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 06:15:25 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 18 2.80 19 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 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80 23 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 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 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 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 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 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 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 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 2.77 31 2.79 21 2.79 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 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 19 2.77 44 2.77 25 2.77 24 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 26 2.77 18 2.77 41 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 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 2.81 21 0.497 0.998 0.079- 23 2.77 38 2.77 39 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.76 24 2.76 20 2.76 39 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- 21 2.77 45 2.77 39 2.77 46 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.80 8 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 41 2.77 19 2.77 26 2.77 31 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 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 44 2.77 32 2.77 48 2.77 18 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 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 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 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.76 29 2.77 48 2.77 23 2.77 46 2.77 30 2.77 26 2.78 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.76 34 2.76 39 2.78 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.81 51 2.85 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78 53 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 46 2.78 44 2.78 58 2.78 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.79 56 2.81 52 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 21 2.77 38 2.77 23 2.77 35 2.77 37 2.77 33 2.78 50 2.79 61 2.80 57 2.80 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 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 60 2.80 64 2.80 62 2.80 42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 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 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 43 2.76 39 2.76 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77 35 2.78 57 2.80 59 2.80 63 2.81 47 0.080 0.832 0.156- 32 2.76 26 2.76 48 2.76 28 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.416 0.414 0.234- 65 2.70 66 2.71 33 2.74 42 2.75 43 2.77 60 2.77 52 2.77 62 2.79 50 2.79 51 2.80 53 2.80 50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.79 33 2.81 51 2.81 51 0.162 0.416 0.238- 67 2.73 68 2.77 58 2.77 55 2.77 57 2.79 53 2.80 49 2.80 35 2.80 50 2.81 34 2.84 33 2.85 52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.164 0.668 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80 49 2.80 54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.912 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.79 58 2.79 40 2.79 34 2.80 53 2.80 56 0.665 0.914 0.236- 55 2.75 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 0.236- 63 2.75 61 2.77 59 2.77 50 2.77 35 2.79 58 2.79 51 2.79 46 2.80 39 2.80 58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.78 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.77 58 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.74 64 2.77 59 2.77 49 2.77 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 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.80 62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81 47 2.82 64 0.665 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.509 0.367 0.321- 69 0.98 66 1.57 49 2.70 66 0.420 0.529 0.315- 69 0.98 65 1.57 67 2.37 49 2.71 62 2.73 67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.37 51 2.73 68 0.093 0.565 0.320- 70 0.99 67 1.56 51 2.77 69 0.414 0.446 0.322- 65 0.98 66 0.98 70 0.160 0.463 0.318- 68 0.99 67 0.99 71 0.563 0.447 0.402- 72 0.305 0.575 0.412- 73 0.436 0.446 0.412- 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) 0.663926650 0.665133860 0.999909050 0.414169970 0.914893300 0.999794150 0.414171500 0.665209600 0.999961120 0.164078900 0.915118160 0.999700390 0.914215670 0.414920280 0.000118180 0.914040100 0.165141400 0.999882340 0.664226340 0.414955530 0.999784310 0.164064690 0.165248000 0.000138620 0.913938480 0.915235700 0.999768360 0.913928470 0.665052530 0.999982610 0.664105940 0.915008900 0.999780130 0.164077330 0.665166880 0.999959050 0.664333740 0.164903520 0.999856780 0.414180710 0.414947570 0.999914880 0.414066230 0.164896320 0.000069490 0.164013640 0.414930910 0.000046040 0.747611940 0.747941830 0.078899600 0.747718020 0.498173500 0.078907220 0.497711860 0.748117640 0.079097660 0.998125950 0.497816230 0.079399150 0.497494770 0.998096880 0.078907210 0.247474840 0.248704920 0.079581640 0.247809200 0.998324160 0.078801390 0.998416290 0.248757840 0.079389060 0.497757380 0.498063460 0.078762650 0.247702770 0.748257760 0.078805640 0.247545210 0.497971360 0.078987240 0.997645790 0.747821650 0.078757000 0.747837960 0.248236470 0.078939280 0.747441880 0.998402310 0.078879810 0.497027040 0.248304430 0.078920970 0.997568360 0.998726580 0.078712380 0.330117460 0.331567920 0.157156340 0.081357440 0.581162960 0.156931950 0.082301740 0.332103750 0.158272030 0.830942390 0.580978220 0.156739490 0.581127750 0.081422340 0.156669080 0.581403950 0.831140210 0.156634920 0.331261490 0.080662390 0.156824690 0.831176840 0.831677340 0.156332670 0.581531390 0.580532450 0.156769730 0.581971140 0.330324870 0.156196660 0.331447220 0.581865200 0.156196010 0.832031490 0.330734540 0.156619670 0.330824600 0.831488780 0.156570780 0.081192870 0.081714300 0.156649150 0.080282140 0.832472130 0.156023650 0.831350070 0.081407630 0.156723370 0.415925420 0.413550210 0.233513740 0.415652810 0.162117920 0.235813320 0.162282280 0.415891550 0.238129080 0.665675510 0.163086600 0.236180490 0.164104060 0.667543970 0.234535930 0.914530500 0.914626070 0.235879980 0.912299780 0.666228300 0.235306170 0.664761770 0.913920340 0.235862430 0.165144380 0.162676950 0.236200820 0.913237230 0.414145260 0.236136730 0.914922770 0.163827770 0.235995420 0.665821810 0.413877190 0.235901840 0.415025380 0.913559550 0.235938420 0.415620270 0.664877120 0.236152920 0.165007600 0.914265510 0.235779880 0.664500060 0.664062890 0.236008370 0.508925220 0.366687270 0.321137500 0.419980000 0.529163330 0.315149450 0.252318620 0.456865080 0.321048230 0.093371460 0.564594620 0.319645530 0.413762140 0.445871980 0.322400480 0.159930950 0.463437360 0.317941590 0.563238480 0.446982770 0.401537140 0.304904390 0.574601860 0.411804510 0.436473710 0.446123380 0.412057810 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) 0.66392665 0.66513386 0.99990905 0.41416997 0.91489330 0.99979415 0.41417150 0.66520960 0.99996112 0.16407890 0.91511816 0.99970039 0.91421567 0.41492028 0.00011818 0.91404010 0.16514140 0.99988234 0.66422634 0.41495553 0.99978431 0.16406469 0.16524800 0.00013862 0.91393848 0.91523570 0.99976836 0.91392847 0.66505253 0.99998261 0.66410594 0.91500890 0.99978013 0.16407733 0.66516688 0.99995905 0.66433374 0.16490352 0.99985678 0.41418071 0.41494757 0.99991488 0.41406623 0.16489632 0.00006949 0.16401364 0.41493091 0.00004604 0.74761194 0.74794183 0.07889960 0.74771802 0.49817350 0.07890722 0.49771186 0.74811764 0.07909766 0.99812595 0.49781623 0.07939915 0.49749477 0.99809688 0.07890721 0.24747484 0.24870492 0.07958164 0.24780920 0.99832416 0.07880139 0.99841629 0.24875784 0.07938906 0.49775738 0.49806346 0.07876265 0.24770277 0.74825776 0.07880564 0.24754521 0.49797136 0.07898724 0.99764579 0.74782165 0.07875700 0.74783796 0.24823647 0.07893928 0.74744188 0.99840231 0.07887981 0.49702704 0.24830443 0.07892097 0.99756836 0.99872658 0.07871238 0.33011746 0.33156792 0.15715634 0.08135744 0.58116296 0.15693195 0.08230174 0.33210375 0.15827203 0.83094239 0.58097822 0.15673949 0.58112775 0.08142234 0.15666908 0.58140395 0.83114021 0.15663492 0.33126149 0.08066239 0.15682469 0.83117684 0.83167734 0.15633267 0.58153139 0.58053245 0.15676973 0.58197114 0.33032487 0.15619666 0.33144722 0.58186520 0.15619601 0.83203149 0.33073454 0.15661967 0.33082460 0.83148878 0.15657078 0.08119287 0.08171430 0.15664915 0.08028214 0.83247213 0.15602365 0.83135007 0.08140763 0.15672337 0.41592542 0.41355021 0.23351374 0.41565281 0.16211792 0.23581332 0.16228228 0.41589155 0.23812908 0.66567551 0.16308660 0.23618049 0.16410406 0.66754397 0.23453593 0.91453050 0.91462607 0.23587998 0.91229978 0.66622830 0.23530617 0.66476177 0.91392034 0.23586243 0.16514438 0.16267695 0.23620082 0.91323723 0.41414526 0.23613673 0.91492277 0.16382777 0.23599542 0.66582181 0.41387719 0.23590184 0.41502538 0.91355955 0.23593842 0.41562027 0.66487712 0.23615292 0.16500760 0.91426551 0.23577988 0.66450006 0.66406289 0.23600837 0.50892522 0.36668727 0.32113750 0.41998000 0.52916333 0.31514945 0.25231862 0.45686508 0.32104823 0.09337146 0.56459462 0.31964553 0.41376214 0.44587198 0.32240048 0.15993095 0.46343736 0.31794159 0.56323848 0.44698277 0.40153714 0.30490439 0.57460186 0.41180451 0.43647371 0.44612338 0.41205781 position of ions in cartesian coordinates (Angst): 11.04802423 6.38630723 29.04976841 9.66352588 8.78438169 29.04643029 8.27943381 6.38703445 29.05128117 6.89203779 8.78654069 29.04370634 12.43590708 3.98387234 0.00343341 11.04932390 1.58561123 29.04899242 9.66449588 3.98421079 29.04614442 2.73501273 1.58663475 0.00402725 15.20630727 8.78766925 29.04568103 13.81931847 6.38552634 29.05190551 12.43518172 8.78549163 29.04602298 5.50642803 6.38662428 29.05122103 8.27953587 1.58332722 29.04824984 6.89222095 3.98413436 29.04993779 5.50480519 1.58325808 0.00201885 4.11855139 3.98397440 0.00133757 12.43487646 7.18139101 2.29222359 11.05147439 4.78323119 2.29244497 9.66523395 7.18307905 2.29797771 13.82574147 4.77980085 2.30673672 11.04857444 9.58326392 2.29244467 4.12241193 2.38794944 2.31203849 8.28159550 9.58544616 2.28937035 12.44831778 2.38845756 2.30644358 8.27957586 4.78217464 2.28824486 6.89418501 7.18442442 2.28949382 5.50498809 4.78129034 2.29476974 15.20631045 7.18023709 2.28808071 9.66729079 2.38345160 2.29337639 13.82140610 9.58619652 2.29164864 6.88695203 2.38410412 2.29284444 16.59633085 9.58931001 2.28678439 5.49800924 3.18356159 4.56577054 4.12364941 5.58005755 4.55925147 2.75347156 3.18870638 4.59818402 12.43319842 5.57828376 4.55366004 6.89426569 0.78177959 4.55161446 11.05335119 7.98022331 4.55062203 4.11981080 0.77448291 4.55613531 13.82553571 7.98538059 4.54184094 9.66553259 5.57400368 4.55453859 8.28339492 3.17162640 4.53788952 6.90026253 5.58680013 4.53787064 11.05805991 3.17555986 4.55017898 8.27713537 7.98357012 4.54875861 1.35315631 0.78458286 4.55103545 5.50484741 7.99301179 4.53286316 9.66837389 0.78163836 4.55319172 6.90381818 3.97071756 6.78413709 5.50699352 1.55658117 6.85094543 4.10468124 3.99319802 6.91822384 8.28433994 1.56588199 6.86161260 5.51990166 6.40944799 6.81383417 15.20949148 8.78181587 6.85288206 13.80777917 6.39681554 6.83621150 12.43641846 8.77503978 6.85237219 2.73273066 1.56194872 6.86220324 12.42076293 3.97643095 6.86034127 11.05182793 1.57299836 6.85623587 9.67620697 3.97385707 6.85351715 9.66561615 8.77157564 6.85457988 8.29365309 6.38384214 6.86081163 6.89760757 8.77835394 6.84997392 11.04844470 6.37602428 6.85661210 7.67511528 3.52076132 9.32981855 7.58966641 5.08078119 9.15585126 5.33003981 4.38660688 9.32722504 4.16500188 5.42097602 9.28647323 7.05900821 4.28105622 9.36651116 4.34218009 4.44971087 9.23696966 8.72239500 4.29172152 11.66562191 6.56572088 5.51706090 11.96391376 7.31220274 4.28347005 11.97127274 -------------------------------------------------------------------------------------------------------- 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 4696 (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) : 0.4218175E+04 (-0.2538171E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.266463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010552 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167299 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400958.55618575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38599701 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00191520 eigenvalues EBANDS = 2462.88169876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.17506710 eV energy without entropy = 4218.17698230 energy(sigma->0) = 4218.17570550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4323327E+04 (-0.3926601E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.266463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010552 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167299 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400958.55618575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38599701 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00483749 eigenvalues EBANDS = -1860.44239288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.15194684 eV energy without entropy = -105.14710935 