vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.21 22:46:18 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 2 2.77 12 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79 20 2.82 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 31 2.79 21 2.80 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77 25 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.81 10 2.82 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 37 2.77 31 2.77 17 2.77 30 2.77 39 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 39 2.77 32 2.77 46 2.77 22 2.77 8 2.79 2 2.80 4 2.81 24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 27 2.77 41 2.77 26 2.78 7 2.79 14 2.80 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.78 25 2.78 32 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.78 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 44 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 31 2.77 21 2.77 48 2.77 32 2.78 28 2.78 17 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 30 2.78 24 2.78 26 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.75 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.79 42 2.79 50 2.81 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.77 40 2.78 36 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78 40 2.78 55 2.79 64 2.81 58 2.81 37 0.581 0.081 0.157- 42 2.76 31 2.77 30 2.77 21 2.77 40 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.81 56 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 23 2.77 37 2.77 21 2.77 35 2.78 33 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 43 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78 45 2.79 60 2.80 62 2.80 64 2.81 42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78 43 2.79 33 2.79 60 2.82 52 2.83 43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.79 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.79 63 2.80 62 2.81 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77 37 2.78 54 2.80 59 2.81 52 2.81 49 0.415 0.414 0.233- 65 2.65 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79 62 2.79 53 2.80 51 2.81 50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.82 51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.79 35 2.80 49 2.81 53 2.81 50 2.82 34 2.85 33 2.86 52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.81 37 2.81 42 2.83 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 2.78 43 2.79 55 2.80 49 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.79 35 2.79 58 2.79 46 2.81 39 2.81 58 0.913 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81 44 2.81 60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.665 0.236- 66 2.70 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.81 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 45 2.80 46 2.80 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.81 41 2.81 38 2.81 65 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.65 66 0.423 0.529 0.314- 69 0.98 65 1.57 67 2.42 49 2.70 62 2.70 67 0.251 0.458 0.320- 70 0.99 68 1.55 66 2.42 51 2.71 68 0.093 0.567 0.319- 70 0.98 67 1.55 51 2.75 69 0.420 0.444 0.321- 65 0.98 66 0.98 70 0.157 0.466 0.319- 68 0.98 67 0.99 71 0.566 0.447 0.403- 72 0.308 0.574 0.412- 73 0.439 0.444 0.414- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663649400 0.664967840 0.999876050 0.413908200 0.914732980 0.999728620 0.413937510 0.665083940 0.999913850 0.163797470 0.915007100 0.999614840 0.913946460 0.414780290 0.000179630 0.913761690 0.165045550 0.999875610 0.664007390 0.414785700 0.999736520 0.163855340 0.165131090 0.000247060 0.913586710 0.915124180 0.999637280 0.913632500 0.664844760 0.999958230 0.663839080 0.914824410 0.999711690 0.163742170 0.665037270 0.999862690 0.664110740 0.164692010 0.999821540 0.413929530 0.414714110 0.999803840 0.413747300 0.164706700 0.000113210 0.163716190 0.414703060 0.000142850 0.747371480 0.747739760 0.078910170 0.747522280 0.497993310 0.078968130 0.497549220 0.747921020 0.079115830 0.997942920 0.497619630 0.079556990 0.497306770 0.997842370 0.078944030 0.247321960 0.248558020 0.079832040 0.247678440 0.998134990 0.078836100 0.998307090 0.248629330 0.079518130 0.497656510 0.497768290 0.078665120 0.247426130 0.748193700 0.078683250 0.247364210 0.497784330 0.078958430 0.997344040 0.747707490 0.078695780 0.747699860 0.248067040 0.078949410 0.747179550 0.998271110 0.078882050 0.496815850 0.248064920 0.078932510 0.997264790 0.998787800 0.078640980 0.329693990 0.331645620 0.157292610 0.081066680 0.581108220 0.156985410 0.081975700 0.332115700 0.158562870 0.830678890 0.580902800 0.156865910 0.580656580 0.081405020 0.156772930 0.581162240 0.830998740 0.156713250 0.330936390 0.080559540 0.156993830 0.830903310 0.831659650 0.156338770 0.581454100 0.580289260 0.156777990 0.581756810 0.330146070 0.156164640 0.331102930 0.582008260 0.156013330 0.832044990 0.330559150 0.156737800 0.330436020 0.831674820 0.156533000 0.081029370 0.081865570 0.156797310 0.079828950 0.832773820 0.155889400 0.831139830 0.081437500 0.156755840 0.414806770 0.413907910 0.233348200 0.414998690 0.162208210 0.236046770 0.160851530 0.415996810 0.238459490 0.665241790 0.163069640 0.236272920 0.163424890 0.667906190 0.234396520 0.914093980 0.914899650 0.235960500 0.911594090 0.666690700 0.235469150 0.664274700 0.914018210 0.236039330 0.164671930 0.162949570 0.236646450 0.912652240 0.414324530 0.236518070 0.914626500 0.163905190 0.236223630 0.665624990 0.413870390 0.235875610 0.414593920 0.913853580 0.236165550 0.415228280 0.665345620 0.235937650 0.164564060 0.914592100 0.235873520 0.664235990 0.664228750 0.236218200 0.516226760 0.366546480 0.318032630 0.423466310 0.529212850 0.314171860 0.250809100 0.457632370 0.320314310 0.092844290 0.567240500 0.318746140 0.419927510 0.444076910 0.321017470 0.157467830 0.466268600 0.318818800 0.566109400 0.446630580 0.403185880 0.307955610 0.574453840 0.412010510 0.439087430 0.444076390 0.413524870 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66364940 0.66496784 0.99987605 0.41390820 0.91473298 0.99972862 0.41393751 0.66508394 0.99991385 0.16379747 0.91500710 0.99961484 0.91394646 0.41478029 0.00017963 0.91376169 0.16504555 0.99987561 0.66400739 0.41478570 0.99973652 0.16385534 0.16513109 0.00024706 0.91358671 0.91512418 0.99963728 0.91363250 0.66484476 0.99995823 0.66383908 0.91482441 0.99971169 0.16374217 0.66503727 0.99986269 0.66411074 0.16469201 0.99982154 0.41392953 0.41471411 0.99980384 0.41374730 0.16470670 0.00011321 0.16371619 0.41470306 0.00014285 0.74737148 0.74773976 0.07891017 0.74752228 0.49799331 0.07896813 0.49754922 0.74792102 0.07911583 0.99794292 0.49761963 0.07955699 0.49730677 0.99784237 0.07894403 0.24732196 0.24855802 0.07983204 0.24767844 0.99813499 0.07883610 0.99830709 0.24862933 0.07951813 0.49765651 0.49776829 0.07866512 0.24742613 0.74819370 0.07868325 0.24736421 0.49778433 0.07895843 0.99734404 0.74770749 0.07869578 0.74769986 0.24806704 0.07894941 0.74717955 0.99827111 0.07888205 0.49681585 0.24806492 0.07893251 0.99726479 0.99878780 0.07864098 0.32969399 0.33164562 0.15729261 0.08106668 0.58110822 0.15698541 0.08197570 0.33211570 0.15856287 0.83067889 0.58090280 0.15686591 0.58065658 0.08140502 0.15677293 0.58116224 0.83099874 0.15671325 0.33093639 0.08055954 0.15699383 0.83090331 0.83165965 0.15633877 0.58145410 0.58028926 0.15677799 0.58175681 0.33014607 0.15616464 0.33110293 0.58200826 0.15601333 0.83204499 0.33055915 0.15673780 0.33043602 0.83167482 0.15653300 0.08102937 0.08186557 0.15679731 0.07982895 0.83277382 0.15588940 0.83113983 0.08143750 0.15675584 0.41480677 0.41390791 0.23334820 0.41499869 0.16220821 0.23604677 0.16085153 0.41599681 0.23845949 0.66524179 0.16306964 0.23627292 0.16342489 0.66790619 0.23439652 0.91409398 0.91489965 0.23596050 0.91159409 0.66669070 0.23546915 0.66427470 0.91401821 0.23603933 0.16467193 0.16294957 0.23664645 0.91265224 0.41432453 0.23651807 0.91462650 0.16390519 0.23622363 0.66562499 0.41387039 0.23587561 0.41459392 0.91385358 0.23616555 0.41522828 0.66534562 0.23593765 0.16456406 0.91459210 0.23587352 0.66423599 0.66422875 0.23621820 0.51622676 0.36654648 0.31803263 0.42346631 0.52921285 0.31417186 0.25080910 0.45763237 0.32031431 0.09284429 0.56724050 0.31874614 0.41992751 0.44407691 0.32101747 0.15746783 0.46626860 0.31881880 0.56610940 0.44663058 0.40318588 0.30795561 0.57445384 0.41201051 0.43908743 0.44407639 0.41352487 position of ions in cartesian coordinates (Angst): 11.04403007 6.38471319 29.04880968 9.65973494 8.78284237 29.04452649 8.27614300 6.38582792 29.04990786 6.88830195 8.78547434 29.04122090 12.43214635 3.98252822 0.00521868 11.04570586 1.58469092 29.04879690 9.66112696 3.98258016 29.04475600 2.73204360 1.58551224 0.00717769 15.20178903 8.78659849 29.04187284 13.81488532 6.38353143 29.05119721 12.43120036 8.78372024 29.04403463 5.50199366 6.38537982 29.04842154 8.27589100 1.58129639 29.04722604 6.88814197 3.98189279 29.04671181 5.50021810 1.58143744 0.00328902 4.11399052 3.98178669 0.00415014 12.43109034 7.17945082 2.29253067 11.04830536 4.78150109 2.29421455 9.66234082 7.18119120 2.29850559 13.82262239 4.77791319 2.31132235 11.04507924 9.58082024 2.29351438 4.11990263 2.38653898 2.31931322 8.27909712 9.58362984 2.29037876 12.44639470 2.38722366 2.31019337 8.27682126 4.77934055 2.28541138 6.89076281 7.18380934 2.28593810 5.50194457 4.77949456 2.29393274 15.20233214 7.17914098 2.28630212 9.66482047 2.38182481 2.29367069 13.81777037 9.58493680 2.29171372 6.88328287 2.38180446 2.29317970 16.59330457 9.58989782 2.28471005 5.49374499 3.18430762 4.56972951 4.12012233 5.57953196 4.56080461 2.74992304 3.18882112 4.60663363 12.42985894 5.57755961 4.55733285 6.88894586 0.78161330 4.55463155 11.04988715 7.97886498 4.55289771 4.11563630 0.77349539 4.56104923 13.82240505 7.98521073 4.54201816 9.66332758 5.57166868 4.55477856 8.28002750 3.16990964 4.53695926 6.89723847 5.58817373 4.53256334 11.05723732 3.17387584 4.55361094 8.27385852 7.98535639 4.54766101 1.35218216 0.78603528 4.55533985 5.50149534 7.99590848 4.52896288 9.66620857 0.78192515 4.55413505 6.89339871 3.97415203 6.77932775 5.50024188 1.55744810 6.85772771 4.08940216 3.99420868 6.92782305 8.27943731 1.56571915 6.86429792 5.51437972 6.41292586 6.80978397 15.20616841 8.78444266 6.85522136 13.80251855 6.40125529 6.84094646 12.43156090 8.77597948 6.85751156 2.72900391 1.56456629 6.87514986 12.41527098 3.97815222 6.87142011 11.04897239 1.57374171 6.86286592 9.67398715 3.97379178 6.85275510 9.66246254 8.77439878 6.86117856 8.29190425 6.38834046 6.85455751 6.89450052 8.78148971 6.85269438 11.04643642 6.37761679 6.86270817 7.75528625 3.51940952 9.23961459 7.62859329 5.08125665 9.12744992 5.31755734 4.39397404 9.30590290 4.17382450 5.44638054 9.26034378 7.11741217 4.26382079 9.32633139 4.33056656 4.47689512 9.26245473 8.75227226 4.28833995 11.71352179 6.59872891 5.51563968 11.96989856 7.32983340 4.26381580 12.01389437 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4690 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4215433E+04 (-0.2537981E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.341909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010427 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64179892 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400664.98393081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12405974 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00201927 eigenvalues EBANDS = 2463.21706497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.43313601 eV energy without entropy = 4215.43515527 energy(sigma->0) = 4215.43380909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4321608E+04 (-0.3927490E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.341909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010427 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64179892 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400664.98393081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12405974 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00167804 eigenvalues EBANDS = -1858.39155170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.17513944 eV energy without entropy = -106.17346140 energy(sigma->0) = -106.17458010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.3212506E+03 (-0.3001776E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.341909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010427 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64179892 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400664.98393081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12405974 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00981213 eigenvalues EBANDS = -2179.65359888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.42569644 eV energy without entropy = -427.43550857 energy(sigma->0) = -427.42896715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8510203E+01 (-0.8410881E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.341909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010427 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64179892 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400664.98393081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12405974 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01186720 eigenvalues EBANDS = -2188.16585736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.93589986 eV energy without entropy = -435.94776706 energy(sigma->0) = -435.93985559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2905507E+00 (-0.2897525E+00) number of electron 674.0000008 magnetization 69.8724715 augmentation part 188.3606420 magnetization 53.6383979 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.341909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99159E+01 rms(broyden)= 0.99155E+01 rms(prec ) = 0.99915E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64179892 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400664.98393081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12405974 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01188120 eigenvalues EBANDS = -2188.45642209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.22645058 eV energy without entropy = -436.23833179 energy(sigma->0) = -436.23041098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9711 total energy-change (2. order) : 0.4731543E+02 (-0.1106061E+02) number of electron 674.0000009 magnetization 67.0805256 augmentation part 199.3607637 magnetization 50.5056599 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.796257 electrons x Angstroem Tr[quadrupol] -14392.648777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018549 eV added-field ion interaction 37.765671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71752E+01 rms(broyden)= 0.71746E+01 rms(prec ) = 0.76702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.39934798 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -399809.91787554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61459045 PAW double counting = 52044.44128913 -50336.17793390 entropy T*S EENTRO = 0.01806249 eigenvalues EBANDS = -2948.87273750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91101814 eV energy without entropy = -388.92908062 energy(sigma->0) = -388.91703897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.3886235E+03 (-0.4121315E+02) number of electron 674.0000008 magnetization 65.5126244 augmentation part 182.1223463 magnetization 47.4530808 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.227114 electrons x Angstroem Tr[quadrupol] -14404.507136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.134428 eV added-field ion interaction -239.607518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14583E+02 rms(broyden)= 0.14583E+02 rms(prec ) = 0.19538E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6140 1.0747 0.