energy(sigma->0) = -105.15033434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3220813E+03 (-0.3008497E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.266463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010552 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167299 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400958.55618575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38599701 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01128654 eigenvalues EBANDS = -2182.53978790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.23321783 eV energy without entropy = -427.24450437 energy(sigma->0) = -427.23698001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8534256E+01 (-0.8437266E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.266463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010552 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167299 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400958.55618575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38599701 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01237110 eigenvalues EBANDS = -2191.07512894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.76747430 eV energy without entropy = -435.77984540 energy(sigma->0) = -435.77159800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2748941E+00 (-0.2742251E+00) number of electron 674.0000008 magnetization 69.8755436 augmentation part 188.3718015 magnetization 53.6258051 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.266463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99731E+01 rms(broyden)= 0.99726E+01 rms(prec ) = 0.10048E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167299 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400958.55618575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38599701 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01254848 eigenvalues EBANDS = -2191.35020042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.04236840 eV energy without entropy = -436.05491688 energy(sigma->0) = -436.04655123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4756401E+02 (-0.1103875E+02) number of electron 674.0000009 magnetization 67.0336085 augmentation part 199.3810422 magnetization 50.4763962 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.764649 electrons x Angstroem Tr[quadrupol] -14395.648745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017105 eV added-field ion interaction 36.318757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71713E+01 rms(broyden)= 0.71707E+01 rms(prec ) = 0.76484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.95387740 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400108.06735904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92796784 PAW double counting = 52092.28985165 -50384.09403005 entropy T*S EENTRO = 0.01903794 eigenvalues EBANDS = -2945.47958395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.47836264 eV energy without entropy = -388.49740057 energy(sigma->0) = -388.48470861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.3821294E+03 (-0.4060288E+02) number of electron 674.0000008 magnetization 65.4348597 augmentation part 182.2974344 magnetization 47.4838381 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.190147 electrons x Angstroem Tr[quadrupol] -14408.143010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.120999 eV added-field ion interaction -238.607900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14452E+02 rms(broyden)= 0.14451E+02 rms(prec ) = 0.19308E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6235 1.0884 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1113.92332637 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400968.40267046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.11988771 PAW double counting = 56156.67813729 -54482.59861507 entropy T*S EENTRO = 0.00641064 eigenvalues EBANDS = -2149.30607145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -770.60771939 eV energy without entropy = -770.61413002 energy(sigma->0) = -770.60985627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10081 total energy-change (2. order) : 0.2720127E+03 (-0.1131719E+02) number of electron 674.0000008 magnetization 62.6990441 augmentation part 196.2556823 magnetization 50.1223941 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.561699 electrons x Angstroem Tr[quadrupol] -14411.323210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.191981 eV added-field ion interaction 98.744269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91141E+01 rms(broyden)= 0.91137E+01 rms(prec ) = 0.10365E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6372 1.4164 0.3341 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.20451292 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400676.36272701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28053207 PAW double counting = 58142.97827361 -56493.60967896 entropy T*S EENTRO = 0.00192498 eigenvalues EBANDS = -2483.05971725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.59500404 eV energy without entropy = -498.59692902 energy(sigma->0) = -498.59564570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) : 0.8775113E+02 (-0.6752687E+01) number of electron 674.0000009 magnetization 60.3772872 augmentation part 200.9960613 magnetization 48.1971914 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.104826 electrons x Angstroem Tr[quadrupol] -14389.016283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction -4.666174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54439E+01 rms(broyden)= 0.54437E+01 rms(prec ) = 0.70759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 1.7026 0.6100 0.3931 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98572995 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400054.81957266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.58689679 PAW double counting = 60820.94205161 -59200.25315676 entropy T*S EENTRO = -0.00000601 eigenvalues EBANDS = -2889.25768883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84387032 eV energy without entropy = -410.84386432 energy(sigma->0) = -410.84386832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.1249881E+02 (-0.4184348E+01) number of electron 674.0000009 magnetization 58.7104304 augmentation part 200.0188561 magnetization 44.0305927 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.268112 electrons x Angstroem Tr[quadrupol] -14412.069297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.150498 eV added-field ion interaction -87.427546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45137E+01 rms(broyden)= 0.45131E+01 rms(prec ) = 0.64657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 1.8547 0.6671 0.4030 0.4030 0.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1266.07418068 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400651.70760903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.17668221 PAW double counting = 61284.98925451 -59657.18609896 entropy T*S EENTRO = -0.02274797 eigenvalues EBANDS = -2204.64059881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.34506178 eV energy without entropy = -398.32231381 energy(sigma->0) = -398.33747912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) : 0.6604698E+01 (-0.2489086E+01) number of electron 674.0000009 magnetization 56.9124789 augmentation part 199.3645883 magnetization 41.1186636 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.564549 electrons x Angstroem Tr[quadrupol] -14425.652945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009324 eV added-field ion interaction -23.445744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46766E+01 rms(broyden)= 0.46763E+01 rms(prec ) = 0.59578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 2.1595 0.7441 0.4193 0.4193 0.1300 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.19715727 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400899.40520712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00237182 PAW double counting = 61740.03074541 -60113.47054721 entropy T*S EENTRO = -0.00735060 eigenvalues EBANDS = -2016.05940882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.74036366 eV energy without entropy = -391.73301306 energy(sigma->0) = -391.73791346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.1535753E+02 (-0.7946904E+00) number of electron 674.0000009 magnetization 55.9352615 augmentation part 200.4190572 magnetization 39.9266429 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.147734 electrons x Angstroem Tr[quadrupol] -14417.649176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000639 eV added-field ion interaction 6.576190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29788E+01 rms(broyden)= 0.29780E+01 rms(prec ) = 0.37843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 2.0783 0.6318 0.6318 0.3745 0.3745 0.1286 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.22777657 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400707.03595949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10925005 PAW double counting = 62509.95880817 -60892.84741900 entropy T*S EENTRO = 0.00923824 eigenvalues EBANDS = -2212.77640435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.38283423 eV energy without entropy = -376.39207246 energy(sigma->0) = -376.38591364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.5659868E+00 (-0.3177679E+00) number of electron 674.0000009 magnetization 55.3189827 augmentation part 200.8372486 magnetization 39.3050437 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.327085 electrons x Angstroem Tr[quadrupol] -14412.859574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003130 eV added-field ion interaction 10.656151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24594E+01 rms(broyden)= 0.24594E+01 rms(prec ) = 0.31925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5967 2.0941 0.5653 0.4674 0.4674 0.4180 0.4180 0.1290 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.30524643 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400597.92613132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71174999 PAW double counting = 62296.86517943 -60678.37595582 entropy T*S EENTRO = -0.00094337 eigenvalues EBANDS = -2325.36786832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.81684740 eV energy without entropy = -375.81590403 energy(sigma->0) = -375.81653295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10113 total energy-change (2. order) : 0.1415926E+01 (-0.1294759E+00) number of electron 674.0000009 magnetization 53.9717807 augmentation part 200.9188967 magnetization 38.2358985 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.338687 electrons x Angstroem Tr[quadrupol] -14409.918242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003356 eV added-field ion interaction 9.013114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16677E+01 rms(broyden)= 0.16677E+01 rms(prec ) = 0.20332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6167 2.1366 0.7122 0.7122 0.6258 0.4050 0.4050 0.1288 0.2291 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.66198374 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400541.98794184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.14404145 PAW double counting = 62307.12599474 -60688.76960846 entropy T*S EENTRO = -0.01314278 eigenvalues EBANDS = -2376.53412358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.40092114 eV energy without entropy = -374.38777836 energy(sigma->0) = -374.39654021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.2379115E+01 (-0.1206057E+00) number of electron 674.0000009 magnetization 52.2112550 augmentation part 201.0343701 magnetization 36.3739451 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.391826 electrons x Angstroem Tr[quadrupol] -14404.939685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004491 eV added-field ion interaction 9.258184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11924E+01 rms(broyden)= 0.11923E+01 rms(prec ) = 0.12824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 2.1111 0.8620 0.8620 0.5436 0.5436 0.3656 0.3656 0.1289 0.2307 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.90591811 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400443.50032623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23488668 PAW double counting = 62388.60986776 -60771.10678568 entropy T*S EENTRO = -0.00710589 eigenvalues EBANDS = -2473.88836671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.78003636 eV energy without entropy = -376.77293047 energy(sigma->0) = -376.77766773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.5133784E+01 (-0.1075326E+00) number of electron 674.0000009 magnetization 49.4917968 augmentation part 201.0192172 magnetization 34.0939286 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.474485 electrons x Angstroem Tr[quadrupol] -14403.392570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006586 eV added-field ion interaction 26.783805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13374E+01 rms(broyden)= 0.13374E+01 rms(prec ) = 0.16039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 1.9429 1.0802 1.0802 0.6799 0.6799 0.3636 0.3636 0.3543 0.1289 0.2367 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.42944356 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400410.69313792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.27827940 PAW double counting = 62335.33666173 -60716.55571550 entropy T*S EENTRO = -0.01333366 eigenvalues EBANDS = -2527.66789339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91382020 eV energy without entropy = -381.90048654 energy(sigma->0) = -381.90937565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11214 total energy-change (2. order) :-0.5019968E+01 (-0.1783868E+00) number of electron 674.0000009 magnetization 47.0848949 augmentation part 200.6458964 magnetization 32.1462134 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.556935 electrons x Angstroem Tr[quadrupol] -14404.071216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009074 eV added-field ion interaction 36.422970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99618E+00 rms(broyden)= 0.99615E+00 rms(prec ) = 0.11213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6650 1.7660 1.7660 0.9706 0.6991 0.6991 0.5711 0.3641 0.3641 0.1289 0.2450 0.2233 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.06612092 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400435.70709685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28023462 PAW double counting = 62191.11314201 -60569.17811620 entropy T*S EENTRO = -0.00413627 eigenvalues EBANDS = -2517.47581201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.93378819 eV energy without entropy = -386.92965193 energy(sigma->0) = -386.93240944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10708 total energy-change (2. order) :-0.3809819E+01 (-0.9727704E-01) number of electron 674.0000009 magnetization 44.7400417 augmentation part 200.4852975 magnetization 30.2412479 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.647929 electrons x Angstroem Tr[quadrupol] -14404.334823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012282 eV added-field ion interaction 46.240288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68724E+00 rms(broyden)= 0.68722E+00 rms(prec ) = 0.73693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 1.9456 1.9456 0.8763 0.6754 0.6754 0.7063 0.3753 0.3753 0.3725 0.1289 0.2352 0.2352 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.88023142 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400441.84851664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.63314652 PAW double counting = 62167.40045758 -60544.48505066 entropy T*S EENTRO = -0.00881361 eigenvalues EBANDS = -2523.28693719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.74360701 eV energy without entropy = -390.73479340 energy(sigma->0) = -390.74066914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.3421341E+01 (-0.5788624E-01) number of electron 674.0000009 magnetization 41.4129887 augmentation part 200.4809960 magnetization 27.5887669 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.706018 electrons x Angstroem Tr[quadrupol] -14403.543695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014583 eV added-field ion interaction 48.279363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67040E+00 rms(broyden)= 0.67039E+00 rms(prec ) = 0.75879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 2.1271 2.1271 0.9035 0.9035 0.7130 0.7130 0.6441 0.3762 0.3762 0.1289 0.3150 0.2387 0.2245 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.91700535 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400427.16605168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.19665560 PAW double counting = 62203.31037248 -60580.73800590 entropy T*S EENTRO = -0.01282092 eigenvalues EBANDS = -2540.64397809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.16494758 eV energy without entropy = -394.15212666 energy(sigma->0) = -394.16067394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.3714100E+01 (-0.1097745E+00) number of electron 674.0000009 magnetization 37.9364889 augmentation part 200.4876949 magnetization 25.2682407 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.706450 electrons x Angstroem Tr[quadrupol] -14403.122852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014600 eV added-field ion interaction 48.308887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75901E+00 rms(broyden)= 0.75900E+00 rms(prec ) = 0.90740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7334 2.2958 2.2958 1.0795 1.0795 0.7052 0.7052 0.6164 0.3707 0.3707 0.4075 0.1289 0.3058 0.2336 0.2245 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.94651227 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400417.62968452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.72587930 PAW double counting = 62209.66799373 -60587.42665831 entropy T*S EENTRO = -0.01532146 eigenvalues EBANDS = -2551.11964373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.87904713 eV energy without entropy = -397.86372567 energy(sigma->0) = -397.87393998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11951 total energy-change (2. order) :-0.2965184E+01 (-0.1154428E+00) number of electron 674.0000009 magnetization 34.9867546 augmentation part 200.4240676 magnetization 23.6529896 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.678977 electrons x Angstroem Tr[quadrupol] -14403.401269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013487 eV added-field ion interaction 42.378619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74762E+00 rms(broyden)= 0.74761E+00 rms(prec ) = 0.89323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7531 2.4871 2.4871 1.2241 1.2241 0.6812 0.6812 0.5959 0.5959 0.3712 0.3712 0.1289 0.3293 0.1827 0.2351 0.2351 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.01735777 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400427.63941949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.73484751 PAW double counting = 62176.51704554 -60554.21789498 entropy T*S EENTRO = -0.01684013 eigenvalues EBANDS = -2536.21120341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.84423162 eV energy without entropy = -400.82739149 energy(sigma->0) = -400.83861825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.2450647E+01 (-0.7737844E-01) number of electron 674.0000009 magnetization 29.1545517 augmentation part 200.3158470 magnetization 18.9483306 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.598479 electrons x Angstroem Tr[quadrupol] -14404.277796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010479 eV added-field ion interaction 35.568670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66447E+00 rms(broyden)= 0.66446E+00 rms(prec ) = 0.79231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 3.7637 2.4264 1.3872 1.3872 0.6836 0.6836 0.6777 0.6777 0.3727 0.3727 0.4153 0.1289 0.2954 0.2378 0.2240 0.1828 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.21041643 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400448.30936546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.90875766 PAW double counting = 62112.07480905 -60489.39896092 entropy T*S EENTRO = -0.01796313 eigenvalues EBANDS = -2509.73444738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.29487816 eV energy without entropy = -403.27691503 energy(sigma->0) = -403.28889045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12966 total energy-change (2. order) :-0.4197447E+01 (-0.2090137E+00) number of electron 674.0000009 magnetization 26.1858430 augmentation part 200.0852075 magnetization 18.4023739 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.358830 electrons x Angstroem Tr[quadrupol] -14406.472107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003767 eV added-field ion interaction 17.043457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63149E+00 rms(broyden)= 0.63148E+00 rms(prec ) = 0.75261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 4.3548 2.5084 1.4266 1.4266 0.6887 0.6887 0.6665 0.6665 0.5103 0.3729 0.3729 0.1289 0.2869 0.2869 0.2287 0.2287 0.1827 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.69191602 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400498.13640059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.73008624 PAW double counting = 61967.86932036 -60344.37262252 entropy T*S EENTRO = -0.02331292 eigenvalues EBANDS = -2443.22318722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.49232504 eV energy without entropy = -407.46901212 energy(sigma->0) = -407.48455407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.1970867E+01 (-0.5260306E-01) number of electron 674.0000009 magnetization 25.0431688 augmentation part 199.9882096 magnetization 18.6500578 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.186274 electrons x Angstroem Tr[quadrupol] -14407.952925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction 7.735967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62530E+00 rms(broyden)= 0.62530E+00 rms(prec ) = 0.75153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8009 4.3535 2.5075 1.4264 1.4264 0.6887 0.6887 0.6668 0.6668 0.5102 0.3729 0.3729 0.1289 0.2871 0.2871 0.2288 0.2288 0.1827 0.1903 0.0038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.38717742 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400526.83425253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14479999 PAW double counting = 61889.19443823 -60265.34299888 entropy T*S EENTRO = -0.02254975 eigenvalues EBANDS = -2405.96168174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46319167 eV energy without entropy = -409.44064192 energy(sigma->0) = -409.45567509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.5090660E+00 (-0.9081853E-02) number of electron 674.0000009 magnetization 24.2534286 augmentation part 199.9663314 magnetization 18.3837959 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.147467 electrons x Angstroem Tr[quadrupol] -14409.025513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000636 eV added-field ion interaction 11.844159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58584E+00 rms(broyden)= 0.58584E+00 rms(prec ) = 0.69358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 4.3400 2.4981 1.4230 1.4230 0.6890 0.6890 0.6702 0.6702 0.5246 0.2673 0.3730 0.3730 0.1289 0.2924 0.2924 0.2288 0.2288 0.1826 0.1917 0.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.49574792 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400538.77013878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70637388 PAW double counting = 61860.56339200 -60236.62979027 entropy T*S EENTRO = -0.02347515 eigenvalues EBANDS = -2398.28624287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.97225768 eV energy without entropy = -409.94878253 energy(sigma->0) = -409.96443263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.4413810E+00 (-0.3903517E-02) number of electron 674.0000009 magnetization 23.4947304 augmentation part 199.9548440 magnetization 18.0212065 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.131689 electrons x Angstroem Tr[quadrupol] -14409.641683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 13.327225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57386E+00 rms(broyden)= 0.57386E+00 rms(prec ) = 0.66872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7797 4.3219 2.4830 1.4165 1.4165 0.7378 0.6904 0.6904 0.6707 0.6707 0.5451 0.3731 0.3731 0.1289 0.2866 0.2866 0.2279 0.2279 0.2274 0.2274 0.1827 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.97894328 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400546.22165950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29939794 PAW double counting = 61844.53321955 -60220.58621334 entropy T*S EENTRO = -0.02302877 eigenvalues EBANDS = -2392.36617346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41363871 eV energy without entropy = -410.39060994 energy(sigma->0) = -410.40596246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.3756956E+00 (-0.2591167E-02) number of electron 674.0000009 magnetization 25.8505580 augmentation part 199.9447071 magnetization 20.7646291 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.108124 electrons x Angstroem Tr[quadrupol] -14409.901492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction 11.910238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57706E+00 rms(broyden)= 0.57706E+00 rms(prec ) = 0.67077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 4.3974 2.7277 2.3996 1.3834 1.3834 0.6998 0.6998 0.7317 0.7317 0.6394 0.6394 0.3726 0.3726 0.3869 0.1289 0.2997 0.2537 0.2349 0.2252 0.1827 0.1899 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.56212092 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400552.16884983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96030554 PAW double counting = 61830.69552574 -60206.74759597 entropy T*S EENTRO = -0.02156927 eigenvalues EBANDS = -2385.04114704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78933433 eV energy without entropy = -410.76776506 energy(sigma->0) = -410.78214457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12313 total energy-change (2. order) : 0.6591892E+00 (-0.1000018E-01) number of electron 674.0000009 magnetization 29.9129908 augmentation part 199.9660925 magnetization 23.4967057 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.245138 electrons x Angstroem Tr[quadrupol] -14409.554495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001758 