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1112.91027929 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400655.43451551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.80581313 PAW double counting = 56000.36929156 -54325.56523525 entropy T*S EENTRO = 0.00076500 eigenvalues EBANDS = -2172.20514189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -777.53450492 eV energy without entropy = -777.53526992 energy(sigma->0) = -777.53475992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10063 total energy-change (2. order) : 0.2805242E+03 (-0.1112649E+02) number of electron 674.0000008 magnetization 62.7410972 augmentation part 196.1169198 magnetization 50.3646994 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.421822 electrons x Angstroem Tr[quadrupol] -14408.219540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171588 eV added-field ion interaction 93.187098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90718E+01 rms(broyden)= 0.90715E+01 rms(prec ) = 0.10274E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6317 1.4050 0.3289 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.66773508 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400382.45228985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.95573523 PAW double counting = 57943.28927575 -56292.90416519 entropy T*S EENTRO = -0.02337400 eigenvalues EBANDS = -2474.12742566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.01026988 eV energy without entropy = -496.98689588 energy(sigma->0) = -497.00247855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.8231583E+02 (-0.6653873E+01) number of electron 674.0000009 magnetization 60.3426072 augmentation part 200.8011358 magnetization 48.5428627 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.269657 electrons x Angstroem Tr[quadrupol] -14386.284579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002127 eV added-field ion interaction -11.984988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55603E+01 rms(broyden)= 0.55601E+01 rms(prec ) = 0.73140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 1.6918 0.6327 0.3827 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.66511011 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -399765.76634427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.32802022 PAW double counting = 60628.23045766 -59006.87048351 entropy T*S EENTRO = -0.00862789 eigenvalues EBANDS = -2878.85680790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69443683 eV energy without entropy = -414.68580894 energy(sigma->0) = -414.69156087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) : 0.1831089E+02 (-0.4089412E+01) number of electron 674.0000009 magnetization 58.5787329 augmentation part 199.9526356 magnetization 43.8805135 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.369963 electrons x Angstroem Tr[quadrupol] -14411.424722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.164318 eV added-field ion interaction -91.191668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42533E+01 rms(broyden)= 0.42527E+01 rms(prec ) = 0.61069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 1.8404 0.6133 0.5245 0.3688 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.29623917 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400408.22822642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.00389220 PAW double counting = 61096.18924822 -59467.73625999 entropy T*S EENTRO = -0.02217379 eigenvalues EBANDS = -2146.47050686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.38354872 eV energy without entropy = -396.36137492 energy(sigma->0) = -396.37615745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10350 total energy-change (2. order) : 0.2871988E+01 (-0.2494944E+01) number of electron 674.0000009 magnetization 56.8849119 augmentation part 199.2985131 magnetization 41.0569994 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.589472 electrons x Angstroem Tr[quadrupol] -14424.105885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010166 eV added-field ion interaction -24.440540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47491E+01 rms(broyden)= 0.47488E+01 rms(prec ) = 0.60482E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6761 2.1386 0.7246 0.4310 0.4310 0.1279 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.20151991 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400628.14697863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52506581 PAW double counting = 61568.55439762 -59941.73686250 entropy T*S EENTRO = -0.01039636 eigenvalues EBANDS = -1991.48254558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.51156098 eV energy without entropy = -393.50116462 energy(sigma->0) = -393.50809553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9958 total energy-change (2. order) : 0.1699764E+02 (-0.7741207E+00) number of electron 674.0000009 magnetization 55.8993752 augmentation part 200.3983989 magnetization 39.7885370 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.038103 electrons x Angstroem Tr[quadrupol] -14416.264362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.693498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30101E+01 rms(broyden)= 0.30093E+01 rms(prec ) = 0.38329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6376 2.0720 0.6170 0.6170 0.3845 0.3845 0.1269 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34568075 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400440.47159219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03529835 PAW double counting = 62289.75553939 -60671.99251764 entropy T*S EENTRO = 0.01028005 eigenvalues EBANDS = -2178.78084991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51392245 eV energy without entropy = -376.52420250 energy(sigma->0) = -376.51734913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.5614975E+00 (-0.3307330E+00) number of electron 674.0000009 magnetization 55.2584048 augmentation part 200.8266105 magnetization 39.2216716 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.236099 electrons x Angstroem Tr[quadrupol] -14411.303233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction 7.675785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24670E+01 rms(broyden)= 0.24669E+01 rms(prec ) = 0.32058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6013 2.0911 0.5921 0.4817 0.4817 0.4068 0.4068 0.1272 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.32637949 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400326.46826337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.37379658 PAW double counting = 62116.65611438 -60497.91434323 entropy T*S EENTRO = 0.00038658 eigenvalues EBANDS = -2297.51073410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.95242490 eV energy without entropy = -375.95281148 energy(sigma->0) = -375.95255376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.1460611E+01 (-0.1384503E+00) number of electron 674.0000009 magnetization 53.8495498 augmentation part 200.9122867 magnetization 38.1787771 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.258798 electrons x Angstroem Tr[quadrupol] -14408.198367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001959 eV added-field ion interaction 6.869442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16640E+01 rms(broyden)= 0.16639E+01 rms(prec ) = 0.20234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6191 2.1360 0.7119 0.7119 0.6172 0.4169 0.4169 0.1271 0.2404 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.51970843 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400266.68488464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.80152397 PAW double counting = 62134.48971871 -60515.98508586 entropy T*S EENTRO = -0.01351893 eigenvalues EBANDS = -2353.20351451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49181407 eV energy without entropy = -374.47829514 energy(sigma->0) = -374.48730776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10459 total energy-change (2. order) :-0.2541412E+01 (-0.1303877E+00) number of electron 674.0000009 magnetization 52.0739335 augmentation part 201.0419913 magnetization 36.2925443 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.336369 electrons x Angstroem Tr[quadrupol] -14402.876945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003310 eV added-field ion interaction 7.924851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12167E+01 rms(broyden)= 0.12166E+01 rms(prec ) = 0.13236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6239 2.1114 0.8722 0.8722 0.5449 0.5449 0.3657 0.3657 0.1271 0.2372 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57376604 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400160.52225834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.82863896 PAW double counting = 62219.56365613 -60601.98606025 entropy T*S EENTRO = -0.00692295 eigenvalues EBANDS = -2459.06828430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.03322595 eV energy without entropy = -377.02630300 energy(sigma->0) = -377.03091830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.5106116E+01 (-0.1119733E+00) number of electron 674.0000009 magnetization 49.2746462 augmentation part 201.0218825 magnetization 33.8691925 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.432366 electrons x Angstroem Tr[quadrupol] -14401.129407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005469 eV added-field ion interaction 24.376718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13383E+01 rms(broyden)= 0.13383E+01 rms(prec ) = 0.16070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6506 1.9675 1.1141 1.1141 0.6517 0.6517 0.3646 0.3646 0.3670 0.1271 0.2489 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.02347453 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400123.87667030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.90744174 PAW double counting = 62165.00043731 -60546.03697432 entropy T*S EENTRO = -0.01222962 eigenvalues EBANDS = -2515.72906017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.13934208 eV energy without entropy = -382.12711246 energy(sigma->0) = -382.13526554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11238 total energy-change (2. order) :-0.5211512E+01 (-0.1924669E+00) number of electron 674.0000009 magnetization 46.8521795 augmentation part 200.6492367 magnetization 32.0183437 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.547942 electrons x Angstroem Tr[quadrupol] -14401.522419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008784 eV added-field ion interaction 37.432313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10203E+01 rms(broyden)= 0.10203E+01 rms(prec ) = 0.11435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 1.8017 1.8017 0.9858 0.6796 0.6796 0.5780 0.3647 0.3647 0.1271 0.2546 0.2257 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.07575436 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400139.56213674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84700499 PAW double counting = 62039.36195186 -60417.32971801 entropy T*S EENTRO = -0.00390548 eigenvalues EBANDS = -2518.32404384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.35085411 eV energy without entropy = -387.34694864 energy(sigma->0) = -387.34955229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.3592354E+01 (-0.9496091E-01) number of electron 674.0000009 magnetization 44.7381791 augmentation part 200.4915715 magnetization 30.3129858 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.706706 electrons x Angstroem Tr[quadrupol] -14400.568170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014611 eV added-field ion interaction 31.409794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69086E+00 rms(broyden)= 0.69084E+00 rms(prec ) = 0.73001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 1.9690 1.9690 0.8819 0.6643 0.6643 0.6770 0.3784 0.3784 0.3796 0.1271 0.2404 0.2404 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.04740881 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400139.69232637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.34985158 PAW double counting = 62024.79823791 -60401.86645633 entropy T*S EENTRO = -0.00998118 eigenvalues EBANDS = -2514.15418130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.94320811 eV energy without entropy = -390.93322693 energy(sigma->0) = -390.93988105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.3160849E+01 (-0.4883971E-01) number of electron 674.0000009 magnetization 41.5517025 augmentation part 200.4854808 magnetization 27.7552382 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.757057 electrons x Angstroem Tr[quadrupol] -14400.210645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016767 eV added-field ion interaction 42.682764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65932E+00 rms(broyden)= 0.65931E+00 rms(prec ) = 0.73471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.1326 2.1326 0.8516 0.8516 0.6956 0.6956 0.6802 0.3812 0.3812 0.1271 0.3162 0.2474 0.2259 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.31822269 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400122.71973715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.03456900 PAW double counting = 62053.44676734 -60430.81379346 entropy T*S EENTRO = -0.01382501 eigenvalues EBANDS = -2542.94049963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.10405746 eV energy without entropy = -394.09023245 energy(sigma->0) = -394.09944912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.3681112E+01 (-0.1012862E+00) number of electron 674.0000009 magnetization 38.2072963 augmentation part 200.4963302 magnetization 25.5013994 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.769981 electrons x Angstroem Tr[quadrupol] -14399.793199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017345 eV added-field ion interaction 48.006088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72193E+00 rms(broyden)= 0.72192E+00 rms(prec ) = 0.84799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 2.2843 2.2843 1.0500 1.0500 0.6852 0.6852 0.6348 0.3730 0.3730 0.4210 0.1271 0.2967 0.2436 0.2249 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.64096912 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400108.49319284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.50609782 PAW double counting = 62048.77460096 -60426.35612642 entropy T*S EENTRO = -0.01749482 eigenvalues EBANDS = -2563.42426253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.78516995 eV energy without entropy = -397.76767513 energy(sigma->0) = -397.77933835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11921 total energy-change (2. order) :-0.2981302E+01 (-0.1089748E+00) number of electron 674.0000009 magnetization 35.0148624 augmentation part 200.4260581 magnetization 23.6405856 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.771335 electrons x Angstroem Tr[quadrupol] -14400.004844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017406 eV added-field ion interaction 45.789112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68538E+00 rms(broyden)= 0.68537E+00 rms(prec ) = 0.78908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7529 2.4819 2.4819 1.2264 1.2264 0.6665 0.6665 0.6131 0.6131 0.3738 0.3738 0.1271 0.3227 0.1821 0.2414 0.2340 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.42393213 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400113.37777739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.44140191 PAW double counting = 62012.48399125 -60389.92664363 entropy T*S EENTRO = -0.01768381 eigenvalues EBANDS = -2557.37793127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.76647205 eV energy without entropy = -400.74878824 energy(sigma->0) = -400.76057744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11802 total energy-change (2. order) :-0.2767903E+01 (-0.8804868E-01) number of electron 674.0000009 magnetization 29.3254499 augmentation part 200.3371171 magnetization 19.1089803 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.710058 electrons x Angstroem Tr[quadrupol] -14400.724049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014750 eV added-field ion interaction 42.151494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57726E+00 rms(broyden)= 0.57725E+00 rms(prec ) = 0.66018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8287 3.7377 2.4020 1.3813 1.3813 0.6703 0.6703 0.6902 0.6902 0.3759 0.3759 0.4329 0.1271 0.2988 0.2461 0.2261 0.1821 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.78896981 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400128.16299285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.33536635 PAW double counting = 61945.33943641 -60322.38806543 entropy T*S EENTRO = -0.01537982 eigenvalues EBANDS = -2540.01594810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.53437486 eV energy without entropy = -403.51899505 energy(sigma->0) = -403.52924826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12934 total energy-change (2. order) :-0.4165231E+01 (-0.1970581E+00) number of electron 674.0000009 magnetization 25.9942585 augmentation part 200.1183278 magnetization 18.0442871 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.509743 electrons x Angstroem Tr[quadrupol] -14402.011762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007602 eV added-field ion interaction 21.134809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60727E+00 rms(broyden)= 0.60725E+00 rms(prec ) = 0.71030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8612 4.5068 2.5066 1.4364 1.4364 0.6770 0.6770 0.6968 0.6968 0.5550 0.3763 0.3763 0.1271 0.2954 0.2954 0.2411 0.2275 0.1821 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.77943246 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400165.49267996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.18760901 PAW double counting = 61819.54901295 -60195.89742043 entropy T*S EENTRO = -0.02149346 eigenvalues EBANDS = -2483.38830566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.69960634 eV energy without entropy = -407.67811288 energy(sigma->0) = -407.69244186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.2062357E+01 (-0.6603742E-01) number of electron 674.0000009 magnetization 24.9982024 augmentation part 200.0044395 magnetization 18.6337960 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.312529 electrons x Angstroem Tr[quadrupol] -14403.637311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002857 eV added-field ion interaction 12.025513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64313E+00 rms(broyden)= 0.64312E+00 rms(prec ) = 0.77155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 4.4880 2.4887 1.4312 1.4312 0.6763 0.6763 0.6995 0.6995 0.5543 0.3763 0.3763 0.1271 0.3035 0.2901 0.2419 0.2273 0.1821 0.1925 0.