eV added-field ion interaction 28.465599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49235E+00 rms(broyden)= 0.49235E+00 rms(prec ) = 0.53489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 4.9248 4.6968 2.3650 1.3602 1.3602 0.8542 0.8542 0.6948 0.6948 0.7114 0.7114 0.3726 0.3726 0.4347 0.1289 0.3354 0.3033 0.2482 0.2369 0.2246 0.1828 0.1895 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.11606615 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400539.91164703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54644188 PAW double counting = 61867.98040165 -60244.09465883 entropy T*S EENTRO = -0.02712507 eigenvalues EBANDS = -2413.71149944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13014510 eV energy without entropy = -410.10302004 energy(sigma->0) = -410.12110342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14195 total energy-change (2. order) : 0.1951901E+00 (-0.2184989E-01) number of electron 674.0000009 magnetization 33.3762600 augmentation part 200.0010659 magnetization 24.7385860 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.327890 electrons x Angstroem Tr[quadrupol] -14407.772746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003145 eV added-field ion interaction 24.378548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48109E+00 rms(broyden)= 0.48108E+00 rms(prec ) = 0.52058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0864 7.4819 5.0812 2.4280 1.3730 1.3730 0.9480 0.9480 0.6920 0.6920 0.7273 0.7273 0.5392 0.3727 0.3727 0.1289 0.3472 0.3140 0.2839 0.2444 0.2350 0.2251 0.1828 0.1895 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.02762819 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400521.62335769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99123549 PAW double counting = 61906.79665970 -60283.00673178 entropy T*S EENTRO = -0.01128629 eigenvalues EBANDS = -2428.08097822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93495501 eV energy without entropy = -409.92366872 energy(sigma->0) = -409.93119291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13429 total energy-change (2. order) : 0.2606632E+00 (-0.1115431E-01) number of electron 674.0000009 magnetization 31.2776498 augmentation part 199.9917147 magnetization 21.5329327 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.378370 electrons x Angstroem Tr[quadrupol] -14406.345553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004188 eV added-field ion interaction 20.229387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57154E+00 rms(broyden)= 0.57153E+00 rms(prec ) = 0.60567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9852 5.5571 5.3591 2.3696 1.3759 1.3759 0.9139 0.9139 0.6929 0.6929 0.7378 0.7378 0.5387 0.3071 0.3726 0.3726 0.3549 0.1289 0.3070 0.2781 0.2435 0.2351 0.2250 0.1828 0.1894 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.87742398 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400508.56069867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59956067 PAW double counting = 61924.29800264 -60300.48983438 entropy T*S EENTRO = -0.01035227 eigenvalues EBANDS = -2437.36026940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67429184 eV energy without entropy = -409.66393958 energy(sigma->0) = -409.67084109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.5842547E+00 (-0.2922576E-02) number of electron 674.0000009 magnetization 18.6258342 augmentation part 199.9882226 magnetization 9.4376662 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.300704 electrons x Angstroem Tr[quadrupol] -14406.958659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002645 eV added-field ion interaction 13.385418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54890E+00 rms(broyden)= 0.54890E+00 rms(prec ) = 0.59832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 8.9105 2.2024 2.2024 2.2417 1.4758 1.4758 0.8852 0.8852 0.6927 0.6927 0.7355 0.7355 0.6439 0.3726 0.3726 0.3647 0.3392 0.1289 0.2978 0.2476 0.2357 0.2249 0.2067 0.1828 0.1892 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.03499763 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400519.50087050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92764723 PAW double counting = 61907.31704832 -60283.50994056 entropy T*S EENTRO = -0.00818179 eigenvalues EBANDS = -2419.49112242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25854651 eV energy without entropy = -410.25036471 energy(sigma->0) = -410.25581924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16533 total energy-change (2. order) :-0.2303651E+01 (-0.1542496E+00) number of electron 674.0000009 magnetization 10.2083967 augmentation part 199.9087839 magnetization 6.5660759 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.226487 electrons x Angstroem Tr[quadrupol] -14413.116510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001501 eV added-field ion interaction -6.027250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63887E+00 rms(broyden)= 0.63883E+00 rms(prec ) = 0.68374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 11.2366 2.6813 2.6813 2.2410 1.5145 1.5145 0.9758 0.9758 0.6917 0.6917 0.6613 0.6613 0.5804 0.5016 0.3727 0.3727 0.3662 0.1289 0.3008 0.2824 0.2458 0.2355 0.2250 0.1828 0.1680 0.1892 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.62347457 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400607.15521883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66940006 PAW double counting = 61767.15579485 -60143.36761098 entropy T*S EENTRO = -0.01458012 eigenvalues EBANDS = -2312.44533278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56219765 eV energy without entropy = -412.54761753 energy(sigma->0) = -412.55733761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15791 total energy-change (2. order) :-0.1880782E+01 (-0.5103813E-01) number of electron 674.0000009 magnetization 3.6804128 augmentation part 199.8077768 magnetization 2.1023142 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.515714 electrons x Angstroem Tr[quadrupol] -14418.345150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007781 eV added-field ion interaction -12.185444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48607E+00 rms(broyden)= 0.48601E+00 rms(prec ) = 0.54201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 13.1395 2.7668 2.7668 2.2225 1.5559 1.5559 0.9433 0.9433 0.6916 0.6916 0.6624 0.6624 0.6007 0.6007 0.3726 0.3726 0.3667 0.1289 0.2912 0.2912 0.2773 0.2446 0.2364 0.2247 0.1680 0.1828 0.1884 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.45900090 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400680.21419014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00516327 PAW double counting = 61679.01701697 -60055.02710022 entropy T*S EENTRO = 0.01728042 eigenvalues EBANDS = -2233.67202641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44297962 eV energy without entropy = -414.46026004 energy(sigma->0) = -414.44873976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14291 total energy-change (2. order) :-0.1017146E+01 (-0.2016764E-01) number of electron 674.0000009 magnetization 3.7141297 augmentation part 199.2263532 magnetization 3.1266382 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.707985 electrons x Angstroem Tr[quadrupol] -14421.722256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014664 eV added-field ion interaction -16.728470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85478E+00 rms(broyden)= 0.85326E+00 rms(prec ) = 0.10198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 13.1742 2.7656 2.7656 2.2190 1.5572 1.5572 0.9458 0.9458 0.6916 0.6916 0.6628 0.6628 0.6002 0.6002 0.3726 0.3726 0.3665 0.1289 0.2936 0.2936 0.2760 0.2445 0.2364 0.2247 0.1828 0.1680 0.1884 0.1912 0.0134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.90909118 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400719.85208976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30350255 PAW double counting = 61633.44509767 -60009.49081968 entropy T*S EENTRO = 0.02017026 eigenvalues EBANDS = -2189.76695367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46012586 eV energy without entropy = -415.48029612 energy(sigma->0) = -415.46684928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) : 0.8380748E+00 (-0.8851571E-03) number of electron 674.0000009 magnetization 3.6778208 augmentation part 199.2879602 magnetization 3.0291038 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.685279 electrons x Angstroem Tr[quadrupol] -14420.733811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013738 eV added-field ion interaction -40.727326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81885E+00 rms(broyden)= 0.81883E+00 rms(prec ) = 0.98341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 13.4098 2.7515 2.7515 2.2102 1.5720 1.5720 0.9300 0.9300 0.6916 0.6916 0.6710 0.6710 0.5964 0.5964 0.3726 0.3726 0.3669 0.1289 0.2849 0.2849 0.2850 0.2445 0.2368 0.2247 0.1828 0.1914 0.1883 0.1680 0.0498 0.0498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.91116085 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400718.93659774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11237459 PAW double counting = 61633.02872118 -60009.06714802 entropy T*S EENTRO = 0.01532470 eigenvalues EBANDS = -2166.65776224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62205109 eV energy without entropy = -414.63737579 energy(sigma->0) = -414.62715932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) : 0.7802376E-01 (-0.6436719E-03) number of electron 674.0000009 magnetization 3.5969698 augmentation part 199.3308768 magnetization 2.6457399 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.673986 electrons x Angstroem Tr[quadrupol] -14420.094167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013289 eV added-field ion interaction -52.121667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78454E+00 rms(broyden)= 0.78446E+00 rms(prec ) = 0.93762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0950 13.4884 2.7394 2.7394 2.1979 1.5780 1.5780 0.9213 0.9213 0.6918 0.6918 0.6801 0.6801 0.5844 0.5844 0.3726 0.3726 0.3662 0.1228 0.1289 0.2967 0.2466 0.2466 0.2476 0.2476 0.2256 0.2256 0.1681 0.1827 0.1876 0.1876 0.0439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.51726894 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400719.58005258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18614598 PAW double counting = 61639.79725610 -60015.89628098 entropy T*S EENTRO = 0.01578034 eigenvalues EBANDS = -2154.55602072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54402732 eV energy without entropy = -414.55980767 energy(sigma->0) = -414.54928744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.7488892E-01 (-0.1139803E-03) number of electron 674.0000009 magnetization 4.1186294 augmentation part 199.3077794 magnetization 3.2585924 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.660640 electrons x Angstroem Tr[quadrupol] -14419.852057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012768 eV added-field ion interaction -57.002909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80036E+00 rms(broyden)= 0.80036E+00 rms(prec ) = 0.95914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 13.2870 2.7341 2.7341 2.1826 1.5935 1.5935 0.9439 0.9439 0.6914 0.6914 0.6745 0.6745 0.4600 0.4600 0.5862 0.5669 0.2630 0.3727 0.3727 0.3694 0.1289 0.3037 0.3037 0.2504 0.2430 0.2345 0.2250 0.1680 0.1828 0.1900 0.1879 0.0394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.63654795 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400719.98494822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10343301 PAW double counting = 61640.49490099 -60016.61335049 entropy T*S EENTRO = 0.01603117 eigenvalues EBANDS = -2149.24340626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61891624 eV energy without entropy = -414.63494742 energy(sigma->0) = -414.62425997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12719 total energy-change (2. order) : 0.6102779E-01 (-0.7388903E-03) number of electron 674.0000009 magnetization 3.7656089 augmentation part 199.3778164 magnetization 2.9410942 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.653716 electrons x Angstroem Tr[quadrupol] -14419.093015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012502 eV added-field ion interaction -60.306360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69421E+00 rms(broyden)= 0.69418E+00 rms(prec ) = 0.82055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 14.2521 2.8330 2.8330 2.0895 1.6340 1.6340 1.0066 1.0066 0.8141 0.8141 0.6866 0.6866 0.6213 0.6213 0.6178 0.6178 0.3039 0.3727 0.3727 0.3716 0.3304 0.1289 0.3041 0.2740 0.2455 0.2355 0.2250 0.2153 0.1680 0.1828 0.1898 0.1875 0.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.33336325 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400711.38423519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00104171 PAW double counting = 61647.45863379 -60023.66315146 entropy T*S EENTRO = 0.01092000 eigenvalues EBANDS = -2154.28633614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55788846 eV energy without entropy = -414.56880845 energy(sigma->0) = -414.56152846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17429 total energy-change (2. order) :-0.6337592E+00 (-0.1159768E-01) number of electron 674.0000009 magnetization 1.6569460 augmentation part 199.4952658 magnetization 2.0524935 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.761561 electrons x Angstroem Tr[quadrupol] -14418.036985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016967 eV added-field ion interaction -70.255197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58580E+00 rms(broyden)= 0.58426E+00 rms(prec ) = 0.68184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 16.1236 2.7315 2.7315 1.9659 1.7073 1.7073 1.2041 1.2041 0.8003 0.8003 0.6959 0.6959 0.6401 0.6401 0.5689 0.5689 0.2973 0.3727 0.3727 0.3742 0.3288 0.3288 0.1289 0.2965 0.0395 0.2469 0.2432 0.2352 0.2249 0.1680 0.1828 0.1985 0.1901 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.38006068 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400690.48793108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18437100 PAW double counting = 61695.86663999 -60072.72789273 entropy T*S EENTRO = 0.01639700 eigenvalues EBANDS = -2164.39516816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19164770 eV energy without entropy = -415.20804470 energy(sigma->0) = -415.19711337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16563 total energy-change (2. order) :-0.7673092E+00 (-0.5687635E-02) number of electron 674.0000009 magnetization 0.7177827 augmentation part 199.5494299 magnetization 1.4816668 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.854548 electrons x Angstroem Tr[quadrupol] -14418.406101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021364 eV added-field ion interaction -76.283761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56249E+00 rms(broyden)= 0.56242E+00 rms(prec ) = 0.68667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1660 17.3762 2.5613 2.5613 1.8676 1.7999 1.7999 1.3263 1.3263 0.6955 0.6955 0.7567 0.7567 0.5734 0.5734 0.6253 0.6253 0.2952 0.3727 0.3727 0.4220 0.4220 0.3632 0.1289 0.3138 0.2972 0.0395 0.2502 0.2402 0.2346 0.2250 0.1680 0.1828 0.1901 0.1877 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1277.34710112 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400683.04012072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34075848 PAW double counting = 61734.23138497 -60111.72091792 entropy T*S EENTRO = 0.01067810 eigenvalues EBANDS = -2165.09971657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95895695 eV energy without entropy = -415.96963504 energy(sigma->0) = -415.96251631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15256 total energy-change (2. order) : 0.1914674E+00 (-0.2166042E-02) number of electron 674.0000009 magnetization 0.9216611 augmentation part 199.5517124 magnetization 1.8408504 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.848342 electrons x Angstroem Tr[quadrupol] -14419.045288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021055 eV added-field ion interaction -73.198681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54253E+00 rms(broyden)= 0.54253E+00 rms(prec ) = 0.63512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 19.1630 2.4304 2.4304 2.0853 2.0853 1.6388 1.4395 1.4395 0.8398 0.8398 0.7002 0.7002 0.6503 0.6503 0.5972 0.5972 0.5799 0.5799 0.2942 0.3727 0.3727 0.3654 0.3336 0.1289 0.3029 0.2888 0.0395 0.2470 0.2375 0.2251 0.2312 0.1828 0.1900 0.1879 0.1680 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1280.43249017 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400683.26762741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40114505 PAW double counting = 61745.32283000 -60123.00878566 entropy T*S EENTRO = 0.01304683 eigenvalues EBANDS = -2167.63246408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76748951 eV energy without entropy = -415.78053634 energy(sigma->0) = -415.77183846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15510 total energy-change (2. order) :-0.2658939E+00 (-0.2440415E-02) number of electron 674.0000009 magnetization 0.8759967 augmentation part 199.6274344 magnetization 1.8712013 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.784667 electrons x Angstroem Tr[quadrupol] -14418.748323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018013 eV added-field ion interaction -67.704537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52890E+00 rms(broyden)= 0.52889E+00 rms(prec ) = 0.60313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 20.6866 2.4071 2.4071 2.3049 2.3049 1.4131 1.4131 1.4343 0.9806 0.9806 0.7022 0.7022 0.7320 0.7320 0.5755 0.5755 0.5944 0.5944 0.2940 0.3727 0.3727 0.3688 0.3688 0.1289 0.3161 0.2994 0.0395 0.2685 0.2475 0.2361 0.2250 0.2314 0.1828 0.1899 0.1877 0.1680 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.92967593 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400664.06263948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85953823 PAW double counting = 61767.44239833 -60145.45981423 entropy T*S EENTRO = 0.01330802 eigenvalues EBANDS = -2191.72772585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03338346 eV energy without entropy = -416.04669148 energy(sigma->0) = -416.03781947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14883 total energy-change (2. order) :-0.1662608E+00 (-0.1948403E-02) number of electron 674.0000009 magnetization 1.0814976 augmentation part 199.6943144 magnetization 1.9246256 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.761156 electrons x Angstroem Tr[quadrupol] -14418.643810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016949 eV added-field ion interaction -63.404831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48290E+00 rms(broyden)= 0.48286E+00 rms(prec ) = 0.55212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 21.1467 2.4147 2.4147 2.3336 2.3336 1.4302 1.3875 1.3875 1.1208 1.1208 0.6999 0.6999 0.7266 0.7266 0.5849 0.5849 0.5874 0.5874 0.2940 0.4700 0.3727 0.3727 0.3788 0.3443 0.1289 0.3034 0.0395 0.2835 0.2603 0.2463 0.2390 0.2251 0.2322 0.1828 0.1900 0.1878 0.1681 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.23044517 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400650.92080211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50541329 PAW double counting = 61774.51452894 -60152.71179694 entropy T*S EENTRO = 0.00918052 eigenvalues EBANDS = -2208.79848877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19964431 eV energy without entropy = -416.20882483 energy(sigma->0) = -416.20270448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13618 total energy-change (2. order) :-0.9182611E-01 (-0.1164660E-02) number of electron 674.0000009 magnetization 1.3250018 augmentation part 199.9403792 magnetization 1.4141498 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.736746 electrons x Angstroem Tr[quadrupol] -14418.278803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015880 eV added-field ion interaction -59.173335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22005E+00 rms(broyden)= 0.21771E+00 rms(prec ) = 0.25657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 21.5199 2.4173 2.4173 2.4205 2.4205 1.4940 1.3169 1.3169 1.2800 1.2800 0.6989 0.6989 0.6128 0.6128 0.6724 0.6724 0.6352 0.6352 0.5795 0.2940 0.3727 0.3727 0.4116 0.3610 0.1289 0.0395 0.3089 0.3089 0.2894 0.2457 0.2457 0.2250 0.2361 0.2314 0.1828 0.1899 0.1878 0.1681 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.46301057 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400636.52584866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28964686 PAW double counting = 61773.28284071 -60151.50666463 entropy T*S EENTRO = 0.00302588 eigenvalues EBANDS = -2227.26935674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29147042 eV energy without entropy = -416.29449631 energy(sigma->0) = -416.29247905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13766 total energy-change (2. order) :-0.4297274E+00 (-0.1081253E-02) number of electron 674.0000009 magnetization 1.2895658 augmentation part 200.0536882 magnetization 1.2977223 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.685277 electrons x Angstroem Tr[quadrupol] -14417.544695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013738 eV added-field ion interaction -52.994840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13415E+00 rms(broyden)= 0.13348E+00 rms(prec ) = 0.15499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 21.6418 2.4204 2.4204 2.4703 2.4703 1.5351 1.3287 1.3287 1.3352 1.3352 0.6982 0.6982 0.6220 0.6220 0.6841 0.6841 0.6272 0.6272 0.2940 0.5534 0.5534 0.3727 0.3727 0.3737 0.1289 0.0395 0.3394 0.3168 0.2916 0.2916 0.2472 0.2250 0.2382 0.2374 0.2321 0.1681 0.1828 0.1899 0.1878 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.64364740 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400612.33537287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74690006 PAW double counting = 61775.10879187 -60153.37566249 entropy T*S EENTRO = 0.00232595 eigenvalues EBANDS = -2257.48370332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72119782 eV energy without entropy = -416.72352376 energy(sigma->0) = -416.72197313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12627 total energy-change (2. order) :-0.2423775E+00 (-0.4685253E-03) number of electron 674.0000009 magnetization 1.3838055 augmentation part 200.0712959 magnetization 1.3693713 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.659673 electrons x Angstroem Tr[quadrupol] -14417.156420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012731 eV added-field ion interaction -49.046608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11850E+00 rms(broyden)= 0.11846E+00 rms(prec ) = 0.13578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 21.6217 2.4213 2.4213 2.4858 2.4858 1.6557 1.3871 1.3871 1.3600 1.3600 0.7821 0.7821 0.6961 0.6961 0.6227 0.6227 0.6395 0.6395 0.5934 0.5934 0.2940 0.3727 0.3727 0.3896 0.3494 0.3340 0.1289 0.0395 0.2971 0.2923 0.2510 0.2448 0.2364 0.2250 0.2313 0.1681 0.1828 0.1899 0.1878 0.2061 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.59288638 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400598.53172103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44335438 PAW double counting = 61775.25162219 -60153.52788347 entropy T*S EENTRO = 0.00220204 eigenvalues EBANDS = -2275.16591136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96357529 eV energy without entropy = -416.96577733 energy(sigma->0) = -416.96430930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12788 total energy-change (2. order) :-0.1220324E+00 (-0.5526400E-03) number of electron 674.0000009 magnetization 1.6189023 augmentation part 200.0908324 magnetization 1.5514854 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.626006 electrons x Angstroem Tr[quadrupol] -14416.545832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011465 eV added-field ion interaction -44.675673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97978E-01 rms(broyden)= 0.97967E-01 rms(prec ) = 0.10998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 21.5703 2.4119 2.4119 2.4805 2.4805 2.2628 1.3900 1.3900 1.3152 1.3152 0.9108 0.9108 0.6963 0.6963 0.6248 0.6248 0.6487 0.6487 0.6073 0.6073 0.2940 0.3727 0.3727 0.4460 0.3706 0.3606 0.1289 0.0395 0.3105 0.3045 0.2847 0.2464 0.2251 0.2390 0.2383 0.2321 0.1828 0.1899 0.1878 0.1681 0.1757 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.96508752 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400580.59705491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25381335 PAW double counting = 61777.37821650 -60155.66420324 entropy T*S EENTRO = 0.00116161 eigenvalues EBANDS = -2297.39450410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08560769 eV energy without entropy = -417.08676930 energy(sigma->0) = -417.08599489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13838 total energy-change (2. order) :-0.1116933E+00 (-0.1010920E-02) number of electron 674.0000009 magnetization 1.4491006 augmentation part 200.1191775 magnetization 1.2842911 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.561156 electrons x Angstroem Tr[quadrupol] -14415.560353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009212 eV added-field ion interaction -35.024780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94327E-01 rms(broyden)= 0.94316E-01 rms(prec ) = 0.11635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 21.7465 2.8951 2.5966 2.5966 2.4187 2.4187 1.3635 1.3635 1.1163 1.1163 1.1337 1.1337 0.6990 0.6990 0.6250 0.6250 0.6495 0.6495 0.6294 0.6294 0.2940 0.5186 0.3727 0.3727 0.4106 0.3696 0.1289 0.3394 0.0395 0.3094 0.2908 0.2858 0.2465 0.2250 0.2409 0.2355 0.2318 0.1828 0.1899 0.1878 0.1758 0.1681 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.61823272 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400550.37255145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03829339 PAW double counting = 61785.56237564 -60163.88376216 entropy T*S EENTRO = 0.00104282 eigenvalues EBANDS = -2337.13280757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19730102 eV energy without entropy = -417.19834384 energy(sigma->0) = -417.19764863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12894 total energy-change (2. order) :-0.6148755E-01 (-0.6199371E-03) number of electron 674.0000009 magnetization 