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.67488098 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400195.61051078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59183547 PAW double counting = 61730.96755707 -60106.88875522 entropy T*S EENTRO = -0.02211655 eigenvalues EBANDS = -2445.05909280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76196308 eV energy without entropy = -409.73984654 energy(sigma->0) = -409.75459090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.2774618E+00 (-0.7706052E-02) number of electron 674.0000009 magnetization 24.1548669 augmentation part 199.9799015 magnetization 18.2413613 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.276676 electrons x Angstroem Tr[quadrupol] -14404.955183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002239 eV added-field ion interaction 22.202933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60104E+00 rms(broyden)= 0.60104E+00 rms(prec ) = 0.71247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7926 4.4768 2.4801 1.4275 1.4275 0.6764 0.6764 0.7033 0.7033 0.5627 0.3762 0.3762 0.2738 0.3040 0.2946 0.1271 0.2418 0.2274 0.1821 0.1922 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.85291899 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400207.17065669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36828028 PAW double counting = 61703.25929653 -60079.07103436 entropy T*S EENTRO = -0.02290006 eigenvalues EBANDS = -2443.83956831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03942487 eV energy without entropy = -410.01652481 energy(sigma->0) = -410.03179151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.4679437E+00 (-0.4569159E-02) number of electron 674.0000009 magnetization 23.8966812 augmentation part 199.9667401 magnetization 18.4138677 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.204936 electrons x Angstroem Tr[quadrupol] -14405.110759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001229 eV added-field ion interaction 11.554272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62119E+00 rms(broyden)= 0.62119E+00 rms(prec ) = 0.74113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 4.4549 2.4650 1.4189 1.4189 0.7768 0.6774 0.6774 0.7074 0.7074 0.5726 0.3764 0.3764 0.1271 0.2985 0.2933 0.2309 0.2309 0.2414 0.2272 0.1821 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.20526844 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400215.72827431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96788977 PAW double counting = 61685.59347351 -60061.38758480 entropy T*S EENTRO = -0.02074493 eigenvalues EBANDS = -2424.72163501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50736859 eV energy without entropy = -410.48662366 energy(sigma->0) = -410.50045361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.2888832E-01 (-0.9295048E-03) number of electron 674.0000009 magnetization 25.9961594 augmentation part 199.9638748 magnetization 20.6418505 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.177944 electrons x Angstroem Tr[quadrupol] -14405.138073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000926 eV added-field ion interaction 7.908787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62746E+00 rms(broyden)= 0.62746E+00 rms(prec ) = 0.75176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8501 4.4751 2.2328 2.3990 1.3967 1.3967 0.6821 0.6821 0.7034 0.7034 0.5787 0.5787 0.3752 0.3752 0.4250 0.1271 0.3029 0.2621 0.2433 0.2267 0.1821 0.1934 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.56008592 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400218.16176378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95768489 PAW double counting = 61680.91681014 -60056.71178701 entropy T*S EENTRO = -0.02003199 eigenvalues EBANDS = -2418.66149383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53625691 eV energy without entropy = -410.51622492 energy(sigma->0) = -410.52957958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12829 total energy-change (2. order) : 0.5214855E+00 (-0.8164105E-02) number of electron 674.0000009 magnetization 30.6100241 augmentation part 199.9968908 magnetization 24.1301412 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.280159 electrons x Angstroem Tr[quadrupol] -14404.152612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002296 eV added-field ion interaction 23.318332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71436E+00 rms(broyden)= 0.71436E+00 rms(prec ) = 0.89675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 5.1453 4.8775 2.3787 1.3884 1.3884 0.9050 0.9050 0.6765 0.6765 0.6649 0.6649 0.4574 0.3757 0.3757 0.1271 0.3088 0.3088 0.2454 0.2454 0.2258 0.1821 0.1938 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.96826169 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400196.74460614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61406457 PAW double counting = 61724.51996207 -60100.47388910 entropy T*S EENTRO = -0.02026641 eigenvalues EBANDS = -2455.46253683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01477138 eV energy without entropy = -409.99450497 energy(sigma->0) = -410.00801591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15530 total energy-change (2. order) : 0.9373915E+00 (-0.2926508E-01) number of electron 674.0000009 magnetization 32.2948882 augmentation part 200.0616489 magnetization 23.3721019 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.344335 electrons x Angstroem Tr[quadrupol] -14401.127490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003469 eV added-field ion interaction 20.440931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94932E+00 rms(broyden)= 0.94931E+00 rms(prec ) = 0.12686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 6.4210 4.8533 2.4119 1.3996 1.3996 0.9013 0.9013 0.6750 0.6750 0.6613 0.6613 0.4973 0.3757 0.3757 0.1271 0.2976 0.2976 0.2538 0.2538 0.2383 0.2275 0.1821 0.1938 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.08968781 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400161.49329065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.29025118 PAW double counting = 61792.36715086 -60168.57542398 entropy T*S EENTRO = -0.02641484 eigenvalues EBANDS = -2488.31357897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07737984 eV energy without entropy = -409.05096499 energy(sigma->0) = -409.06857489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) : 0.9193379E+00 (-0.2797743E-02) number of electron 674.0000009 magnetization 28.5378636 augmentation part 200.0528144 magnetization 18.8902206 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.376123 electrons x Angstroem Tr[quadrupol] -14400.494945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004139 eV added-field ion interaction 17.839113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93223E+00 rms(broyden)= 0.93223E+00 rms(prec ) = 0.12420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 5.2648 4.4082 2.3707 1.3920 1.3920 0.7241 0.9436 0.9436 0.6752 0.6752 0.6539 0.6539 0.5233 0.3756 0.3756 0.1271 0.3157 0.3157 0.2875 0.2519 0.2438 0.2264 0.1821 0.1938 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.48720005 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400155.68217697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27782384 PAW double counting = 61807.34721165 -60183.48865038 entropy T*S EENTRO = -0.01696424 eigenvalues EBANDS = -2491.66672462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.15804191 eV energy without entropy = -408.14107767 energy(sigma->0) = -408.15238716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13850 total energy-change (2. order) :-0.1272909E+01 (-0.1339459E-01) number of electron 674.0000009 magnetization 25.0406961 augmentation part 200.0417411 magnetization 17.2243175 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.241845 electrons x Angstroem Tr[quadrupol] -14401.610477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001711 eV added-field ion interaction 10.027311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10593E+01 rms(broyden)= 0.10593E+01 rms(prec ) = 0.14107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 5.4906 2.5361 2.5361 2.3804 1.3961 1.3961 0.9707 0.9707 0.6746 0.6746 0.6443 0.6443 0.5424 0.3755 0.3755 0.1271 0.3292 0.3292 0.2980 0.2511 0.2445 0.2263 0.1821 0.1937 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67782575 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400173.21334970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.08761093 PAW double counting = 61770.57126259 -60146.75845932 entropy T*S EENTRO = -0.03391476 eigenvalues EBANDS = -2466.34616543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43095120 eV energy without entropy = -409.39703644 energy(sigma->0) = -409.41964628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13427 total energy-change (2. order) :-0.4288295E+00 (-0.1042188E-01) number of electron 674.0000009 magnetization 26.5795231 augmentation part 199.9900859 magnetization 20.5486395 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.116213 electrons x Angstroem Tr[quadrupol] -14402.937264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 4.471650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11033E+01 rms(broyden)= 0.11033E+01 rms(prec ) = 0.14749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 5.5073 4.6672 2.3517 1.3910 1.3910 0.9627 0.9627 0.7710 0.7710 0.6752 0.6752 0.6410 0.6410 0.5650 0.3755 0.3755 0.1271 0.3281 0.3281 0.2976 0.2483 0.2458 0.2263 0.1937 0.1821 0.1656 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.12348080 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400194.10614319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69240648 PAW double counting = 61730.91582095 -60106.95133664 entropy T*S EENTRO = -0.01807550 eigenvalues EBANDS = -2440.10017230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85978065 eV energy without entropy = -409.84170515 energy(sigma->0) = -409.85375549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) : 0.8385040E+00 (-0.1351919E-02) number of electron 674.0000009 magnetization 29.6224742 augmentation part 200.0157222 magnetization 22.8472681 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.152849 electrons x Angstroem Tr[quadrupol] -14402.473193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000683 eV added-field ion interaction 5.425282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11077E+01 rms(broyden)= 0.11077E+01 rms(prec ) = 0.14755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 6.7877 5.4448 2.3644 1.3961 1.3961 1.0790 1.0790 0.9668 0.9668 0.6750 0.6750 0.6277 0.6277 0.5902 0.3755 0.3755 0.3352 0.3352 0.1271 0.2993 0.2510 0.2446 0.2263 0.1929 0.1821 0.1856 0.1652 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07682376 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400186.47448092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.59418488 PAW double counting = 61745.80521440 -60122.01587533 entropy T*S EENTRO = -0.03057317 eigenvalues EBANDS = -2448.56080899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02127662 eV energy without entropy = -408.99070346 energy(sigma->0) = -409.01108557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12054 total energy-change (2. order) : 0.5694011E+00 (-0.4136602E-02) number of electron 674.0000009 magnetization 39.2749391 augmentation part 200.0365177 magnetization 30.7907508 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.207642 electrons x Angstroem Tr[quadrupol] -14401.750915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001261 eV added-field ion interaction 7.370134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10437E+01 rms(broyden)= 0.10437E+01 rms(prec ) = 0.13940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 15.8016 5.9957 2.4192 1.4939 1.4939 1.4510 1.4510 0.9840 0.9840 0.6736 0.6736 0.6355 0.6355 0.5606 0.5606 0.3755 0.3755 0.3762 0.1271 0.3076 0.3001 0.2610 0.2455 0.2455 0.2262 0.1821 0.1938 0.1654 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02109810 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400177.37981350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27939277 PAW double counting = 61761.75795423 -60138.05525379 entropy T*S EENTRO = -0.03335342 eigenvalues EBANDS = -2459.62613868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.45187553 eV energy without entropy = -408.41852211 energy(sigma->0) = -408.44075773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16331 total energy-change (2. order) : 0.1112270E+01 (-0.4708449E-01) number of electron 674.0000009 magnetization 28.8900507 augmentation part 199.9403635 magnetization 18.0405193 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.272960 electrons x Angstroem Tr[quadrupol] -14400.976838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002180 eV added-field ion interaction 9.688557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11135E+01 rms(broyden)= 0.11135E+01 rms(prec ) = 0.13342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 9.7434 6.6829 2.3166 1.5016 1.5016 1.4158 1.4158 0.9394 0.9394 0.6739 0.6739 0.6271 0.6271 0.5930 0.5930 0.2871 0.3755 0.3755 0.3673 0.1271 0.3066 0.2973 0.2521 0.2454 0.2444 0.2262 0.1821 0.1939 0.1653 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.33860295 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400175.14391806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.11945537 PAW double counting = 61788.66363264 -60165.03808001 entropy T*S EENTRO = -0.00667702 eigenvalues EBANDS = -2464.85685970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.33960507 eV energy without entropy = -407.33292805 energy(sigma->0) = -407.33737940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15675 total energy-change (2. order) :-0.2947185E+01 (-0.3788298E-01) number of electron 674.0000009 magnetization 20.6913183 augmentation part 199.9595150 magnetization 12.4479864 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.076345 electrons x Angstroem Tr[quadrupol] -14404.274124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 1.798685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85552E+00 rms(broyden)= 0.85551E+00 rms(prec ) = 0.10862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 8.5715 6.1017 2.2650 1.6100 1.6100 1.2053 1.2545 1.2545 0.9100 0.9100 0.6736 0.6736 0.7008 0.6242 0.6242 0.6189 0.3755 0.3755 0.3725 0.1271 0.3128 0.3128 0.2815 0.2463 0.2463 0.2262 0.2229 0.1821 0.1939 0.1653 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45074000 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400217.75126272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34023113 PAW double counting = 61712.77085028 -60088.92024514 entropy T*S EENTRO = -0.02413250 eigenvalues EBANDS = -2413.73720994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28679012 eV energy without entropy = -410.26265763 energy(sigma->0) = -410.27874596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16475 total energy-change (2. order) :-0.1553640E+01 (-0.4793181E-01) number of electron 674.0000009 magnetization 10.6372401 augmentation part 199.8797027 magnetization 5.9814904 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.174866 electrons x Angstroem Tr[quadrupol] -14408.824655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction -2.554640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70098E+00 rms(broyden)= 0.70095E+00 rms(prec ) = 0.80452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 10.9151 3.4602 3.4602 2.2404 1.6626 1.6626 1.1091 1.1091 0.9443 0.9443 0.6734 0.6734 0.6682 0.6682 0.6483 0.6483 0.4567 0.3755 0.3755 0.3502 0.1271 0.3133 0.2928 0.2474 0.2474 0.2263 0.2362 0.1939 0.1821 0.1653 0.1840 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09669123 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400282.42449573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30637616 PAW double counting = 61630.58302740 -60006.63170015 entropy T*S EENTRO = -0.01712401 eigenvalues EBANDS = -2344.33744357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84042991 eV energy without entropy = -411.82330589 energy(sigma->0) = -411.83472190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16327 total energy-change (2. order) :-0.2498663E+01 (-0.4798886E-01) number of electron 674.0000009 magnetization 4.2336258 augmentation part 199.8111738 magnetization 2.7006323 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.474716 electrons x Angstroem Tr[quadrupol] -14413.918997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006593 eV added-field ion interaction -8.351552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43942E+00 rms(broyden)= 0.43932E+00 rms(prec ) = 0.45459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 13.0408 3.6649 3.6649 2.1996 1.6955 1.6955 1.0652 1.0652 0.9819 0.9819 0.6738 0.6738 0.7051 0.7051 0.6435 0.6435 0.5485 0.3755 0.3755 0.1271 0.3510 0.3426 0.2944 0.2944 0.2468 0.2468 0.2263 0.2319 0.1939 0.1821 0.1653 0.1734 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.29408067 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400347.73329497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63377679 PAW double counting = 61557.57684509 -59933.75969979 entropy T*S EENTRO = 0.01819381 eigenvalues EBANDS = -2272.95323308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33909272 eV energy without entropy = -414.35728653 energy(sigma->0) = -414.34515733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14710 total energy-change (2. order) :-0.1579349E+01 (-0.1562540E-01) number of electron 674.0000009 magnetization 3.9438169 augmentation part 199.3968837 magnetization 3.0710106 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.624225 electrons x Angstroem Tr[quadrupol] -14415.308220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011400 eV added-field ion interaction -35.193723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63927E+00 rms(broyden)= 0.63779E+00 rms(prec ) = 0.74289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 13.2265 3.6481 3.6481 2.1799 1.7040 1.7040 1.0589 1.0589 0.9887 0.9887 0.6739 0.6739 0.7124 0.7124 0.6426 0.6426 0.5465 0.3755 0.3755 0.0403 0.3547 0.3405 0.1271 0.2955 0.2955 0.2469 0.2469 0.2263 0.2325 0.1939 0.1821 0.1653 0.1731 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.44710297 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400365.15270076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06480501 PAW double counting = 61516.64229779 -59893.06689096 entropy T*S EENTRO = 0.01519133 eigenvalues EBANDS = -2228.45248550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91844136 eV energy without entropy = -415.93363269 energy(sigma->0) = -415.92350514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10741 total energy-change (2. order) : 0.5029637E+00 (-0.7575258E-03) number of electron 674.0000009 magnetization 4.1384124 augmentation part 199.2674973 magnetization 3.5059108 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.609961 electrons x Angstroem Tr[quadrupol] -14414.892840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010884 eV added-field ion interaction -47.128780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73653E+00 rms(broyden)= 0.73629E+00 rms(prec ) = 0.86507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 13.4691 3.6144 3.6144 2.1552 1.7343 1.7343 1.0563 1.0563 0.9752 0.9752 0.6739 0.6739 0.7197 0.7197 0.6399 0.6399 0.5472 0.3755 0.3755 0.3564 0.3384 0.0568 0.0568 0.1271 0.2962 0.2962 0.2469 0.2469 0.2263 0.2329 0.1939 0.1821 0.1653 0.1732 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.51256114 