1.1662589 augmentation part 200.1406029 magnetization 0.9911288 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.490403 electrons x Angstroem Tr[quadrupol] -14414.855612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007036 eV added-field ion interaction -24.756000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80126E-01 rms(broyden)= 0.80121E-01 rms(prec ) = 0.97926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 21.8706 3.5774 2.6099 2.6099 2.4305 2.4305 1.4396 1.4396 1.2208 1.2208 1.0544 1.0544 0.6993 0.6993 0.6242 0.6242 0.6521 0.6521 0.6693 0.6693 0.2940 0.5523 0.5523 0.3727 0.3727 0.3889 0.3489 0.1289 0.0395 0.3248 0.2998 0.2998 0.2800 0.2470 0.2250 0.2379 0.2379 0.2319 0.1828 0.1899 0.1878 0.1758 0.1681 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.88918995 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400525.39618258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89011970 PAW double counting = 61789.81169571 -60168.13926946 entropy T*S EENTRO = 0.00095732 eigenvalues EBANDS = -2372.28717479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25878857 eV energy without entropy = -417.25974589 energy(sigma->0) = -417.25910768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12334 total energy-change (2. order) :-0.4763354E-01 (-0.4547687E-03) number of electron 674.0000009 magnetization 0.2416199 augmentation part 200.1570918 magnetization 0.0908499 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.428661 electrons x Angstroem Tr[quadrupol] -14414.503790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005376 eV added-field ion interaction -11.407486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71782E-01 rms(broyden)= 0.71779E-01 rms(prec ) = 0.86895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 22.3872 3.2863 2.4077 2.4077 2.3264 1.5013 1.5013 1.1242 1.1242 0.2951 0.7376 0.7376 0.6572 0.6572 0.7341 0.7341 0.7279 0.6091 0.6091 0.5006 0.0497 0.0849 0.4043 0.3582 0.3582 0.3443 0.3152 0.3035 0.2832 0.2717 0.1749 0.1678 0.1679 0.1838 0.1899 0.1878 0.2472 0.2278 0.2338 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.23936355 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400504.94343854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77646178 PAW double counting = 61796.13503017 -60174.49850593 entropy T*S EENTRO = 0.00094140 eigenvalues EBANDS = -2405.98815012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30642211 eV energy without entropy = -417.30736351 energy(sigma->0) = -417.30673591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12489 total energy-change (2. order) :-0.6459320E-01 (-0.6340695E-03) number of electron 674.0000009 magnetization 0.2458439 augmentation part 200.1530933 magnetization 0.3066313 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.488140 electrons x Angstroem Tr[quadrupol] -14414.858074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006971 eV added-field ion interaction -15.903184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75969E-01 rms(broyden)= 0.75967E-01 rms(prec ) = 0.94312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 22.3641 3.2731 2.4131 2.4131 2.2160 1.5517 1.5517 1.1712 1.1712 0.2969 0.7324 0.7324 0.7730 0.7730 0.7449 0.7449 0.6330 0.6330 0.6530 0.4889 0.4889 0.0582 0.0582 0.4165 0.3542 0.3542 0.3095 0.3063 0.2895 0.2895 0.1750 0.1677 0.1680 0.1841 0.1878 0.1899 0.2558 0.2277 0.2357 0.2357 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.74207072 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400514.33556000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72346221 PAW double counting = 61791.66518005 -60170.06893282 entropy T*S EENTRO = 0.00104126 eigenvalues EBANDS = -2392.07015231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37101530 eV energy without entropy = -417.37205657 energy(sigma->0) = -417.37136239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) : 0.2815194E-01 (-0.2126732E-03) number of electron 674.0000009 magnetization 0.4911720 augmentation part 200.1552590 magnetization 0.5566920 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.477525 electrons x Angstroem Tr[quadrupol] -14414.345017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006671 eV added-field ion interaction -16.982124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74140E-01 rms(broyden)= 0.74140E-01 rms(prec ) = 0.96078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 22.2659 3.3376 2.3730 2.3730 2.2196 2.2196 1.4212 1.2163 1.2163 0.2969 1.0414 0.9277 0.9277 0.7431 0.7431 0.6327 0.6327 0.7023 0.6418 0.5337 0.4543 0.4543 0.0598 0.0598 0.4007 0.3518 0.3341 0.3173 0.3173 0.2953 0.2854 0.1749 0.1677 0.1680 0.1840 0.1899 0.1878 0.2579 0.2473 0.2276 0.2380 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.66343073 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400506.54648886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73876076 PAW double counting = 61795.69578265 -60174.12376790 entropy T*S EENTRO = 0.00111355 eigenvalues EBANDS = -2398.74356989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34286336 eV energy without entropy = -417.34397691 energy(sigma->0) = -417.34323454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12303 total energy-change (2. order) :-0.6309466E-02 (-0.5681644E-03) number of electron 674.0000009 magnetization 0.3192524 augmentation part 200.1565731 magnetization 0.3249003 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.436760 electrons x Angstroem Tr[quadrupol] -14413.578653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005581 eV added-field ion interaction -14.229261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61832E-01 rms(broyden)= 0.61830E-01 rms(prec ) = 0.75247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2554 22.3345 4.2237 2.7879 2.3841 2.3841 2.1130 1.3827 1.2252 1.2252 1.0957 0.2966 0.8860 0.8860 0.7355 0.7355 0.7457 0.6392 0.6392 0.6479 0.5840 0.4959 0.4959 0.0594 0.0594 0.4243 0.3574 0.3574 0.3201 0.3201 0.3031 0.2844 0.2844 0.2500 0.2477 0.2275 0.2375 0.2342 0.1899 0.1839 0.1877 0.1749 0.1677 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.41738336 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400491.77457509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72033974 PAW double counting = 61803.20961122 -60181.65434797 entropy T*S EENTRO = 0.00117182 eigenvalues EBANDS = -2416.24063148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34917283 eV energy without entropy = -417.35034465 energy(sigma->0) = -417.34956343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12170 total energy-change (2. order) :-0.9236881E-01 (-0.4648427E-03) number of electron 674.0000009 magnetization 0.0288381 augmentation part 200.1580108 magnetization 0.0303170 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.404278 electrons x Angstroem Tr[quadrupol] -14413.052342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004781 eV added-field ion interaction -11.964816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55211E-01 rms(broyden)= 0.55209E-01 rms(prec ) = 0.61584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 22.3988 5.4983 2.8669 2.3908 2.3908 2.1506 1.2363 1.2363 1.2769 1.2769 0.2988 0.7293 0.7293 0.8239 0.8239 0.7682 0.7682 0.6305 0.6305 0.6525 0.5152 0.5152 0.5405 0.0536 0.0727 0.4142 0.3548 0.3548 0.3076 0.3076 0.3000 0.2897 0.1748 0.1677 0.1680 0.1839 0.1899 0.1877 0.2746 0.2274 0.2471 0.2471 0.2377 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.68262747 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400480.17014691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61573106 PAW double counting = 61806.77743384 -60185.22250946 entropy T*S EENTRO = 0.00119943 eigenvalues EBANDS = -2430.09775266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44154163 eV energy without entropy = -417.44274107 energy(sigma->0) = -417.44194144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12430 total energy-change (2. order) :-0.8144585E-01 (-0.5484206E-03) number of electron 674.0000009 magnetization -0.3725532 augmentation part 200.1614328 magnetization -0.3452946 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.389868 electrons x Angstroem Tr[quadrupol] -14412.676920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004447 eV added-field ion interaction -10.375120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64885E-01 rms(broyden)= 0.64884E-01 rms(prec ) = 0.70759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 21.3640 4.5643 2.5746 2.2409 2.2409 2.0742 1.1075 1.1075 1.1517 1.1517 0.3112 0.8163 0.8163 0.6590 0.6590 0.7243 0.6856 0.6856 0.5460 0.5460 0.0394 0.0522 0.3899 0.3899 0.3579 0.3365 0.3165 0.3004 0.2930 0.1752 0.1682 0.1678 0.1878 0.1899 0.2127 0.2724 0.2353 0.2394 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.27265849 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400471.28042123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52105821 PAW double counting = 61808.89514689 -60187.34853853 entropy T*S EENTRO = 0.00097861 eigenvalues EBANDS = -2440.55574550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52298748 eV energy without entropy = -417.52396609 energy(sigma->0) = -417.52331369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12036 total energy-change (2. order) :-0.3962838E-01 (-0.4638747E-03) number of electron 674.0000009 magnetization -0.3060428 augmentation part 200.1681963 magnetization -0.2193282 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.387978 electrons x Angstroem Tr[quadrupol] -14412.462286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004404 eV added-field ion interaction -10.324830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84229E-01 rms(broyden)= 0.84228E-01 rms(prec ) = 0.90983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 21.3906 4.8860 2.2358 2.2358 2.5428 2.1871 1.4307 1.1088 1.1088 0.3056 0.7834 0.7834 0.8528 0.8528 0.6598 0.6598 0.7162 0.7162 0.6347 0.4978 0.4978 0.0327 0.0484 0.4180 0.3797 0.3535 0.3232 0.3232 0.1752 0.1682 0.1678 0.1878 0.1901 0.2127 0.2930 0.2959 0.2706 0.2355 0.2397 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.32299125 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400465.87392206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47475556 PAW double counting = 61805.32328276 -60183.75031984 entropy T*S EENTRO = 0.00102048 eigenvalues EBANDS = -2446.03229960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56261586 eV energy without entropy = -417.56363634 energy(sigma->0) = -417.56295602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11538 total energy-change (2. order) :-0.1084774E-01 (-0.2508091E-03) number of electron 674.0000009 magnetization -0.3331980 augmentation part 200.1683943 magnetization -0.2665614 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.377264 electrons x Angstroem Tr[quadrupol] -14411.301432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004164 eV added-field ion interaction -26.923912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96478E-01 rms(broyden)= 0.96478E-01 rms(prec ) = 0.10279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 21.8370 4.8858 2.2099 2.2099 2.5477 2.2612 1.4455 1.1305 1.1305 0.3257 0.8623 0.8623 0.7784 0.7784 0.7638 0.7638 0.6820 0.6820 0.6342 0.4833 0.4833 0.0193 0.0471 0.3925 0.3925 0.3489 0.3489 0.3278 0.1760 0.1682 0.1677 0.1878 0.1901 0.2099 0.3046 0.2914 0.2747 0.2747 0.2354 0.2415 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.72414977 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400461.24629321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46220902 PAW double counting = 61808.15990507 -60186.58889057 entropy T*S EENTRO = 0.00096180 eigenvalues EBANDS = -2434.05738108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57346361 eV energy without entropy = -417.57442541 energy(sigma->0) = -417.57378421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) : 0.2393538E-02 (-0.1155932E-03) number of electron 674.0000009 magnetization -0.3712191 augmentation part 200.1693352 magnetization -0.3053803 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.378483 electrons x Angstroem Tr[quadrupol] -14410.802113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004191 eV added-field ion interaction -34.915704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10813E+00 rms(broyden)= 0.10813E+00 rms(prec ) = 0.11469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2470 21.9339 4.9936 2.1409 2.1409 2.5164 2.2649 1.4975 0.5910 1.1453 1.1453 0.1669 0.8611 0.8611 0.7809 0.7809 0.8028 0.8028 0.6817 0.6817 0.6631 0.5279 0.5279 0.0378 0.0812 0.3802 0.3802 0.3398 0.3348 0.3348 0.3086 0.1681 0.1678 0.1745 0.1879 0.1899 0.2109 0.2923 0.2833 0.2706 0.2353 0.2381 0.2479 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.73233020 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400459.39678122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46201305 PAW double counting = 61808.81746067 -60187.24777535 entropy T*S EENTRO = 0.00090032 eigenvalues EBANDS = -2427.91109332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57107007 eV energy without entropy = -417.57197039 energy(sigma->0) = -417.57137018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9580 total energy-change (2. order) : 0.2317446E-02 (-0.1994422E-04) number of electron 674.0000009 magnetization -0.2822208 augmentation part 200.1701730 magnetization -0.2102733 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.382160 electrons x Angstroem Tr[quadrupol] -14410.553536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004273 eV added-field ion interaction -39.815767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11305E+00 rms(broyden)= 0.11305E+00 rms(prec ) = 0.12032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 22.0438 5.2363 1.8299 2.5704 2.0941 2.0941 2.2827 1.5661 1.0967 1.0967 0.2896 0.9138 0.9138 0.8011 0.8011 0.8290 0.8290 0.6987 0.6987 0.6963 0.5619 0.0335 0.4590 0.4590 0.0697 0.3866 0.3742 0.3622 0.3319 0.3319 0.1751 0.1681 0.1678 0.1877 0.1898 0.2110 0.2985 0.2924 0.2737 0.2623 0.2353 0.2387 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.83218537 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400458.91927574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46231120 PAW double counting = 61808.58085563 -60187.01172253 entropy T*S EENTRO = 0.00089151 eigenvalues EBANDS = -2423.48587364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56875262 eV energy without entropy = -417.56964413 energy(sigma->0) = -417.56904979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12237 total energy-change (2. order) :-0.3290997E-01 (-0.2529564E-03) number of electron 674.0000009 magnetization -0.2265875 augmentation part 200.1665155 magnetization -0.1670378 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.395898 electrons x Angstroem Tr[quadrupol] -14410.417320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004585 eV added-field ion interaction -43.609481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10208E+00 rms(broyden)= 0.10208E+00 rms(prec ) = 0.11918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 16.7998 5.4943 2.7336 2.5559 1.8484 1.5139 1.5139 1.3832 1.2782 1.2782 0.3187 0.8375 0.8375 0.7522 0.7522 0.6688 0.6688 0.5465 0.5210 0.5210 0.0247 0.0362 0.4520 0.3669 0.3645 0.3409 0.3149 0.3149 0.1682 0.1677 0.1752 0.1886 0.1882 0.2872 0.2724 0.2345 0.2386 0.2604 0.2511 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.03815872 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400460.50561219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44230364 PAW double counting = 61809.21930593 -60187.64689608 entropy T*S EENTRO = 0.00074033 eigenvalues EBANDS = -2418.12153853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60166259 eV energy without entropy = -417.60240293 energy(sigma->0) = -417.60190937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13692 total energy-change (2. order) :-0.5988449E-01 (-0.4596130E-03) number of electron 674.0000009 magnetization -0.1176113 augmentation part 200.1661082 magnetization -0.0634639 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.409742 electrons x Angstroem Tr[quadrupol] -14410.268482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004912 eV added-field ion interaction -46.356971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96402E-01 rms(broyden)= 0.96402E-01 rms(prec ) = 0.12817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 16.9033 5.5616 3.0410 2.5025 1.8481 1.5243 1.5243 1.4195 1.2895 1.2895 0.3257 0.8758 0.8758 0.7604 0.7604 0.6686 0.6686 0.5340 0.5340 0.5365 0.0178 0.0358 0.4590 0.3654 0.3654 0.3248 0.3248 0.3409 0.3259 0.1681 0.1676 0.1753 0.1878 0.1887 0.2897 0.2724 0.2346 0.2372 0.2466 0.2519 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.29034282 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400460.79742059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38985919 PAW double counting = 61810.63996719 -60189.08139478 entropy T*S EENTRO = 0.00043377 eigenvalues EBANDS = -2415.07521027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66154709 eV energy without entropy = -417.66198085 energy(sigma->0) = -417.66169168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12324 total energy-change (2. order) :-0.2490810E-01 (-0.1719898E-03) number of electron 674.0000009 magnetization 0.0456724 augmentation part 200.1650266 magnetization 0.0778081 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.394019 electrons x Angstroem Tr[quadrupol] -14411.209262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004542 eV added-field ion interaction -26.944037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69285E-01 rms(broyden)= 0.69285E-01 rms(prec ) = 0.91478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 16.8752 6.5144 3.4075 2.4836 2.1728 1.5939 1.5939 1.3945 1.3945 1.1364 1.1364 0.3378 0.7703 0.7703 0.6437 0.6437 0.7645 0.7186 0.0320 0.0320 0.5725 0.5524 0.4823 0.4823 0.3701 0.3701 0.3446 0.3217 0.3217 0.1681 0.1675 0.1755 0.1879 0.1886 0.2950 0.2825 0.2708 0.2511 0.2327 0.2386 0.2386 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.70364694 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400461.02680011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36314855 PAW double counting = 61810.99752899 -60189.43638716 entropy T*S EENTRO = 0.00067367 eigenvalues EBANDS = -2434.26014165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68645519 eV energy without entropy = -417.68712886 energy(sigma->0) = -417.68667975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13032 total energy-change (2. order) :-0.5497100E-01 (-0.3024686E-03) number of electron 674.0000009 magnetization 0.1605291 augmentation part 200.1624816 magnetization 0.1598889 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.398476 electrons x Angstroem Tr[quadrupol] -14410.848756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004645 eV added-field ion interaction -33.193341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51774E-01 rms(broyden)= 0.51773E-01 rms(prec ) = 0.71690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 16.9903 7.0414 3.6664 2.5902 2.1913 1.5274 1.5274 1.4702 1.4702 1.1098 1.1098 0.3275 0.8701 0.8701 0.6974 0.6974 0.7373 0.7373 0.6052 0.5676 0.4956 0.4956 0.0333 0.0333 0.4178 0.3843 0.3439 0.3439 0.1681 0.1675 0.1755 0.1870 0.1887 0.3126 0.3126 0.2875 0.2221 0.2340 0.2409 0.2455 0.2504 0.2693 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.45423909 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400460.89388015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31222521 PAW double counting = 61811.85754093 -60190.29783851 entropy T*S EENTRO = 0.00076923 eigenvalues EBANDS = -2428.14635758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74142619 eV energy without entropy = -417.74219543 energy(sigma->0) = -417.74168261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11803 total energy-change (2. order) :-0.1974029E-01 (-0.1252082E-03) number of electron 674.0000009 magnetization 0.2205050 augmentation part 200.1618304 magnetization 0.1982106 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.404910 electrons x Angstroem Tr[quadrupol] -14410.654746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004796 eV added-field ion interaction -37.353591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48896E-01 rms(broyden)= 0.48896E-01 rms(prec ) = 0.68665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 17.6799 8.3277 3.7243 2.6102 2.4196 1.4766 1.4766 1.6715 1.2141 1.2141 1.1709 1.1709 0.3238 0.7577 0.7577 0.8210 0.6783 0.6783 0.7448 0.0331 0.0331 0.5347 0.5347 0.4981 0.4981 0.3877 0.3593 0.1679 0.1675 0.1753 0.1870 0.1888 0.3448 0.3316 0.3127 0.3127 0.2167 0.2348 0.2405 0.2454 0.2504 0.2787 0.2787 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.29383755 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400461.44676428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29688274 PAW double counting = 61811.02875551 -60189.46314849 entropy T*S EENTRO = 0.00082003 eigenvalues EBANDS = -2423.44342514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76116649 eV energy without entropy = -417.76198652 energy(sigma->0) = -417.76143983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.1144627E-01 (-0.6476579E-04) number of electron 674.0000009 magnetization 0.1772572 augmentation part 200.1615418 magnetization 0.1396144 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.404544 electrons x Angstroem Tr[quadrupol] -14410.647573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004788 eV added-field ion interaction -38.526892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40247E-01 rms(broyden)= 0.40246E-01 rms(prec ) = 0.52361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 12.9285 8.6889 3.1195 2.4970 2.4970 1.9348 1.4397 0.9496 0.9496 0.3679 0.9573 0.9573 0.9167 0.9167 0.7247 0.7247 0.7214 0.7214 0.5982 0.5357 0.4816 0.4816 0.0304 0.0304 0.3607 0.3607 0.1674 0.1742 0.1742 0.1883 0.3289 0.2119 0.3105 0.3008 0.2788 0.2788 0.2594 0.2380 0.2418 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.12054544 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400462.44239040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28985413 PAW double counting = 61809.81282212 -60188.23926839 entropy T*S EENTRO = 0.00094354 eigenvalues EBANDS = -2421.28699479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77261276 eV energy without entropy = -417.77355631 energy(sigma->0) = -417.77292728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10729 total energy-change (2. order) :-0.8650588E-02 (-0.1322285E-04) number of electron 674.0000009 magnetization 0.0828768 augmentation part 200.1625373 magnetization 0.0532527 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.400492 electrons x Angstroem Tr[quadrupol] -14411.286301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004692 eV added-field ion interaction -26.191773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36245E-01 rms(broyden)= 0.36245E-01 rms(prec ) = 0.44371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2119 13.3566 8.9319 3.0958 2.5209 2.5209 1.9824 1.4871 0.9496 0.9496 1.1343 1.1343 0.3718 0.8303 0.8303 0.7140 0.7140 0.7727 0.7727 0.5641 0.5641 0.4983 0.4983 0.0270 0.0270 0.3777 0.3611 0.3321 0.3321 0.1675 0.1741 0.1741 0.1884 0.2052 0.3110 0.2934 0.2750 0.2606 0.2606 0.2382 0.2413 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.45576005 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400462.52717198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28351645 PAW double counting = 61809.83458488 -60188.26442935 entropy T*S EENTRO = 0.00101071 eigenvalues EBANDS = -2433.53640969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78126335 eV energy without entropy = -417.78227406 energy(sigma->0) = -417.78160025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9494 total energy-change (2. order) :-0.6496169E-02 (-0.9201002E-05) number of electron 674.0000009 magnetization 0.0300625 augmentation part 200.1643462 magnetization 0.0185828 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.402430 electrons x Angstroem Tr[quadrupol] -14410.836519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004738 eV added-field ion interaction -34.723443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35049E-01 rms(broyden)= 0.35049E-01 rms(prec ) = 0.43536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 13.8349 9.0345 3.0867 2.5345 2.5345 1.9359 1.5346 1.2592 1.2592 0.9629 0.9629 0.3718 0.8823 0.8823 0.7094 0.7094 0.7610 0.7610 0.6111 0.6111 0.5067 0.5067 0.0258 0.0258 0.4319 0.3582 0.3582 0.3352 0.3109 0.1673 0.1745 0.1745 0.1874 0.1940 0.2093 0.2977 0.2789 0.2789 0.2613 0.2380 0.2425 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.92404499 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400461.91044619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27601808 PAW double counting = 61809.22043750 -60187.65219868 entropy T*S EENTRO = 0.00097127 eigenvalues EBANDS = -2425.61846208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78775952 eV energy without entropy = -417.78873079 energy(sigma->0) = -417.78808327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8495 total energy-change (2. order) :-0.3666521E-02 (-0.6419200E-05) number of electron 674.0000009 magnetization 0.0049378 augmentation part 200.1652913 magnetization 0.0047295 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.402801 electrons x Angstroem Tr[quadrupol] -14410.635360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004747 eV added-field ion interaction -38.360896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34041E-01 rms(broyden)= 0.34041E-01 rms(prec ) = 0.42122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 14.7320 9.2722 3.1447 2.5869 2.5869 1.9296 1.9296 1.4180 0.9627 0.9627 1.1165 0.3675 1.0201 0.8702 0.8702 0.6983 0.6983 0.7191 0.7191 0.6038 0.6038 0.4991 0.4991 0.0265 0.0265 0.3728 0.3528 0.3528 0.3351 0.1671 0.1715 0.1715 0.1752 0.1884 0.3101 0.2069 0.2871 0.2813 0.2760 0.2595 0.2380 0.2419 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.28658280 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400461.35844225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27290323 PAW double counting = 61809.27207740 -60187.70560303 entropy T*S EENTRO = 0.00101717 eigenvalues EBANDS = -2422.53183694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79142604 eV energy without entropy = -417.79244321 