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400370.29073609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60123401 PAW double counting = 61517.25394545 -59893.69139146 entropy T*S EENTRO = 0.02197387 eigenvalues EBANDS = -2211.40730334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41547766 eV energy without entropy = -415.43745153 energy(sigma->0) = -415.42280229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10729 total energy-change (2. order) : 0.1114974E+00 (-0.5735508E-03) number of electron 674.0000009 magnetization 4.3591154 augmentation part 199.2792792 magnetization 3.5712102 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.597793 electrons x Angstroem Tr[quadrupol] -14414.808297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010455 eV added-field ion interaction -51.539330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72159E+00 rms(broyden)= 0.72157E+00 rms(prec ) = 0.84600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 13.3922 3.6073 3.6073 2.1242 1.7395 1.7395 1.0615 1.0615 0.9741 0.9741 0.6738 0.6738 0.7202 0.7202 0.6495 0.6495 0.5424 0.2164 0.3755 0.3755 0.3564 0.3350 0.1271 0.3000 0.2918 0.2470 0.2470 0.2263 0.2336 0.1400 0.1400 0.1939 0.1821 0.1653 0.1742 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.10244049 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400373.57512661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74230754 PAW double counting = 61525.68904067 -59902.17398769 entropy T*S EENTRO = 0.02050354 eigenvalues EBANDS = -2203.69339692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30398022 eV energy without entropy = -415.32448376 energy(sigma->0) = -415.31081473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) : 0.1097298E+00 (-0.7379847E-03) number of electron 674.0000009 magnetization 3.6922023 augmentation part 199.5841359 magnetization 3.0461847 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.550578 electrons x Angstroem Tr[quadrupol] -14414.421522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008868 eV added-field ion interaction -50.754127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48008E+00 rms(broyden)= 0.47942E+00 rms(prec ) = 0.55191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 13.9928 3.6217 3.6217 1.9745 1.8435 1.8435 1.0789 1.0789 1.0095 1.0095 0.7279 0.7279 0.6737 0.6737 0.6117 0.6117 0.5406 0.2550 0.3756 0.3756 0.3809 0.3809 0.3353 0.3353 0.1271 0.2853 0.2515 0.2427 0.2427 0.2262 0.2047 0.2047 0.1939 0.1821 0.1653 0.1730 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.88923016 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400367.26756151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71488233 PAW double counting = 61536.82700196 -59913.40291875 entropy T*S EENTRO = 0.00445461 eigenvalues EBANDS = -2210.54357793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19425038 eV energy without entropy = -415.19870498 energy(sigma->0) = -415.19573525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14305 total energy-change (2. order) :-0.8277509E+00 (-0.2382160E-02) number of electron 674.0000009 magnetization 3.7858029 augmentation part 199.1707566 magnetization 3.4257743 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.666805 electrons x Angstroem Tr[quadrupol] -14415.044488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013008 eV added-field ion interaction -61.468325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80034E+00 rms(broyden)= 0.79979E+00 rms(prec ) = 0.95409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 15.7158 3.6474 3.6474 2.0273 2.0273 1.5534 1.3611 1.3611 0.9064 0.9064 0.9043 0.9043 0.6729 0.6729 0.6524 0.6524 0.6649 0.2844 0.5005 0.5005 0.3755 0.3755 0.3563 0.3291 0.1271 0.3045 0.2892 0.2469 0.2469 0.2263 0.2351 0.1939 0.1821 0.1653 0.1732 0.1749 0.1715 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.17089279 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400379.00592677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10972002 PAW double counting = 61555.43865129 -59932.37155075 entropy T*S EENTRO = 0.03031052 eigenvalues EBANDS = -2187.97833718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02200132 eV energy without entropy = -416.05231184 energy(sigma->0) = -416.03210483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15426 total energy-change (2. order) : 0.1395786E+00 (-0.5325156E-02) number of electron 674.0000009 magnetization 1.3112338 augmentation part 199.6178400 magnetization 1.7667853 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.636689 electrons x Angstroem Tr[quadrupol] -14414.633230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011859 eV added-field ion interaction -58.692108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53036E+00 rms(broyden)= 0.52888E+00 rms(prec ) = 0.59932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 18.1822 3.4004 3.4004 2.1436 2.1436 1.5261 1.5261 1.3805 0.9563 0.9563 0.8806 0.8806 0.6730 0.6730 0.7049 0.7049 0.5944 0.5944 0.5841 0.2822 0.3755 0.3755 0.3716 0.1271 0.3210 0.3210 0.2898 0.2699 0.2465 0.2465 0.2263 0.2355 0.1939 0.1821 0.1653 0.1732 0.1750 0.1737 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.94825822 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400352.23743396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80174898 PAW double counting = 61600.12744143 -59977.65120961 entropy T*S EENTRO = 0.01528143 eigenvalues EBANDS = -2216.47074801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88242277 eV energy without entropy = -415.89770420 energy(sigma->0) = -415.88751658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14890 total energy-change (2. order) :-0.3467182E+00 (-0.3095205E-02) number of electron 674.0000009 magnetization 1.4625361 augmentation part 199.6938834 magnetization 2.1923624 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.657054 electrons x Angstroem Tr[quadrupol] -14415.181353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012630 eV added-field ion interaction -58.609010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50181E+00 rms(broyden)= 0.50174E+00 rms(prec ) = 0.57564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2025 18.7232 3.3396 3.3396 2.1963 2.1963 1.6230 1.6230 1.3997 0.9634 0.9634 0.8968 0.8968 0.6733 0.6733 0.7531 0.7531 0.6495 0.6495 0.5518 0.2813 0.3755 0.3755 0.3715 0.3281 0.3281 0.1271 0.2979 0.2776 0.2776 0.2486 0.2465 0.2263 0.2353 0.1939 0.1821 0.1653 0.1731 0.1751 0.1735 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.03058517 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400347.54602496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32762681 PAW double counting = 61601.70054715 -59979.43684313 entropy T*S EENTRO = 0.00955176 eigenvalues EBANDS = -2220.89882252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22914097 eV energy without entropy = -416.23869272 energy(sigma->0) = -416.23232489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13339 total energy-change (2. order) :-0.7516758E-02 (-0.1520735E-02) number of electron 674.0000009 magnetization 2.0439492 augmentation part 200.0395579 magnetization 2.0183459 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.607595 electrons x Angstroem Tr[quadrupol] -14414.864821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010800 eV added-field ion interaction -52.384430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25775E+00 rms(broyden)= 0.25484E+00 rms(prec ) = 0.33182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2101 19.3477 3.3301 3.3301 2.4017 2.4017 1.5911 1.5911 1.4748 0.9791 0.9791 0.9066 0.9066 0.7882 0.7882 0.6736 0.6736 0.6486 0.6486 0.2812 0.5497 0.3755 0.3755 0.3824 0.3824 0.3619 0.1271 0.3057 0.3057 0.2922 0.1738 0.1738 0.2481 0.2460 0.2370 0.2262 0.2206 0.1939 0.1821 0.1749 0.1732 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.25699564 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400329.46528717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19836852 PAW double counting = 61611.01908003 -59988.86450516 entropy T*S EENTRO = 0.00385065 eigenvalues EBANDS = -2244.96939898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23665772 eV energy without entropy = -416.24050838 energy(sigma->0) = -416.23794127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13320 total energy-change (2. order) :-0.3015033E+00 (-0.1460465E-02) number of electron 674.0000009 magnetization 2.3131925 augmentation part 200.0679708 magnetization 2.1631007 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.585629 electrons x Angstroem Tr[quadrupol] -14414.477774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010033 eV added-field ion interaction -48.743341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22712E+00 rms(broyden)= 0.22695E+00 rms(prec ) = 0.30199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 19.9064 3.3005 3.3005 2.4853 2.4853 1.6109 1.6109 1.4855 0.9745 0.9745 0.9864 0.9864 0.7814 0.7814 0.6739 0.6739 0.6030 0.6030 0.2811 0.5592 0.4688 0.4688 0.3755 0.3755 0.3619 0.1271 0.3147 0.3147 0.2914 0.1738 0.1738 0.2718 0.2467 0.2467 0.2355 0.2263 0.1821 0.1653 0.1731 0.1750 0.1939 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.89885113 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400313.66031863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81018751 PAW double counting = 61619.48994580 -59997.45182543 entropy T*S EENTRO = 0.00215336 eigenvalues EBANDS = -2264.21139353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53816103 eV energy without entropy = -416.54031439 energy(sigma->0) = -416.53887882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12124 total energy-change (2. order) :-0.1148681E+00 (-0.6015531E-03) number of electron 674.0000009 magnetization 1.5330856 augmentation part 200.0847274 magnetization 1.3155016 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.573295 electrons x Angstroem Tr[quadrupol] -14414.061920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009615 eV added-field ion interaction -46.006236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18753E+00 rms(broyden)= 0.18751E+00 rms(prec ) = 0.24376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 20.6857 3.2214 3.2214 2.4695 2.4695 1.7324 1.7324 1.4523 1.1422 1.1422 0.9641 0.9641 0.6740 0.6740 0.7506 0.7506 0.6339 0.6339 0.5525 0.5525 0.5583 0.2811 0.3755 0.3755 0.3741 0.3356 0.3356 0.3105 0.1271 0.2859 0.2476 0.2453 0.2453 0.2263 0.2326 0.1738 0.1738 0.1939 0.1821 0.1653 0.1748 0.1734 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.63637449 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400300.33622976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61882708 PAW double counting = 61623.63570427 -60001.65292912 entropy T*S EENTRO = 0.00278037 eigenvalues EBANDS = -2280.14179520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65302911 eV energy without entropy = -416.65580948 energy(sigma->0) = -416.65395590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12289 total energy-change (2. order) :-0.1431988E+00 (-0.7635087E-03) number of electron 674.0000009 magnetization 1.8858984 augmentation part 200.0905039 magnetization 1.7720477 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.598939 electrons x Angstroem Tr[quadrupol] -14414.242889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010495 eV added-field ion interaction -31.981060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10456E+00 rms(broyden)= 0.10456E+00 rms(prec ) = 0.11699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 20.9641 3.1985 3.1985 2.4493 2.4493 1.8109 1.8109 1.3671 1.2832 1.2832 0.9695 0.9695 0.8027 0.8027 0.6734 0.6734 0.6537 0.6537 0.5976 0.5976 0.2811 0.5121 0.3755 0.3755 0.3922 0.3922 0.3540 0.3104 0.1271 0.2835 0.2835 0.1738 0.1738 0.2465 0.2449 0.2449 0.2263 0.2327 0.1939 0.1821 0.1653 0.1748 0.1733 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.66067110 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400285.60688056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37617509 PAW double counting = 61619.79482560 -59997.79216974 entropy T*S EENTRO = 0.00165381 eigenvalues EBANDS = -2308.81474197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79622790 eV energy without entropy = -416.79788171 energy(sigma->0) = -416.79677917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12513 total energy-change (2. order) :-0.3807749E+00 (-0.8426343E-03) number of electron 674.0000009 magnetization 3.0087853 augmentation part 200.1039389 magnetization 2.7944057 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.568147 electrons x Angstroem Tr[quadrupol] -14413.177849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009443 eV added-field ion interaction -33.727149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91146E-01 rms(broyden)= 0.91141E-01 rms(prec ) = 0.10636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 20.0674 3.0037 3.0037 3.2622 1.9112 1.2690 1.2690 0.9055 0.9055 1.0010 1.0010 0.9399 0.9399 0.2906 0.6409 0.6409 0.5713 0.5713 0.4786 0.4786 0.4070 0.4070 0.1722 0.1722 0.1212 0.3252 0.3252 0.3312 0.2982 0.2800 0.1662 0.1690 0.1737 0.1737 0.1824 0.1938 0.2492 0.2413 0.2280 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.91563283 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400264.17780528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90120119 PAW double counting = 61630.69422564 -60008.75997791 entropy T*S EENTRO = 0.00154811 eigenvalues EBANDS = -2328.33606611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17700278 eV energy without entropy = -417.17855089 energy(sigma->0) = -417.17751882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13586 total energy-change (2. order) :-0.4920282E-01 (-0.1632874E-02) number of electron 674.0000009 magnetization 2.7519767 augmentation part 200.1183474 magnetization 2.2783534 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.500526 electrons x Angstroem Tr[quadrupol] -14412.145370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007329 eV added-field ion interaction -22.246047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16229E+00 rms(broyden)= 0.16229E+00 rms(prec ) = 0.20973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 20.6394 3.0197 3.0197 3.2490 2.1259 1.4038 1.4038 0.9698 0.9698 1.0638 1.0638 0.2920 0.8635 0.8635 0.6733 0.6733 0.5575 0.5575 0.4914 0.4914 0.3935 0.3935 0.1723 0.1723 0.3244 0.3244 0.3161 0.3161 0.2798 0.1510 0.1669 0.1669 0.1725 0.1725 0.1841 0.1939 0.2278 0.2442 0.2442 0.2380 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.39884874 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400234.50178829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75671270 PAW double counting = 61651.96520280 -60030.13596872 entropy T*S EENTRO = 0.00258523 eigenvalues EBANDS = -2369.29603682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22620560 eV energy without entropy = -417.22879083 energy(sigma->0) = -417.22706734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11046 total energy-change (2. order) : 0.5869312E-01 (-0.5903923E-03) number of electron 674.0000009 magnetization 2.7802325 augmentation part 200.1111907 magnetization 2.3200921 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.517637 electrons x Angstroem Tr[quadrupol] -14412.042182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007839 eV added-field ion interaction -26.095433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15622E+00 rms(broyden)= 0.15621E+00 rms(prec ) = 0.20653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2035 20.6640 2.9279 2.9279 3.2438 2.0849 1.5929 1.5929 1.0360 1.0360 1.1010 1.1010 0.2944 0.7454 0.7454 0.6816 0.6816 0.6465 0.6465 0.5906 0.5906 0.4890 0.3851 0.3851 0.1732 0.1732 0.3666 0.1210 0.3239 0.3239 0.2932 0.2932 0.2807 0.1658 0.1688 0.1738 0.1738 0.1825 0.1938 0.2492 0.2414 0.2280 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.54895372 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400234.98085865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77088277 PAW double counting = 61643.97979891 -60022.15924766 entropy T*S EENTRO = 0.00254092 eigenvalues EBANDS = -2364.91382126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16751248 eV energy without entropy = -417.17005341 energy(sigma->0) = -417.16835946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) : 0.1838984E-01 (-0.5098703E-03) number of electron 674.0000009 magnetization 2.5267669 augmentation part 200.0685847 magnetization 1.9721745 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.517619 electrons x Angstroem Tr[quadrupol] -14411.889606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007838 eV added-field ion interaction -29.183299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15594E+00 rms(broyden)= 0.15583E+00 rms(prec ) = 0.19770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 20.8231 3.2527 2.8680 2.8680 1.9923 1.6505 1.6505 1.1238 1.1238 1.1144 1.1144 0.2936 0.7883 0.7883 0.8124 0.6534 0.6534 0.6208 0.6208 0.5815 0.5426 0.4173 0.3775 0.3775 0.1718 0.1718 0.1182 0.3568 0.3189 0.3189 0.3001 0.1657 0.1687 0.1739 0.1739 0.1825 0.1937 0.2777 0.2623 0.2493 0.2414 0.2281 0.2308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.46108800 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400235.70284263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76009102 PAW double counting = 61641.71425049 -60019.90737036 entropy T*S EENTRO = 0.00341181 eigenvalues EBANDS = -2361.06198972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14912264 eV energy without entropy = -417.15253444 energy(sigma->0) = -417.15025991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11276 total energy-change (2. order) :-0.9918394E-01 (-0.3150538E-03) number of electron 674.0000009 magnetization 2.0033265 augmentation part 199.9176532 magnetization 1.1821989 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.515522 electrons x Angstroem Tr[quadrupol] -14411.835243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007775 eV added-field ion interaction -30.603194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28269E+00 rms(broyden)= 0.28204E+00 rms(prec ) = 0.33706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 21.2292 2.9304 2.9304 3.2628 1.9519 1.6148 1.6148 1.1408 1.1408 1.1497 1.1497 0.2974 0.8091 0.8091 0.7869 0.7869 0.6843 0.6843 0.6183 0.6183 0.5671 0.4699 0.1649 0.1649 0.3765 0.3765 0.1200 0.3566 0.3194 0.3194 0.3041 0.2715 0.2715 0.2775 0.1660 0.1679 0.1734 0.1734 0.1825 0.1937 0.2496 0.2417 0.2282 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.04125690 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400236.49404219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65942049 PAW double counting = 61641.39850197 -60019.59179595 entropy T*S EENTRO = 0.00198869 eigenvalues EBANDS = -2358.84787524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24830657 eV energy without entropy = -417.25029527 energy(sigma->0) = -417.24896947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) : 0.3436524E-01 (-0.2941422E-03) number of electron 674.0000009 magnetization 1.4729916 augmentation part 200.0593631 magnetization 1.0557638 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.505598 electrons x Angstroem Tr[quadrupol] -14411.804588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007478 eV added-field ion interaction -28.505532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13042E+00 rms(broyden)= 0.12978E+00 rms(prec ) = 0.15912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 13.8626 3.4103 3.4103 2.8085 1.9982 1.4494 1.4494 1.4679 0.9948 0.9948 0.9179 0.9179 0.2929 0.7811 0.7811 0.5717 0.5717 0.6421 0.5689 0.4374 0.4374 0.0585 0.3666 0.3666 0.1265 0.3097 0.3097 0.1494 0.2959 0.2778 0.2778 0.1659 0.1712 0.1712 0.1924 0.2146 0.2146 0.2218 0.2446 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.13921462 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400233.18570428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67107276 PAW double counting = 61639.77708046 -60017.96589293 entropy T*S EENTRO = 0.00198654 eigenvalues EBANDS = -2364.23593726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21394133 eV energy without entropy = -417.21592788 energy(sigma->0) = -417.21460351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13768 total energy-change (2. order) :-0.1648450E+00 (-0.7709479E-03) number of electron 674.0000009 magnetization 1.4474744 augmentation part 199.9645142 magnetization 0.8779605 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.480648 electrons x Angstroem Tr[quadrupol] -14411.585585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006759 eV added-field ion interaction -25.664809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23464E+00 rms(broyden)= 0.23441E+00 rms(prec ) = 0.27360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 13.8106 3.4295 3.4295 2.8494 2.1084 1.8104 1.4891 1.4891 0.9118 0.9118 0.9268 0.9268 0.2892 0.7604 0.7604 0.5935 0.5935 0.6547 0.6547 0.5116 0.0556 0.4190 0.3682 0.3682 0.1091 0.3380 0.3091 0.3091 0.2960 0.2736 0.2736 0.1593 0.1664 0.1714 0.1714 0.1909 0.2151 0.2205 0.2205 0.2401 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.98065753 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400225.87082231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46832369 PAW double counting = 61633.95161425 -60012.16677818 entropy T*S EENTRO = -0.00015120 eigenvalues EBANDS = -2374.32586889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37878635 eV energy without entropy = -417.37863515 energy(sigma->0) = -417.37873595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11739 total energy-change (2. order) : 0.3095426E-01 (-0.3229066E-03) number of electron 674.0000009 magnetization 1.3417058 augmentation part 200.1096975 magnetization 1.0923928 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.460616 electrons x Angstroem Tr[quadrupol] -14411.191929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006207 eV added-field ion interaction -23.220846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10423E+00 rms(broyden)= 0.10310E+00 rms(prec ) = 0.11497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 13.7430 3.4045 3.4045 2.9295 2.1417 2.1417 1.5747 1.5747 0.9386 0.9386 0.2886 0.9012 0.9012 0.8224 0.8224 0.6052 0.6052 0.6736 0.6736 0.5156 0.5156 0.0556 0.3955 0.3791 0.3791 0.1111 0.3167 0.3167 0.2969 0.2969 0.1573 0.1664 0.1714 0.1714 0.1894 0.2093 0.2093 0.2770 0.2655 0.2249 0.2406 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.42517204 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400215.92272923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47101015 PAW double counting = 61633.88445419 -60012.08676851 entropy T*S EENTRO = 0.00292407 eigenvalues EBANDS = -2386.70613354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34783209 eV energy without entropy = -417.35075616 energy(sigma->0) = -417.34880678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.1322365E+00 (-0.2131267E-03) number of electron 674.0000009 magnetization 0.9256792 augmentation part 200.1211081 magnetization 0.7135802 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.446631 electrons x Angstroem Tr[quadrupol] -14410.981527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005836 eV added-field ion interaction -19.850688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97759E-01 rms(broyden)= 0.97647E-01 rms(prec ) = 0.10625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 14.1496 3.4519 3.4519 3.1253 2.3916 2.1304 1.6338 1.6338 0.9620 0.9620 0.2840 0.8934 0.8934 0.8391 0.8391 0.6344 0.6344 0.6646 0.6646 0.5634 0.5634 0.0570 0.4019 0.4019 0.1122 0.3676 0.3676 0.3020 0.3020 0.2988 0.2938 0.1585 0.1666 0.1715 0.1715 0.1905 0.2769 0.2152 0.2152 0.2194 0.2403 0.2323 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.79570186 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400208.74477384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33678138 PAW double counting = 61635.19308372 -60013.37761610 entropy T*S EENTRO = 0.00209249 eigenvalues EBANDS = -2397.26957688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48006862 eV energy without entropy = -417.48216110 energy(sigma->0) = -417.48076611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.5844929E-01 (-0.2010819E-03) number of electron 674.0000009 magnetization 0.4255126 augmentation part 200.1289955 magnetization 0.2988203 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.431492 electrons x Angstroem Tr[quadrupol] -14410.932617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005447 eV added-field ion interaction -12.740766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92350E-01 rms(broyden)= 0.92336E-01 rms(prec ) = 0.99538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 15.2965 3.4683 3.4683 3.5603 2.5394 2.1248 1.6520 1.6520 0.9803 0.9803 0.2812 0.8919 0.8919 0.9019 0.9019 0.7508 0.7508 0.5724 0.5724 0.6334 0.6334 0.5424 0.0573 0.4052 0.1118 0.3551 0.3551 0.3207 0.3207 0.1592 0.1665 0.1715 0.1715 0.3082 0.2968 0.1912 0.2136 0.2136 0.2786 0.2605 0.2605 0.2256 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.90601237 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400200.69445002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26922622 PAW double counting = 61635.38845033 -60013.55930404 entropy T*S EENTRO = 0.00139927 eigenvalues EBANDS = -2412.43409078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53851790 eV energy without entropy = -417.53991717 energy(sigma->0) = -417.53898433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12419 total energy-change (2. order) :-0.4504629E-01 (-0.3702469E-03) number of electron 674.0000009 magnetization 0.3653674 augmentation part 200.1389199 magnetization 0.3378236 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.421104 electrons x Angstroem Tr[quadrupol] -14410.587786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005188 eV added-field ion interaction -9.921200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98301E-01 rms(broyden)= 0.98299E-01 rms(prec ) = 0.10507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 12.2868 4.0451 2.7047 2.7047 2.5238 1.5466 1.5466 1.2416 1.2416 1.0215 1.0215 0.2661 0.8292 0.5881 0.5881 0.7362 0.6746 0.6746 0.6313 0.0508 0.4034 0.1134 0.3636 0.3636 0.3365 0.2912 0.2912 0.1612 0.1669 0.1713 0.1713 0.1933 0.3063 0.2303 0.2303 0.2757 0.2467 0.2467 0.2606 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.72583813 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400190.54756960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20292785 PAW double counting = 61636.39023548 -60014.57153187 entropy T*S EENTRO = 0.00111342 eigenvalues EBANDS = -2425.36881637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58356419 eV energy without entropy = -417.58467762 energy(sigma->0) = -417.58393534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11954 total energy-change (2. order) :-0.1934542E-01 (-0.3001277E-03) number of electron 674.0000009 magnetization 0.6298572 augmentation part 200.1423219 magnetization 0.6162367 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.411309 electrons x Angstroem Tr[quadrupol] -14410.149555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004949 eV added-field ion interaction -9.690434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10975E+00 rms(broyden)= 0.10975E+00 rms(prec ) = 0.11718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 12.1796 4.6218 2.6799 2.6799 2.5358 1.5401 1.5401 1.3058 1.3058 1.0521 1.0521 0.2660 0.8434 0.8434 0.7918 0.6172 0.6172 0.7113 0.5218 0.5218 0.0505 0.1093 0.3423 0.3423 0.3652 0.3652 0.3271 0.1598 0.1665 0.1711 0.1711 0.1897 0.3070 0.2843 0.2843 0.2777 0.2073 0.2459 0.2459 0.2283 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.95684190 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400182.59477115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17342904 PAW double counting = 61640.87265274 -60019.07037041 entropy T*S EENTRO = 0.00107797 eigenvalues EBANDS = -2433.52600846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60290961 eV energy without entropy = -417.60398758 energy(sigma->0) = -417.60326894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11771 total energy-change (2. order) :-0.1009677E-01 (-0.2480722E-03) number of electron 674.0000009 magnetization 0.7548703 augmentation part 200.1407414 magnetization 0.6907095 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.398981 electrons x Angstroem Tr[quadrupol] -14409.828603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004657 eV added-field ion interaction -9.399990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12211E+00 rms(broyden)= 0.12211E+00 rms(prec ) = 0.12813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 12.1201 5.3785 2.6653 2.6653 2.6041 1.5232 1.5232 1.3785 1.3785 1.1146 1.1146 0.9328 0.9328 0.2820 0.7571 0.6308 0.6308 0.6676 0.5596 0.5596 0.0509 0.4416 0.1091 0.3479 0.3479 0.3538 0.3538 0.3358 0.1563 0.1830 0.1662 0.1711 0.1711 0.2065 0.3065 0.2795 0.2747 0.2747 0.2487 0.2283 0.2421 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.24757795 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400177.52327851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16416072 PAW double counting = 61647.11798398 -60025.32600791 entropy T*S EENTRO = 0.00098296 eigenvalues EBANDS = -2438.87866433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61300638 eV energy without entropy = -417.61398935 energy(sigma->0) = -417.61333404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.1167689E-01 (-0.2199317E-03) number of electron 674.0000009 magnetization 1.0259070 augmentation part 200.1395844 magnetization 0.9335884 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.386698 electrons x Angstroem Tr[quadrupol] -14408.684076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004375 eV added-field ion interaction -26.416986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13719E+00 rms(broyden)= 0.13718E+00 rms(prec ) = 0.14131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 12.2942 6.2196 2.6089 2.6089 2.5932 1.6786 1.6786 1.5004 1.5004 1.0648 1.0648 1.0017 1.0017 0.3044 0.6346 0.6346 0.7841 0.7180 0.7180 0.5153 0.5153 0.0509 0.1121 0.1263 0.3892 0.3487 0.3487 0.1655 0.1692 0.1733 0.1733 0.1955 0.3472 0.3313 0.3313 0.2989 0.2762 0.2762 0.2826 0.2286 0.2374 0.2483 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.23086514 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400173.94495116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15137677 PAW double counting = 61649.26665530 -60027.46767753 entropy T*S EENTRO = 0.00104570 eigenvalues EBANDS = -2425.44623625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62468327 eV energy without entropy = -417.62572897 energy(sigma->0) = -417.62503184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) : 0.8153325E-03 (-0.2771775E-03) number of electron 674.0000009 magnetization 1.1088853 augmentation part 200.1397183 magnetization 0.9590719 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.377495 electrons x Angstroem Tr[quadrupol] -14408.127052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004169 eV added-field ion interaction -33.672487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15688E+00 rms(broyden)= 0.15688E+00 rms(prec ) = 0.15968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 12.1435 6.6104 2.7021 2.7021 2.6446 1.8789 1.8789 1.5405 1.5405 1.0523 1.0523 1.0128 1.0128 0.3088 0.8370 0.7725 0.6351 0.6351 0.6015 0.6015 0.5981 0.0521 0.4139 0.1168 0.1168 0.3560 0.3560 0.3512 0.3512 0.3070 0.3070 0.1654 0.1706 0.1706 0.1767 0.2008 0.2008 0.2905 0.2905 0.2766 0.2284 0.2499 0.2459 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.97556919 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400171.12015462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15105694 PAW double counting = 61650.55356834 -60028.74601567 entropy T*S EENTRO = 0.00122500 eigenvalues EBANDS = -2421.02335586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62386794 eV energy without entropy = -417.62509293 energy(sigma->0) = -417.62427627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) : 0.6458736E-02 (-0.1110751E-03) number of electron 674.0000009 magnetization 1.0689499 augmentation part 200.1428704 magnetization 0.8994182 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.370890 electrons x Angstroem Tr[quadrupol] -14407.815969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004024 eV added-field ion interaction -37.509682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16932E+00 rms(broyden)= 0.16932E+00 rms(prec ) = 0.17160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 6.7958 6.7958 2.3362 1.7448 1.7448 1.8019 1.8019 1.5391 1.5391 0.9388 0.9388 0.8676 0.8676 0.2311 0.8662 0.6619 0.6619 0.6399 0.5372 0.5372 0.0636 0.0636 0.3816 0.3816 0.3115 0.3115 0.3399 0.3399 0.1601 0.1698 0.1698 0.1763 0.1717 0.2798 0.2798 0.2817 0.2610 0.2289 0.2377 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.13851904 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400168.82132459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15120506 PAW double counting = 61649.01775678 -60027.19985399 entropy T*S EENTRO = 0.00134211 eigenvalues EBANDS = -2419.48929236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61740920 eV energy without entropy = -417.61875131 energy(sigma->0) = -417.61785657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) : 0.1996376E-01 (-0.1256036E-03) number of electron 674.0000009 magnetization 1.1865373 augmentation part 200.1462696 magnetization 1.0243112 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.365610 electrons x Angstroem Tr[quadrupol] -14407.726110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003911 eV added-field ion interaction -38.066483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18185E+00 rms(broyden)= 0.18185E+00 rms(prec ) = 0.18389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 6.5653 6.5653 2.1518 2.1518 2.3219 1.7944 1.7944 1.5261 1.5261 0.9034 0.9034 0.9173 0.9173 0.1998 0.8645 0.6751 0.6751 0.6476 0.5438 0.5438 0.0611 0.0848 0.3934 0.3934 0.1047 0.3442 0.3442 0.3242 0.3242 0.1778 0.1778 0.1659 0.1729 0.1729 0.2878 0.2878 0.2829 0.2771 0.2291 0.2368 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.58183139 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400167.10072784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15848397 PAW double counting = 61647.11436979 -60025.29234108 entropy T*S EENTRO = 0.00137701 eigenvalues EBANDS = -2420.64467744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59744544 eV energy without entropy = -417.59882245 energy(sigma->0) = -417.59790445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) : 0.8181200E-02 (-0.3243821E-04) number of electron 674.0000009 magnetization 1.1203854 augmentation part 200.1460772 magnetization 0.9357283 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.360491 electrons x Angstroem Tr[quadrupol] -14407.632172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003802 eV added-field ion interaction -38.609103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18897E+00 rms(broyden)= 0.18897E+00 rms(prec ) = 0.19085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 6.3546 6.3546 2.9532 2.9532 2.3184 2.0504 1.6352 1.3632 1.3632 0.6072 0.9323 0.9323 0.9496 0.9496 0.8554 0.1883 0.6610 0.6610 0.6471 0.5050 0.5050 0.0585 0.0585 0.4280 0.4280 0.3353 0.3353 0.3490 0.3490 0.1672 0.1672 0.1729 0.1721 0.1864 0.2905 0.2905 0.2870 0.2761 0.2642 0.2291 0.2374 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.03932104 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400166.12678306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16548410 PAW double counting = 61648.03382001 -60026.21107255 entropy T*S EENTRO = 0.00144387 eigenvalues EBANDS = -2421.07571641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58926424 eV energy without entropy = -417.59070812 energy(sigma->0) = -417.58974553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.3689046E-01 (-0.2523361E-03) number of electron 674.0000009 magnetization 1.0674162 augmentation part 200.1458132 magnetization 0.8950493 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.370959 electrons x Angstroem Tr[quadrupol] -14407.681434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004026 eV added-field ion interaction -39.730272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16866E+00 rms(broyden)= 0.16866E+00 rms(prec ) = 0.17078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 6.5010 6.5010 2.8268 2.8268 2.3153 1.5352 2.0804 1.6257 1.4170 1.4170 0.9160 0.9160 0.9721 0.9721 0.9086 0.1961 0.7145 0.7145 0.6465 0.5453 0.5453 0.0594 0.0594 0.4125 0.4125 0.3309 0.3309 0.3606 0.3606 0.1680 0.1680 0.1725 0.1725 0.1885 0.1953 0.3186 0.2894 0.2894 0.2326 0.2383 0.2465 0.2783 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.91792789 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400168.10313267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14306763 PAW double counting = 61649.02176079 -60027.20586502 entropy T*S EENTRO = 0.00131738 eigenvalues EBANDS = -2417.98546945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62615470 eV energy without entropy = -417.62747208 energy(sigma->0) = -417.62659383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12827 total energy-change (2. order) :-0.4986517E-01 (-0.4508224E-03) number of electron 674.0000009 magnetization 0.6883345 augmentation part 200.1459502 magnetization 0.5190505 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.383392 electrons x Angstroem Tr[quadrupol] -14407.720590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004300 eV added-field ion interaction -41.061825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14291E+00 rms(broyden)= 0.14291E+00 rms(prec ) = 0.14540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0325 6.9748 6.9748 3.3713 2.3786 2.3786 2.3171 1.9794 1.9794 1.3307 1.3307 0.9617 0.9617 1.0196 1.0196 0.9766 0.2424 0.7173 0.7173 0.6943 0.5919 0.5919 0.5073 0.0601 0.0601 0.3446 0.3446 0.3757 0.3757 0.3579 0.1675 0.1675 0.1723 0.1723 0.1840 0.1959 0.3212 0.3048 0.2865 0.2799 0.2709 0.2320 0.2377 0.2451 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.58610021 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400169.98268238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10729787 PAW double counting = 61649.32482624 -60027.51204725 entropy T*S EENTRO = 0.00134507 eigenvalues EBANDS = -2414.78509839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67601987 eV energy without entropy = -417.67736494 energy(sigma->0) = -417.67646823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15125 total energy-change (2. order) :-0.8272475E-01 (-0.1787893E-02) number of electron 674.0000009 magnetization 0.4415014 augmentation part 200.1471890 magnetization 0.3289028 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.413361 electrons x Angstroem Tr[quadrupol] -14407.844362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004999 eV added-field ion interaction -44.271540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90359E-01 rms(broyden)= 0.90357E-01 rms(prec ) = 0.94910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 8.4758 8.4758 5.2427 2.4018 2.0671 2.0671 1.2416 1.2416 1.1662 1.1662 1.0657 0.2589 0.7618 0.7618 0.8001 0.7790 0.5708 0.5708 0.0588 0.0588 0.5123 0.4718 0.3912 0.3912 0.3902 0.3496 0.3387 0.3387 0.1681 0.1730 0.1752 0.1832 0.1884 0.2947 0.2346 0.2410 0.2520 0.2681 0.2681 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.37568651 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400174.07139894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03411342 PAW double counting = 61647.73975833 -60025.93291336 entropy T*S EENTRO = 0.00114361 eigenvalues EBANDS = -2407.48937295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75874462 eV energy without entropy = -417.75988823 energy(sigma->0) = -417.75912582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14177 total energy-change (2. order) :-0.4297207E-01 (-0.8592079E-03) number of electron 674.0000009 magnetization 0.2947199 augmentation part 200.1466912 magnetization 0.2224431 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.428958 electrons x Angstroem Tr[quadrupol] -14407.890700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005383 eV added-field ion interaction -45.942015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60524E-01 rms(broyden)= 0.60519E-01 rms(prec ) = 0.67725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 9.5004 8.0459 5.7781 2.3991 2.0586 2.0586 1.4041 1.2452 1.2452 1.1177 1.0614 0.2739 0.7563 0.7563 0.8237 0.7566 0.5769 0.5769 0.5276 0.5276 0.0575 0.0575 0.3849 0.3849 0.3917 0.3466 0.3466 0.3498 0.1681 0.1728 0.1759 0.1818 0.1872 0.3225 0.2997 0.2781 0.2662 0.2662 0.2346 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.70482765 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400175.98574299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99594496 PAW double counting = 61648.00306747 -60026.19916731 entropy T*S EENTRO = 0.00104371 eigenvalues EBANDS = -2403.90592893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80171669 eV energy without entropy = -417.80276040 energy(sigma->0) = -417.80206459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.1119828E-01 (-0.1343929E-03) number of electron 674.0000009 magnetization 0.1737072 augmentation part 200.1470320 magnetization 0.1275845 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.432909 electrons x Angstroem Tr[quadrupol] -14407.905525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005483 eV added-field ion interaction -46.365190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51047E-01 rms(broyden)= 0.51046E-01 rms(prec ) = 0.59358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 10.5449 7.5710 6.0804 2.3771 2.0572 2.0572 1.5056 1.2567 1.2567 1.1791 0.2733 0.9113 0.9113 0.7551 0.7551 0.7275 0.5780 0.5780 0.5692 0.5692 0.4903 0.0572 0.0572 0.3753 0.3753 0.4199 0.3518 0.3518 0.3239 0.1681 0.1728 0.1760 0.1827 0.1879 0.2990 0.2784 0.2613 0.2613 0.2519 0.2414 0.2414 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.28155290 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400176.31175769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98462553 PAW double counting = 61647.63523513 -60025.83186808 entropy T*S EENTRO = 0.00107743 eigenvalues EBANDS = -2403.15601893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81291497 eV energy without entropy = -417.81399239 energy(sigma->0) = -417.81327411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10679 total energy-change (2. order) :-0.7876717E-02 (-0.5775258E-04) number of electron 674.0000009 magnetization 0.1464764 augmentation part 200.1472340 magnetization 0.1230063 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.435633 electrons x Angstroem Tr[quadrupol] -14407.923857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005552 eV added-field ion interaction -46.656884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46470E-01 rms(broyden)= 0.46469E-01 rms(prec ) = 0.55271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1760 10.6550 8.0697 6.4368 2.3787 2.1809 2.1809 1.4196 1.4196 1.2111 1.2111 0.9947 0.9947 0.9410 0.2637 0.7531 0.7531 0.5984 0.5984 0.6959 0.6959 0.5154 0.0602 0.0602 0.4387 0.3837 0.3837 0.3496 0.3496 0.3098 0.3098 0.3219 0.1681 0.1844 0.1727 0.1755 0.1776 0.2140 0.2794 0.2691 0.2691 0.2344 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.98978980 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400176.71496136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97764327 PAW double counting = 61647.40440789 -60025.60224220 entropy T*S EENTRO = 0.00102739 eigenvalues EBANDS = -2402.46069524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82079169 eV energy without entropy = -417.82181908 energy(sigma->0) = -417.82113415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) :-0.9749946E-02 (-0.8165692E-04) number of electron 674.0000009 magnetization 0.0402444 augmentation part 200.1489523 magnetization 0.0171634 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.431741 electrons x Angstroem Tr[quadrupol] -14407.873142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005453 eV added-field ion interaction -46.240068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42360E-01 rms(broyden)= 0.42358E-01 rms(prec ) = 0.50994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 11.4096 7.8320 6.5238 2.3759 2.2418 2.2418 1.9542 1.2479 1.2479 1.2093 1.2093 0.2661 0.9400 0.9400 0.7506 0.7506 0.5837 0.5837 0.7052 0.7052 0.5422 0.0605 0.0605 0.4057 0.4057 0.4298 0.3796 0.1682 0.1735 0.1735 0.1775 0.1815 0.1924 0.3179 0.3179 0.3484 0.3209 0.3209 0.2344 0.2437 0.2437 0.2684 0.2684 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.40670423 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400175.40536221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97089624 PAW double counting = 61647.50699597 -60025.70524110 entropy T*S EENTRO = 0.00108412 eigenvalues EBANDS = -2404.18985763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83054163 eV energy without entropy = -417.83162575 energy(sigma->0) = -417.83090301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10572 total energy-change (2. order) :-0.5581883E-02 (-0.4662920E-04) number of electron 674.0000009 magnetization 0.0178106 augmentation part 200.1506963 magnetization 0.0122957 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.431391 electrons x Angstroem Tr[quadrupol] -14407.859167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005444 eV added-field ion interaction -46.202631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41195E-01 rms(broyden)= 0.41194E-01 rms(prec ) = 0.49466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 8.7954 5.2527 3.4425 2.2499 2.2003 2.2003 1.8270 1.3294 1.0168 1.0168 0.2951 1.0647 1.0647 0.9315 0.9315 0.6886 0.6886 0.6836 0.6019 0.0596 0.0596 0.4463 0.4227 0.4082 0.2997 0.2997 0.3358 0.3358 0.3184 0.3184 0.1677 0.1721 0.1761 0.1811 0.1960 0.2753 0.2340 0.2425 0.2563 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.44414988 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400174.85562070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96551611 PAW double counting = 61646.93907259 -60025.13921305 entropy T*S EENTRO = 0.00106387 eigenvalues EBANDS = -2404.77533097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83612351 eV energy without entropy = -417.83718739 energy(sigma->0) = -417.83647814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8422 total energy-change (2. order) :-0.9932825E-03 (-0.1076394E-04) number of electron 674.0000009 magnetization -0.0142379 augmentation part 200.1527919 magnetization -0.0175566 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.427202 electrons x Angstroem Tr[quadrupol] -14407.841318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005339 eV added-field ion interaction -45.753934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38958E-01 rms(broyden)= 0.38957E-01 rms(prec ) = 0.46769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 8.9829 5.3219 3.3988 2.7444 2.1062 1.9254 1.9254 1.3375 1.0455 1.0455 0.2940 1.1264 1.0124 1.0124 0.8627 0.8627 0.8332 0.6772 0.6275 0.0585 0.0585 0.4529 0.4529 0.4132 0.1677 0.1711 0.1762 0.1834 0.1834 0.3034 0.3034 0.3411 0.3411 0.3231 0.3231 0.2835 0.2337 0.2420 0.2575 0.2684 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.89295264 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400173.93736519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96671885 PAW double counting = 61646.00586031 -60024.20470633 entropy T*S EENTRO = 0.00108198 eigenvalues EBANDS = -2406.14589781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83711680 eV energy without entropy = -417.83819877 energy(sigma->0) = -417.83747746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8647 total energy-change (2. order) :-0.1661501E-02 (-0.1447607E-04) number of electron 674.0000009 magnetization -0.0227863 augmentation part 200.1540319 magnetization -0.0219178 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.426012 electrons x Angstroem Tr[quadrupol] -14407.808111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005309 eV added-field ion interaction -45.626529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38538E-01 rms(broyden)= 0.38538E-01 rms(prec ) = 0.46150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 9.0299 5.3461 3.2723 3.2723 2.1242 1.8402 1.8402 1.2165 1.2165 1.0812 1.0812 1.2774 0.2931 0.9954 0.9954 0.8711 0.8711 0.6840 0.5955 0.5534 0.5534 0.0581 0.0581 0.4130 0.3979 0.3145 0.3145 0.1677 0.1710 0.1762 0.1809 0.1873 0.3533 0.3324 0.3130 0.3130 0.2345 0.2427 0.2795 0.2537 0.2656 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.02038742 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400173.08040088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96529099 PAW double counting = 61646.21558539 -60024.41747943 entropy T*S EENTRO = 0.00109228 eigenvalues EBANDS = -2407.12749281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83877830 eV energy without entropy = -417.83987058 energy(sigma->0) = -417.83914239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7651 total energy-change (2. order) :-0.7734298E-04 (-0.3928778E-05) number of electron 674.0000009 magnetization -0.0097240 augmentation part 200.1554856 magnetization -0.0085717 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.421758 electrons x Angstroem Tr[quadrupol] -14407.835363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005204 eV added-field ion interaction -43.912529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37269E-01 rms(broyden)= 0.37269E-01 rms(prec ) = 0.44582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 9.0594 5.3496 3.3857 3.3857 2.1470 1.8420 1.8420 1.4554 1.4554 1.3039 1.0335 1.0335 0.2901 0.9784 0.9784 0.9597 0.9597 0.6744 0.6621 0.6621 0.5359 0.0596 0.0596 0.4259 0.4037 0.3185 0.3185 0.3547 0.1676 0.1713 0.1761 0.1808 0.1879 0.3272 0.3272 0.3037 0.3037 0.2154 0.2759 0.2381 0.2667 0.2544 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.73449296 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400171.93886933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96637545 PAW double counting = 61646.22273799 -60024.42545465 entropy T*S EENTRO = 0.00106421 eigenvalues EBANDS = -2409.98344102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83885564 eV energy without entropy = -417.83991985 energy(sigma->0) = -417.83921038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7960 total energy-change (2. order) : 0.5086854E-03 (-0.7404718E-05) number of electron 674.0000009 magnetization -0.0045009 augmentation part 200.1572174 magnetization -0.0060170 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.415874 electrons x Angstroem Tr[quadrupol] -14407.787796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005060 eV added-field ion interaction -43.299901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35221E-01 rms(broyden)= 0.35221E-01 rms(prec ) = 0.42145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 9.1102 5.3487 3.6091 3.3929 2.2122 1.9410 1.9410 1.6414 1.6414 1.2801 1.0436 1.0436 1.0785 1.0785 0.2877 0.9230 0.9230 0.6944 0.6639 0.6639 0.5828 0.0607 0.0607 0.4245 0.3874 0.3874 0.3010 0.3010 0.3381 0.3381 0.3215 0.3215 0.1681 0.1712 0.1768 0.1825 0.1825 0.1977 0.2777 0.2695 0.2365 0.2546 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.34726427 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400170.41344897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96836141 PAW double counting = 61646.44866032 -60024.65311059 entropy T*S EENTRO = 0.00110910 eigenvalues EBANDS = -2412.12142125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83834696 eV energy without entropy = -417.83945605 energy(sigma->0) = -417.83871666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7908 total energy-change (2. order) : 0.1064197E-02 (-0.5799531E-05) number of electron 674.0000009 magnetization -0.0271294 augmentation part 200.1590379 magnetization -0.0296912 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.409282 electrons x Angstroem Tr[quadrupol] -14407.794807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004901 eV added-field ion interaction -41.392414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33493E-01 rms(broyden)= 0.33492E-01 rms(prec ) = 0.40026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 8.4042 3.2983 2.5435 2.0389 2.0389 1.1708 1.1708 1.7146 1.7146 1.1460 1.1460 1.0100 1.0100 0.9479 0.7342 0.7092 0.7092 0.5445 0.5445 0.5674 0.0591 0.0591 0.4454 0.3965 0.3758 0.1681 0.1681 0.1753 0.1799 0.1931 0.3468 0.3299 0.3147 0.3147 0.2379 0.2877 0.2788 0.2707 0.2537 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.25491104 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400168.65756960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97046403 PAW double counting = 61646.93810778 -60025.14525804 entropy T*S EENTRO = 0.00108136 eigenvalues EBANDS = -2415.78325808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83728276 eV energy without entropy = -417.83836412 energy(sigma->0) = -417.83764321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9327 total energy-change (2. order) : 0.2473805E-02 (-0.5000068E-04) number of electron 674.0000009 magnetization -0.0256335 augmentation part 200.1611376 magnetization -0.0260228 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.404726 electrons x Angstroem Tr[quadrupol] -14407.801624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004792 eV added-field ion interaction -39.724046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34728E-01 rms(broyden)= 0.34728E-01 rms(prec ) = 0.40727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 8.7543 4.1616 2.5196 2.0298 2.0298 1.1827 1.1827 1.6916 1.6916 1.1930 1.1735 1.1735 0.9255 0.9255 0.7773 0.7773 0.7073 0.5571 0.5571 0.0529 0.0529 0.5606 0.4780 0.4780 0.1681 0.1681 0.1753 0.1799 0.1930 0.3786 0.3512 0.3512 0.3264 0.3151 0.3151 0.2379 0.2480 0.2480 0.2698 0.2788 0.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.92338753 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400166.84395263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97142801 PAW double counting = 61647.66721757 -60025.87927694 entropy T*S EENTRO = 0.00109495 eigenvalues EBANDS = -2419.25894621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83480895 eV energy without entropy = -417.83590390 energy(sigma->0) = -417.83517394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7415 total energy-change (2. order) : 0.9855939E-03 (-0.3999295E-05) number of electron 674.0000009 magnetization -0.0218679 augmentation part 200.1625457 magnetization -0.0226588 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.399375 electrons x Angstroem Tr[quadrupol] -14407.815270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004666 eV added-field ion interaction -38.007346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33200E-01 rms(broyden)= 0.33200E-01 rms(prec ) = 0.39010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 9.1065 4.9827 2.5034 2.0921 2.0028 2.0028 1.1696 1.1696 1.7207 1.3210 1.2149 1.0564 1.0564 0.8929 0.8386 0.8386 0.7057 0.5538 0.5538 0.0367 0.0652 0.5582 0.5335 0.4813 0.1681 0.1681 0.1749 0.1799 0.1931 0.3802 0.3541 0.3541 0.3199 0.3199 0.3259 0.2222 0.2484 0.2484 0.2461 0.2698 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.64021306 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400165.35412435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97320314 PAW double counting = 61647.97538833 -60026.18860597 entropy T*S EENTRO = 0.00108214 eigenvalues EBANDS = -2422.46521846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83382336 eV energy without entropy = -417.83490550 energy(sigma->0) = -417.83418407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7449 total energy-change (2. order) : 0.9920848E-03 (-0.4345701E-05) number of electron 674.0000009 magnetization -0.0171225 augmentation part 200.1641207 magnetization -0.0188112 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.393354 electrons x Angstroem Tr[quadrupol] -14407.822745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004527 eV added-field ion interaction -36.260666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31635E-01 rms(broyden)= 0.31635E-01 rms(prec ) = 0.37192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 9.2607 5.5663 2.5726 2.2500 1.1882 1.1882 1.9787 1.9787 1.5952 1.3680 1.3680 1.0238 1.0238 0.9187 0.8250 0.8250 0.0653 0.0653 0.6989 0.5354 0.5354 0.5587 0.5587 0.5684 0.4095 0.3783 0.1673 0.1693 0.1693 0.1762 0.1797 0.1929 0.3575 0.3527 0.3262 0.3206 0.2437 0.2495 0.2495 0.2649 0.2894 0.2825 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.38703332 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400163.67041453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97462487 PAW double counting = 61648.31646079 -60026.53053481 entropy T*S EENTRO = 0.00109404 eigenvalues EBANDS = -2425.89533372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83283128 eV energy without entropy = -417.83392532 energy(sigma->0) = -417.83319596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7690 total energy-change (2. order) : 0.9852681E-03 (-0.6148349E-05) number of electron 674.0000009 magnetization -0.0184204 augmentation part 200.1659314 magnetization -0.0208342 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.386369 electrons x Angstroem Tr[quadrupol] -14407.763592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004367 eV added-field ion interaction -35.616779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29583E-01 rms(broyden)= 0.29583E-01 rms(prec ) = 0.34829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 9.2981 6.3604 2.4875 2.4875 1.9949 1.9949 1.1492 1.1492 1.6183 1.3479 1.3479 1.0731 1.0731 0.8735 0.8348 0.8348 0.7156 0.5833 0.5833 0.5427 0.5427 0.5857 0.0598 0.2097 0.2097 0.4217 0.3904 0.1689 0.1689 0.1673 0.1889 0.1756 0.1798 0.3559 0.3559 0.3464 0.3236 0.2447 0.2447 0.2992 0.2643 0.2810 0.2810 0.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.03107937 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400161.81762747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97639275 PAW double counting = 61648.64752649 -60026.86243059 entropy T*S EENTRO = 0.00109140 eigenvalues EBANDS = -2428.39211671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83184601 eV energy without entropy = -417.83293741 energy(sigma->0) = -417.83220981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9273 total energy-change (2. order) : 0.2053396E-02 (-0.1446908E-04) number of electron 674.0000009 magnetization -0.0385128 augmentation part 200.1690681 magnetization -0.0407163 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.373347 electrons x Angstroem Tr[quadrupol] -14407.600948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004078 eV added-field ion interaction -35.530303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27080E-01 rms(broyden)= 0.27079E-01 rms(prec ) = 0.31662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 7.0358 4.9509 2.4649 2.0776 1.8396 1.3613 1.3613 1.0804 1.0804 1.1295 1.1295 1.0434 0.8666 0.7631 0.7631 0.6738 0.6738 0.6230 0.2598 0.2598 0.1050 0.4640 0.4081 0.4081 0.3787 0.1679 0.1679 0.1912 0.1833 0.1774 0.1774 0.3473 0.2405 0.3259 0.3045 0.2928 0.2928 0.2620 0.2753 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.11784454 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400158.43653811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97905991 PAW double counting = 61649.29318489 -60027.50925355 entropy T*S EENTRO = 0.00110826 eigenvalues EBANDS = -2431.85943731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82979261 eV energy without entropy = -417.83090087 energy(sigma->0) = -417.83016203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13238 total energy-change (2. order) : 0.6555306E-02 (-0.1194124E-03) number of electron 674.0000009 magnetization -0.0340022 augmentation part 200.1779600 magnetization -0.0341890 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.335940 electrons x Angstroem Tr[quadrupol] -14407.230427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003302 eV added-field ion interaction -32.972712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21940E-01 rms(broyden)= 0.21937E-01 rms(prec ) = 0.24702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 7.6715 5.2267 2.4764 2.0756 1.8503 1.3666 1.3666 1.0835 1.0835 1.1220 1.1220 1.0294 0.8639 0.7583 0.7583 0.6928 0.6928 0.6293 0.4466 0.4466 0.4754 0.3310 0.3310 0.1116 0.3757 0.1565 0.1565 0.1747 0.1758 0.2045 0.1842 0.1928 0.3489 0.2325 0.2484 0.3302 0.3096 0.3096 0.2949 0.2751 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.67621151 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400148.27838954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98886618 PAW double counting = 61651.28997044 -60029.51037908 entropy T*S EENTRO = 0.00111084 eigenvalues EBANDS = -2444.57486641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82323731 eV energy without entropy = -417.82434815 energy(sigma->0) = -417.82360759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7349 total energy-change (2. order) :-0.8181640E-03 (-0.2290588E-05) number of electron 674.0000009 magnetization -0.0294292 augmentation part 200.1781522 magnetization -0.0295707 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.332950 electrons x Angstroem Tr[quadrupol] -14407.162142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003243 eV added-field ion interaction -33.672683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20956E-01 rms(broyden)= 0.20956E-01 rms(prec ) = 0.23787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 8.0533 5.2129 2.4914 2.1082 1.9061 1.3866 1.3866 1.0933 1.0933 1.1224 1.1224 1.0332 1.0332 1.0113 0.8614 0.7119 0.7119 0.6227 0.5788 0.5788 0.0840 0.4504 0.3373 0.3373 0.1498 0.1634 0.1726 0.1823 0.1823 0.1885 0.1936 0.3678 0.3510 0.2584 0.2584 0.2488 0.2678 0.3301 0.2933 0.2933 0.3104 0.3104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.97629919 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400147.67356937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98737556 PAW double counting = 61651.47250267 -60029.69210929 entropy T*S EENTRO = 0.00111501 eigenvalues EBANDS = -2444.47990801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82405547 eV energy without entropy = -417.82517048 energy(sigma->0) = -417.82442714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8516 total energy-change (2. order) : 0.5322486E-03 (-0.1087960E-04) number of electron 674.0000009 magnetization -0.0242931 augmentation part 200.1802564 magnetization -0.0245578 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.322013 electrons x Angstroem Tr[quadrupol] -14407.073152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003034 eV added-field ion interaction -32.566540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18346E-01 rms(broyden)= 0.18346E-01 rms(prec ) = 0.21001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 8.0561 5.4608 2.3805 2.3805 2.2241 1.7789 1.3905 1.0510 1.0510 1.1434 1.1434 0.4143 0.4143 0.9859 0.9859 1.0256 0.8636 0.0427 0.7132 0.7132 0.6145 0.6145 0.6236 0.4367 0.1679 0.1712 0.1712 0.1726 0.1826 0.1911 0.3505 0.3505 0.3562 0.3562 0.3355 0.2466 0.2489 0.2594 0.2676 0.2887 0.3146 0.3130 0.2954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.08265183 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400144.80279250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98890304 PAW double counting = 61652.07875761 -60030.29849752 entropy T*S EENTRO = 0.00111064 eigenvalues EBANDS = -2448.45789507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82352322 eV energy without entropy = -417.82463386 energy(sigma->0) = -417.82389343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11222 total energy-change (2. order) : 0.1552233E-02 (-0.5015814E-04) number of electron 674.0000009 magnetization -0.0216089 augmentation part 200.1850629 magnetization -0.0215123 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.296656 electrons x Angstroem Tr[quadrupol] -14406.869249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002575 eV added-field ion interaction -30.002061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12910E-01 rms(broyden)= 0.12909E-01 rms(prec ) = 0.14936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9715 8.2765 5.3831 2.6526 2.6526 2.1419 1.7580 1.3684 1.0444 1.0444 0.5054 0.5054 1.1387 1.1387 0.9930 0.9930 1.0395 0.8640 0.0306 0.7006 0.7006 0.6899 0.6119 0.6119 0.4485 0.4336 0.1909 0.1827 0.1679 0.1703 0.1724 0.1724 0.3810 0.3810 0.2476 0.2492 0.2605 0.2678 0.3382 0.3231 0.3231 0.3148 0.2846 0.2967 0.2967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.64758998 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400138.16839943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99217805 PAW double counting = 61653.44500476 -60031.66564368 entropy T*S EENTRO = 0.00111743 eigenvalues EBANDS = -2457.65805685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82197099 eV energy without entropy = -417.82308841 energy(sigma->0) = -417.82234346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9961 total energy-change (2. order) : 0.1125328E-02 (-0.2404486E-04) number of electron 674.0000009 magnetization -0.0183452 augmentation part 200.1882889 magnetization -0.0180354 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.279587 electrons x Angstroem Tr[quadrupol] -14406.732728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002287 eV added-field ion interaction -28.275775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94623E-02 rms(broyden)= 0.94609E-02 rms(prec ) = 0.10977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 5.8274 4.7035 3.7825 2.3349 2.1746 1.4943 1.4943 1.2742 1.0653 1.0653 0.4563 0.4563 0.9592 0.8887 0.7435 0.7435 0.7396 0.7396 0.0397 0.6780 0.6237 0.4519 0.4519 0.1708 0.1750 0.1778 0.1860 0.1901 0.3751 0.3433 0.3433 0.3277 0.2369 0.2511 0.2591 0.2735 0.3130 0.3051 0.2881 0.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.37416373 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400133.69423995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99530519 PAW double counting = 61654.29171632 -60032.51336754 entropy T*S EENTRO = 0.00111986 eigenvalues EBANDS = -2463.85978203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82084566 eV energy without entropy = -417.82196552 energy(sigma->0) = -417.82121895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) : 0.1159480E-02 (-0.4946939E-04) number of electron 674.0000009 magnetization -0.0169350 augmentation part 200.1931573 magnetization -0.0167717 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.256509 electrons x Angstroem Tr[quadrupol] -14407.140200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001925 eV added-field ion interaction -13.696627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56316E-02 rms(broyden)= 0.56281E-02 rms(prec ) = 0.69066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 5.6627 4.4771 4.4771 2.3463 2.1654 1.7362 1.3081 1.3081 1.4061 1.2654 0.9923 0.8719 0.7878 0.7878 0.4382 0.4382 0.7933 0.0041 0.7142 0.6391 0.6215 0.5485 0.4333 0.4333 0.1913 0.1710 0.1826 0.1750 0.1767 0.3771 0.3513 0.3513 0.2396 0.2574 0.2513 0.2703 0.3249 0.3137 0.2975 0.2975 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.95367387 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400126.86819649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00016092 PAW double counting = 61655.48119981 -60033.70398703 entropy T*S EENTRO = 0.00111171 eigenvalues EBANDS = -2485.26788772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81968618 eV energy without entropy = -417.82079789 energy(sigma->0) = -417.82005675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6864 total energy-change (2. order) :-0.1376023E-03 (-0.1197185E-05) number of electron 674.0000009 magnetization -0.0128366 augmentation part 200.1935613 magnetization -0.0127644 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.252181 electrons x Angstroem Tr[quadrupol] -14406.814561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001860 eV added-field ion interaction -19.484832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49449E-02 rms(broyden)= 0.49443E-02 rms(prec ) = 0.54962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9905 7.0621 4.6679 4.0815 2.3420 2.0656 1.6892 1.6892 1.6877 1.3883 1.2667 1.0381 0.8908 0.8111 0.8111 0.7833 0.6973 0.6973 0.7159 0.0108 0.3271 0.3271 0.6070 0.5413 0.4339 0.4339 0.1707 0.1715 0.1901 0.1789 0.1826 0.3774 0.3501 0.3501 0.2414 0.2513 0.2597 0.2690 0.3251 0.3139 0.3008 0.3008 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.16553271 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400126.28063981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00011694 PAW double counting = 61655.52599711 -60033.74873825 entropy T*S EENTRO = 0.00113167 eigenvalues EBANDS = -2480.06746290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81982378 eV energy without entropy = -417.82095545 energy(sigma->0) = -417.82020101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6875 total energy-change (2. order) :-0.3011378E-03 (-0.1690351E-05) number of electron 674.0000009 magnetization -0.0096422 augmentation part 200.1941418 magnetization -0.0098895 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.246952 electrons x Angstroem Tr[quadrupol] -14406.669260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001784 eV added-field ion interaction -21.291235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47740E-02 rms(broyden)= 0.47737E-02 rms(prec ) = 0.53549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 8.2979 4.6766 4.3033 2.3479 1.9229 1.8301 1.8301 1.3756 1.3756 1.3866 1.2355 0.9068 0.9068 0.8014 0.8014 0.8096 0.3351 0.3351 0.0119 0.7184 0.6333 0.6333 0.5849 0.4415 0.4415 0.1712 0.1720 0.1795 0.1795 0.1886 0.2071 0.3783 0.3510 0.3510 0.2461 0.2533 0.2610 0.2700 0.3184 0.3184 0.3074 0.3012 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.35920609 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400125.26815665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00017189 PAW double counting = 61655.68702779 -60033.91024212 entropy T*S EENTRO = 0.00113230 eigenvalues EBANDS = -2479.27350297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82012492 eV energy without entropy = -417.82125722 energy(sigma->0) = -417.82050235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7034 total energy-change (2. order) :-0.6559138E-04 (-0.2777779E-05) number of electron 674.0000009 magnetization -0.0086340 augmentation part 200.1950442 magnetization -0.0088796 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.241077 electrons x Angstroem Tr[quadrupol] -14406.584185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001700 eV added-field ion interaction -21.504012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36051E-02 rms(broyden)= 0.36047E-02 rms(prec ) = 0.40789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0357 8.8517 4.6535 4.6767 2.3594 2.1561 2.1561 1.7432 1.3108 1.3108 1.4019 1.2665 0.9425 0.9425 0.8096 0.8096 0.3387 0.3387 0.0073 0.7780 0.7254 0.6434 0.6434 0.6018 0.5309 0.4377 0.4377 0.1888 0.1688 0.1709 0.1739 0.1800 0.1800 0.3682 0.3483 0.3483 0.3253 0.2477 0.2699 0.2610 0.3113 0.3010 0.3010 0.2988 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.14651287 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400123.79756861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00057710 PAW double counting = 61655.94869398 -60034.17258840 entropy T*S EENTRO = 0.00113418 eigenvalues EBANDS = -2480.53119039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82019051 eV energy without entropy = -417.82132469 energy(sigma->0) = -417.82056857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5992 total energy-change (2. order) :-0.2575890E-04 (-0.9372846E-06) number of electron 674.0000009 magnetization -0.0068584 augmentation part 200.1955285 magnetization -0.0069750 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.238424 electrons x Angstroem Tr[quadrupol] -14406.628625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction -19.844634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28577E-02 rms(broyden)= 0.28574E-02 rms(prec ) = 0.31647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 8.8185 4.5324 3.3340 3.1308 2.1926 2.0198 1.4201 1.4201 1.1735 1.0554 1.0554 0.8417 0.0008 0.7089 0.7089 0.7315 0.6972 0.6972 0.3214 0.3214 0.5836 0.5425 0.1680 0.1717 0.1772 0.1823 0.1875 0.1903 0.3924 0.3667 0.3667 0.3374 0.3299 0.2492 0.2529 0.2661 0.3091 0.3091 0.2925 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.80592807 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400122.99528043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00062508 PAW double counting = 61656.06369167 -60034.28791118 entropy T*S EENTRO = 0.00113027 eigenvalues EBANDS = -2482.99263851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82021627 eV energy without entropy = -417.82134654 energy(sigma->0) = -417.82059303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7242 total energy-change (2. order) : 0.1190932E-03 (-0.4228438E-05) number of electron 674.0000009 magnetization -0.0047720 augmentation part 200.1967533 magnetization -0.0046606 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.231791 electrons x Angstroem Tr[quadrupol] -14406.600321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction -18.600955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12626E-02 rms(broyden)= 0.12616E-02 rms(prec ) = 0.14276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 8.8458 4.5427 3.6043 2.8949 2.1497 2.1497 1.3754 1.3754 1.1739 1.1049 1.1049 0.9144 0.0014 0.8191 0.7109 0.7109 0.7221 0.6875 0.3150 0.3150 0.5828 0.5537 0.4584 0.4085 0.1680 0.1717 0.1766 0.1820 0.1904 0.1863 0.3659 0.3436 0.3436 0.2493 0.2529 0.2665 0.3208 0.3096 0.2978 0.2978 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.04969897 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400121.16053258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00156225 PAW double counting = 61656.35602386 -60034.58076712 entropy T*S EENTRO = 0.00112999 eigenvalues EBANDS = -2486.07145130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82009718 eV energy without entropy = -417.82122717 energy(sigma->0) = -417.82047384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6074 total energy-change (2. order) :-0.8348207E-04 (-0.8193454E-06) number of electron 674.0000009 magnetization -0.0025399 augmentation part 200.1971598 magnetization -0.0026150 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.229353 electrons x Angstroem Tr[quadrupol] -14406.680324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001539 eV added-field ion interaction -16.352435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82576E-03 rms(broyden)= 0.82497E-03 rms(prec ) = 0.90929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 8.9928 4.6207 4.3043 2.8547 2.1261 1.7895 1.7895 1.4506 1.4506 1.1054 1.1054 1.0883 0.8228 0.6953 0.6953 0.7240 0.7031 0.0014 0.6379 0.5715 0.5486 0.2956 0.2956 0.4159 0.3975 0.1680 0.1716 0.1745 0.1811 0.1864 0.1906 0.3546 0.3546 0.2486 0.2529 0.2649 0.3297 0.3115 0.3115 0.3029 0.2883 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.29825121 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400120.46350948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00173368 PAW double counting = 61656.45243683 -60034.67733308 entropy T*S EENTRO = 0.00112666 eigenvalues EBANDS = -2489.01712523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82018066 eV energy without entropy = -417.82130732 energy(sigma->0) = -417.82055621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5721 total energy-change (2. order) :-0.9631930E-04 (-0.7047008E-06) number of electron 674.0000009 magnetization -0.0018690 augmentation part 200.1975165 magnetization -0.0020479 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.227086 electrons x Angstroem Tr[quadrupol] -14406.725629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction -14.835685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39157E-03 rms(broyden)= 0.39018E-03 rms(prec ) = 0.41798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 8.9303 5.4081 4.5711 2.7862 2.0639 2.0639 2.0032 1.4112 1.4112 1.1602 1.0447 1.0447 0.8212 0.8212 0.7211 0.7211 0.6788 0.6788 0.0046 0.5714 0.5714 0.2993 0.2993 0.4573 0.4055 0.4055 0.1682 0.1715 0.1742 0.1810 0.1860 0.1901 0.3517 0.3517 0.3283 0.3101 0.3007 0.3007 0.2486 0.2528 0.2656 0.2762 0.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.81503129 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400119.81149992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00185506 PAW double counting = 61656.54188502 -60034.76698302 entropy T*S EENTRO = 0.00112536 eigenvalues EBANDS = -2491.18592952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82027698 eV energy without entropy = -417.82140234 energy(sigma->0) = -417.82065210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4986 total energy-change (2. order) :-0.2064758E-04 (-0.3443256E-06) number of electron 674.0000009 magnetization -0.0016811 augmentation part 200.1977459 magnetization -0.0018071 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.225812 electrons x Angstroem Tr[quadrupol] -14406.779639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001492 eV added-field ion interaction -13.405012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18211E-03 rms(broyden)= 0.17962E-03 rms(prec ) = 0.22684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 8.9089 5.5210 4.6881 2.8052 2.0989 2.0989 2.0863 1.4114 1.4114 1.1202 1.1202 0.9928 0.8425 0.8425 0.7821 0.7821 0.0065 0.6900 0.6236 0.6236 0.5744 0.2951 0.2951 0.4656 0.4656 0.4108 0.3968 0.1682 0.1715 0.1746 0.1803 0.1892 0.1863 0.3515 0.3515 0.2486 0.2527 0.2641 0.3273 0.2765 0.2916 0.3001 0.3001 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.24572176 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400119.42176322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00202973 PAW double counting = 61656.61403974 -60034.83923675 entropy T*S EENTRO = 0.00112486 eigenvalues EBANDS = -2493.00645249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82029763 eV energy without entropy = -417.82142248 energy(sigma->0) = -417.82067258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3367 total energy-change (2. order) :-0.9216776E-05 (-0.7176102E-07) number of electron 674.0000009 magnetization -0.0016811 augmentation part 200.1977459 magnetization -0.0018071 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.225580 electrons x Angstroem Tr[quadrupol] -14406.810506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction -12.718150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93258701 Ewald energy TEWEN = 350176.63360544 -Hartree energ DENC = -400119.32955329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00213170 PAW double counting = 61656.63925172 -60034.86448903 entropy T*S EENTRO = 0.00112373 eigenvalues EBANDS = -2493.78559744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82030684 eV energy without entropy = -417.82143057 energy(sigma->0) = -417.82068142 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7821 2 -73.7756 3 -73.7895 4 -73.7687 5 -73.7878 6 -73.7611 7 -73.7792 8 -73.7845 9 -73.7577 10 -73.7749 11 -73.7711 12 -73.7751 13 -73.7625 14 -73.7629 15 -73.7778 16 -73.7694 17 -74.2931 18 -74.2937 19 -74.3022 20 -74.2895 21 -74.2875 22 -74.2941 23 -74.2925 24 -74.2768 25 -74.2977 26 -74.3040 27 -74.2848 28 -74.2737 29 -74.3060 30 -74.2945 31 -74.2667 32 -74.3029 33 -74.3069 34 -74.2707 35 -74.3151 36 -74.2907 37 -74.2732 38 -74.2878 39 -74.2874 40 -74.2814 41 -74.2925 42 -74.3044 43 -74.3046 44 -74.2858 45 -74.2862 46 -74.2919 47 -74.2928 48 -74.2787 49 -73.9469 50 -73.7412 51 -73.9393 52 -73.7530 53 -73.7822 54 -73.7959 55 -73.7841 56 -73.8019 57 -73.7535 58 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-1.2051 1.00000 289 -1.1967 1.00000 290 -1.1874 1.00000 291 -1.1820 1.00000 292 -1.1801 1.00000 293 -1.1726 1.00000 294 -1.1649 1.00000 295 -1.0808 1.00000 296 -1.0752 1.00000 297 -1.0692 1.00000 298 -0.8988 1.00000 299 -0.8944 1.00000 300 -0.8521 1.00000 301 -0.6893 1.00000 302 -0.6799 1.00000 303 -0.6719 1.00000 304 -0.6614 1.00000 305 -0.6583 1.00000 306 -0.6547 1.00000 307 -0.6028 1.00000 308 -0.5994 1.00000 309 -0.5669 1.00000 310 -0.4792 1.00000 311 -0.4689 1.00000 312 -0.4655 1.00000 313 -0.4594 1.00000 314 -0.4281 1.00000 315 -0.4045 1.00000 316 -0.3505 1.00000 317 -0.3352 1.00000 318 -0.3011 1.00001 319 -0.2678 1.00038 320 -0.2657 1.00047 321 -0.2605 1.00078 322 -0.1573 0.88274 323 -0.1560 0.86828 324 -0.1125 0.20794 325 -0.1060 0.12858 326 -0.1007 0.07642 327 -0.0950 0.03250 328 -0.0906 0.00726 329 -0.0872 -0.00776 330 -0.0860 -0.01175 331 -0.0813 -0.02476 332 -0.0803 -0.02688 333 -0.0781 -0.03033 334 -0.0690 -0.03541 335 -0.0583 -0.02956 336 -0.0217 -0.00414 337 -0.0206 -0.00381 338 -0.0195 -0.00351 339 0.1049 -0.00000 340 0.1199 -0.00000 341 0.1241 -0.00000 342 0.1307 -0.00000 343 0.1515 -0.00000 344 0.1543 -0.00000 345 0.1556 -0.00000 346 0.1635 -0.00000 347 0.1694 -0.00000 348 0.1707 -0.00000 349 0.1713 -0.00000 350 0.1757 -0.00000 351 0.1797 -0.00000 352 0.2290 -0.00000 353 0.2762 -0.00000 354 0.4445 -0.00000 355 0.4521 -0.00000 356 0.4591 -0.00000 357 0.4859 -0.00000 358 0.4862 -0.00000 359 0.4872 -0.00000 360 0.5535 -0.00000 361 0.7846 -0.00000 362 0.8161 -0.00000 363 0.8250 -0.00000 364 0.8639 -0.00000 365 1.9378 0.00000 366 1.9401 0.00000 367 1.9427 0.00000 368 1.9445 0.00000 369 1.9461 0.00000 370 1.9468 0.00000 371 2.1815 0.00000 372 2.2001 0.00000 373 2.2184 0.00000 374 2.2341 0.00000 375 2.2534 0.00000 376 2.2639 0.00000 377 2.2706 0.00000 378 2.2746 0.00000 379 2.4031 0.00000 380 2.4594 0.00000 381 2.4668 0.00000 382 2.4736 0.00000 383 2.4785 0.00000 384 2.4941 0.00000 385 2.5123 0.00000 386 2.6062 0.00000 387 2.6128 0.00000 388 2.6280 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.61744 E6 (eV) : -19.8846 E8 (eV) : -17.7329 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 385893.04765385113.17154************ -286.51458 111.61617 157.09661 Hartree396121.26792395487.10383************ -151.32808 98.92563 167.19589 E(xc) -2989.90622 -2990.40731 -3009.88106 -0.52642 0.04613 -0.15325 Local ************************800122.69653 415.16255 -205.91800 -325.42990 n-local 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0.636E+01 -.237E+01 0.142E-03 0.135E-03 0.223E-02 ----------------------------------------------------------------------------------------------- -.346E+02 0.777E+01 0.683E+01 0.384E-12 -.313E-12 -.321E-10 0.346E+02 -.777E+01 -.635E+01 -.540E-03 -.198E-02 -.471E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04403 6.38471 29.04881 0.003981 0.000313 0.010268 9.65973 8.78284 29.04453 0.003334 -0.001490 0.015987 8.27614 6.38583 29.04991 -0.002615 -0.003939 -0.004718 6.88830 8.78547 29.04122 -0.000499 0.003060 0.006872 12.43215 3.98253 0.00522 0.001278 0.001108 0.017333 11.04571 1.58469 29.04880 0.005133 -0.001435 0.001628 9.66113 3.98258 29.04476 0.000480 -0.002636 0.008503 2.73204 1.58551 0.00718 -0.002470 -0.004130 0.018309 15.20179 8.78660 29.04187 -0.001140 -0.005313 0.005447 13.81489 6.38353 29.05120 0.005587 0.000898 0.011248 12.43120 8.78372 29.04403 0.000206 -0.000387 0.011904 5.50199 6.38538 29.04842 -0.005183 -0.004483 -0.001185 8.27589 1.58130 29.04723 -0.006017 -0.002003 0.005096 6.88814 3.98189 29.04671 -0.001794 -0.001908 0.007229 5.50022 1.58144 0.00329 0.008141 -0.000140 0.015400 4.11399 3.98179 0.00415 0.003638 0.000847 0.022317 12.43109 7.17945 2.29253 0.009417 0.004742 -0.006636 11.04831 4.78150 2.29421 0.008876 0.000783 -0.008331 9.66234 7.18119 2.29851 -0.001524 -0.000962 -0.019964 13.82262 4.77791 2.31132 -0.001728 0.011012 -0.017156 11.04508 9.58082 2.29351 0.007054 0.004651 -0.004481 4.11990 2.38654 2.31931 0.001118 -0.003198 -0.020469 8.27910 9.58363 2.29038 -0.003440 0.009972 -0.006241 12.44639 2.38722 2.31019 0.003442 0.006977 -0.002444 8.27682 4.77934 2.28541 -0.008669 0.005652 -0.011200 6.89076 7.18381 2.28594 -0.004584 -0.000194 -0.017326 5.50194 4.77949 2.29393 0.009426 0.009272 -0.011689 15.20233 7.17914 2.28630 0.007137 0.003156 -0.015636 9.66482 2.38182 2.29367 -0.001491 0.004943 -0.011246 13.81777 9.58494 2.29171 -0.000734 -0.003024 -0.009224 6.88328 2.38180 2.29318 0.002309 0.011523 -0.006632 16.59330 9.58990 2.28471 0.001342 -0.007244 -0.004625 5.49374 3.18431 4.56973 0.008533 -0.000897 0.008067 4.12012 5.57953 4.56080 -0.004545 0.018124 0.024568 2.74992 3.18882 4.60663 -0.001417 -0.001294 0.013909 12.42986 5.57756 4.55733 0.006527 0.003175 0.024621 6.88895 0.78161 4.55463 0.009176 -0.000157 0.007070 11.04989 7.97886 4.55290 0.001243 0.007446 0.017656 4.11564 0.77350 4.56105 0.006714 0.018164 0.026081 13.82241 7.98521 4.54202 -0.001236 0.010740 0.016899 9.66333 5.57167 4.55478 0.000887 0.017942 -0.002964 8.28003 3.16991 4.53696 -0.000427 0.017172 0.005421 6.89724 5.58817 4.53256 -0.000889 0.002872 0.004585 11.05724 3.17388 4.55361 -0.004294 0.007268 0.008349 8.27386 7.98536 4.54766 0.003712 -0.002163 0.004224 1.35218 0.78604 4.55534 -0.009182 0.003826 0.011156 5.50150 7.99591 4.52896 0.012521 -0.009621 0.019686 9.66621 0.78193 4.55414 -0.004137 0.008334 0.008997 6.89340 3.97415 6.77933 -0.025416 0.022222 0.022036 5.50024 1.55745 6.85773 0.012934 0.022391 -0.023425 4.08940 3.99421 6.92782 0.010255 -0.004780 -0.062578 8.27944 1.56572 6.86430 -0.008715 0.032833 -0.037698 5.51438 6.41293 6.80978 -0.000961 -0.010248 -0.008087 15.20617 8.78444 6.85522 -0.002194 0.007578 -0.038000 13.80252 6.40126 6.84095 0.012581 -0.001285 -0.016781 12.43156 8.77598 6.85751 0.007293 0.025315 -0.030188 2.72900 1.56457 6.87515 -0.016272 -0.007748 -0.019938 12.41527 3.97815 6.87142 -0.019158 0.014569 -0.017999 11.04897 1.57374 6.86287 -0.011479 0.012596 -0.024387 9.67399 3.97379 6.85276 -0.016325 0.017737 -0.042233 9.66246 8.77440 6.86118 -0.002665 0.002650 -0.030271 8.29190 6.38834 6.85456 -0.013079 0.000386 -0.053810 6.89450 8.78149 6.85269 -0.003519 0.003042 -0.040686 11.04644 6.37762 6.86271 -0.019065 0.013368 -0.031477 7.75529 3.51941 9.23961 -0.013140 0.120668 -0.097284 7.62859 5.08126 9.12745 0.114098 0.036291 -0.051859 5.31756 4.39397 9.30590 -0.038028 -0.066071 0.083954 4.17382 5.44638 9.26034 -0.094336 -0.091879 -0.037363 7.11741 4.26382 9.32633 -0.047023 -0.317088 0.201363 4.33057 4.47690 9.26245 0.062013 -0.084914 -0.101846 8.75227 4.28834 11.71352 -0.139647 -0.070857 0.200087 6.59873 5.51564 11.96990 0.003658 -0.081597 0.150679 7.32983 4.26382 12.01389 0.184990 0.267465 -0.068870 ----------------------------------------------------------------------------------- total drift: 0.000501 -0.000104 0.004276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4377512540 eV energy without entropy= -455.4388749860 energy(sigma->0) = -455.43812583 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.213 7.202 7.790 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.790 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.196 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.199 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.364 0.272 7.199 7.836 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.200 7.836 32 0.365 0.273 7.195 7.833 33 0.366 0.275 7.194 7.834 34 0.365 0.272 7.199 7.835 35 0.365 0.273 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.271 7.198 7.834 42 0.366 0.274 7.196 7.837 43 0.367 0.275 7.197 7.839 44 0.365 0.272 7.199 7.836 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.836 49 0.368 0.227 7.208 7.803 50 0.374 0.211 7.211 7.796 51 0.352 0.222 7.187 7.761 52 0.375 0.214 7.208 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.200 7.792 55 0.378 0.217 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.206 7.792 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.216 7.207 7.800 61 0.377 0.216 7.199 7.792 62 0.378 0.217 7.210 7.805 63 0.376 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.152 0.623 0.347 2.123 66 1.151 0.630 0.348 2.129 67 1.150 0.673 0.343 2.166 68 1.166 0.623 0.347 2.136 69 0.147 0.641 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.155 0.622 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.521 0.696 0.110 1.327 -------------------------------------------------- tot 29.42 21.37 462.32 513.10 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 0.000 0.000 2 -0.000 0.000 0.000 0.000 3 -0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 -0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 -0.000 0.000 0.000 0.000 8 -0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 -0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 0.000 0.000 0.000 18 -0.000 0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 22 0.000 0.000 0.000 0.000 23 0.000 0.000 0.000 0.000 24 0.000 0.000 0.000 0.000 25 0.000 0.000 0.000 0.000 26 0.000 0.000 0.000 0.000 27 0.000 0.000 0.000 0.000 28 0.000 0.000 0.000 0.000 29 0.000 0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 0.000 0.000 32 -0.000 0.000 0.000 0.000 33 0.000 0.000 0.000 0.000 34 0.000 0.000 0.000 0.000 35 0.000 0.000 0.000 0.000 36 -0.000 0.000 0.000 0.000 37 0.000 0.000 0.000 0.000 38 -0.000 0.000 0.000 0.000 39 -0.000 0.000 0.000 0.000 40 -0.000 0.000 0.000 0.000 41 0.000 0.000 0.000 0.000 42 0.000 0.000 0.000 0.000 43 0.000 0.000 0.000 0.000 44 -0.000 0.000 0.000 0.000 45 0.000 0.000 0.000 0.000 46 -0.000 0.000 0.000 0.000 47 -0.000 0.000 0.000 0.000 48 -0.000 0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 9636.362 User time (sec): 7337.047 System time (sec): 2299.316 Elapsed time (sec): 9655.430 Maximum memory used (kb): 217584. Average memory used (kb): N/A Minor page faults: 429476 Major page faults: 8 Voluntary context switches: 4599