energy(sigma->0) = -417.79176510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8437 total energy-change (2. order) :-0.1855211E-02 (-0.7283323E-05) number of electron 674.0000009 magnetization 0.0693934 augmentation part 200.1657087 magnetization 0.0756460 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.402646 electrons x Angstroem Tr[quadrupol] -14410.556739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004743 eV added-field ion interaction -39.547406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34090E-01 rms(broyden)= 0.34090E-01 rms(prec ) = 0.41758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 14.4103 9.4041 3.1351 2.5829 2.5829 2.1781 2.1781 1.4214 0.9801 0.9801 1.1660 1.1660 0.3698 0.8529 0.8529 0.6947 0.6947 0.7189 0.7189 0.6144 0.6144 0.4991 0.4991 0.0265 0.0265 0.4346 0.3662 0.3662 0.3347 0.3270 0.3150 0.1672 0.1713 0.1713 0.1744 0.1884 0.2068 0.2864 0.2780 0.2769 0.2593 0.2380 0.2419 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.10007665 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400460.94652890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27282889 PAW double counting = 61809.40709643 -60187.84099817 entropy T*S EENTRO = 0.00100732 eigenvalues EBANDS = -2421.75863906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79328125 eV energy without entropy = -417.79428857 energy(sigma->0) = -417.79361702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7729 total energy-change (2. order) :-0.2504055E-03 (-0.7235327E-05) number of electron 674.0000009 magnetization 0.0391611 augmentation part 200.1649557 magnetization 0.0330928 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.400579 electrons x Angstroem Tr[quadrupol] -14410.474555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004694 eV added-field ion interaction -40.539565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34709E-01 rms(broyden)= 0.34709E-01 rms(prec ) = 0.41859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 9.1758 7.2329 3.0285 3.0545 2.5132 2.1160 2.1160 1.2646 1.1631 1.1631 0.3714 0.8388 0.8388 0.8363 0.8363 0.7438 0.0247 0.0247 0.4883 0.4883 0.5987 0.5742 0.4986 0.4124 0.1670 0.1685 0.1747 0.3487 0.3351 0.3351 0.2035 0.2084 0.3087 0.2393 0.2483 0.2604 0.2604 0.2954 0.2771 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.10796612 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400460.63722067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27635561 PAW double counting = 61809.98808509 -60188.41989968 entropy T*S EENTRO = 0.00102161 eigenvalues EBANDS = -2421.08171531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79353165 eV energy without entropy = -417.79455326 energy(sigma->0) = -417.79387219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7175 total energy-change (2. order) :-0.2872457E-03 (-0.2549216E-05) number of electron 674.0000009 magnetization 0.0478233 augmentation part 200.1656991 magnetization 0.0485543 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.400549 electrons x Angstroem Tr[quadrupol] -14410.465202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004694 eV added-field ion interaction -40.536535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34798E-01 rms(broyden)= 0.34798E-01 rms(prec ) = 0.42109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 9.3581 7.1981 3.1344 3.2728 2.4853 2.2254 2.2254 1.3481 1.1843 1.1843 0.3680 0.9477 0.9477 0.8404 0.8404 0.6748 0.6748 0.4912 0.4912 0.0229 0.0229 0.5493 0.4983 0.4496 0.4081 0.1670 0.1685 0.1750 0.3483 0.3344 0.3344 0.2033 0.2086 0.3110 0.2396 0.2481 0.2595 0.2595 0.2949 0.2772 0.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.11099699 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400460.28614723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27689260 PAW double counting = 61809.63563559 -60188.06651020 entropy T*S EENTRO = 0.00101698 eigenvalues EBANDS = -2421.43757923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79381890 eV energy without entropy = -417.79483588 energy(sigma->0) = -417.79415789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6940 total energy-change (2. order) : 0.3169452E-03 (-0.2209996E-05) number of electron 674.0000009 magnetization 0.0531880 augmentation part 200.1660373 magnetization 0.0523676 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.398768 electrons x Angstroem Tr[quadrupol] -14410.451101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004652 eV added-field ion interaction -40.356354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34818E-01 rms(broyden)= 0.34818E-01 rms(prec ) = 0.41746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 9.4202 7.3005 3.1307 3.5067 2.5306 2.3236 2.3236 1.7196 1.2168 0.3595 1.0790 1.0790 0.8991 0.8481 0.8481 0.7059 0.7059 0.4968 0.4968 0.0225 0.0225 0.5507 0.5507 0.5185 0.4074 0.1670 0.1688 0.1748 0.2054 0.2054 0.3402 0.3402 0.3482 0.3295 0.2396 0.2481 0.2590 0.2590 0.2950 0.2868 0.2868 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.29121920 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400459.81687664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27833004 PAW double counting = 61809.63852862 -60188.06841538 entropy T*S EENTRO = 0.00101896 eigenvalues EBANDS = -2422.08918235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79350195 eV energy without entropy = -417.79452091 energy(sigma->0) = -417.79384161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.7148310E-03 (-0.1888376E-05) number of electron 674.0000009 magnetization 0.0534264 augmentation part 200.1667965 magnetization 0.0514727 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.396052 electrons x Angstroem Tr[quadrupol] -14410.433508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004589 eV added-field ion interaction -40.081424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34327E-01 rms(broyden)= 0.34327E-01 rms(prec ) = 0.40739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 9.5685 7.6852 3.2264 3.6838 2.5602 2.3787 2.3787 1.8568 1.2335 1.0830 1.0830 0.3284 0.8606 0.8606 0.8613 0.8613 0.6563 0.6563 0.5032 0.5032 0.0254 0.0254 0.5426 0.4967 0.4712 0.3894 0.3485 0.3415 0.3415 0.1669 0.1687 0.1747 0.2045 0.2045 0.3104 0.2920 0.2920 0.2396 0.2465 0.2584 0.2584 0.2730 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.56621212 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400459.13618969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27994304 PAW double counting = 61809.62765965 -60188.05694960 entropy T*S EENTRO = 0.00102704 eigenvalues EBANDS = -2423.04636527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79278712 eV energy without entropy = -417.79381416 energy(sigma->0) = -417.79312947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6569 total energy-change (2. order) : 0.6833908E-03 (-0.1594395E-05) number of electron 674.0000009 magnetization 0.0546201 augmentation part 200.1676349 magnetization 0.0524302 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.393264 electrons x Angstroem Tr[quadrupol] -14410.529665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004525 eV added-field ion interaction -37.452581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33501E-01 rms(broyden)= 0.33501E-01 rms(prec ) = 0.39729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 10.1806 8.4184 3.2213 3.7358 2.5703 2.4520 2.4520 1.8541 1.2373 0.3313 1.0420 1.0420 0.8926 0.8926 0.9033 0.9033 0.5354 0.5354 0.6538 0.6538 0.0176 0.0328 0.5361 0.5361 0.5371 0.1669 0.1688 0.1747 0.3890 0.2025 0.2025 0.3535 0.3535 0.3477 0.3123 0.3123 0.2938 0.2938 0.2750 0.2393 0.2655 0.2592 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.19512020 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400458.33491690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28131003 PAW double counting = 61809.70299543 -60188.13225708 entropy T*S EENTRO = 0.00103132 eigenvalues EBANDS = -2426.47726233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79210373 eV energy without entropy = -417.79313505 energy(sigma->0) = -417.79244751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6323 total energy-change (2. order) : 0.5474375E-03 (-0.1353462E-05) number of electron 674.0000009 magnetization 0.0694389 augmentation part 200.1683841 magnetization 0.0668478 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.390591 electrons x Angstroem Tr[quadrupol] -14410.566078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004463 eV added-field ion interaction -36.032670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32717E-01 rms(broyden)= 0.32717E-01 rms(prec ) = 0.38795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 8.2781 2.3634 3.4044 2.5946 2.2224 2.2224 1.5512 1.4264 1.2376 0.2415 1.0084 0.9099 0.9099 0.9403 0.8202 0.0168 0.5313 0.5313 0.6803 0.5988 0.5988 0.4781 0.4781 0.1750 0.1689 0.1668 0.3897 0.2009 0.3145 0.3145 0.3380 0.3380 0.3290 0.3009 0.2376 0.2857 0.2712 0.2712 0.2491 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.61509268 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400457.59936143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28247346 PAW double counting = 61809.83845631 -60188.26795744 entropy T*S EENTRO = 0.00103264 eigenvalues EBANDS = -2428.63316809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79155630 eV energy without entropy = -417.79258893 energy(sigma->0) = -417.79190051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13870 total energy-change (2. order) : 0.1419514E-01 (-0.2353239E-03) number of electron 674.0000009 magnetization 0.0533886 augmentation part 200.1770180 magnetization 0.0484084 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.361638 electrons x Angstroem Tr[quadrupol] -14410.835544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003826 eV added-field ion interaction -22.571756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36859E-01 rms(broyden)= 0.36857E-01 rms(prec ) = 0.39284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 8.6174 2.7566 3.3974 2.6085 2.2310 2.2310 1.5218 1.4641 1.2396 0.2365 1.0146 0.9509 0.9049 0.9049 0.8106 0.6040 0.6040 0.6793 0.0175 0.5962 0.5962 0.4835 0.4835 0.1760 0.1689 0.1667 0.1906 0.3783 0.3727 0.2178 0.3485 0.3316 0.3168 0.3168 0.3084 0.2378 0.2499 0.2857 0.2676 0.2676 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.07664348 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400448.92766396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30560886 PAW double counting = 61810.72645729 -60189.15417261 entropy T*S EENTRO = 0.00112367 eigenvalues EBANDS = -2450.77723347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77736115 eV energy without entropy = -417.77848482 energy(sigma->0) = -417.77773571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8425 total energy-change (2. order) :-0.1702568E-02 (-0.1433151E-04) number of electron 674.0000009 magnetization 0.0396855 augmentation part 200.1779723 magnetization 0.0371006 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.355654 electrons x Angstroem Tr[quadrupol] -14411.069814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003700 eV added-field ion interaction -16.892598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32381E-01 rms(broyden)= 0.32380E-01 rms(prec ) = 0.34692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 9.1677 3.2935 3.4090 2.6177 2.2189 2.2189 1.6471 1.4440 0.2496 1.2397 1.0206 1.0206 1.0387 0.9445 0.7204 0.7204 0.0186 0.6961 0.6522 0.6198 0.5584 0.5474 0.4651 0.3861 0.3861 0.1667 0.1690 0.1732 0.1817 0.1901 0.2997 0.2997 0.3510 0.3325 0.3325 0.2353 0.2974 0.2844 0.2713 0.2713 0.2493 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.75592716 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400447.84560224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30486091 PAW double counting = 61811.24904558 -60189.67879495 entropy T*S EENTRO = 0.00108782 eigenvalues EBANDS = -2457.53746359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77906372 eV energy without entropy = -417.78015154 energy(sigma->0) = -417.77942633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10517 total energy-change (2. order) :-0.7412369E-03 (-0.4575729E-04) number of electron 674.0000009 magnetization 0.0200580 augmentation part 200.1814297 magnetization 0.0182308 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.337374 electrons x Angstroem Tr[quadrupol] -14411.060464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003330 eV added-field ion interaction -13.004554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25624E-01 rms(broyden)= 0.25623E-01 rms(prec ) = 0.27827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 9.1522 4.3379 3.4275 2.6849 2.2406 2.2406 1.8256 1.2794 1.2794 1.2101 1.1331 1.1331 0.2516 0.9388 0.7929 0.7929 0.0204 0.6722 0.6133 0.5758 0.5758 0.5569 0.5569 0.3896 0.3896 0.3665 0.2932 0.2932 0.1763 0.1663 0.1685 0.1685 0.1919 0.3340 0.3340 0.3121 0.2338 0.2494 0.2494 0.2709 0.2709 0.2831 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.64434142 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400443.71813050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30648147 PAW double counting = 61812.52928781 -60190.96188279 entropy T*S EENTRO = 0.00113887 eigenvalues EBANDS = -2465.55291680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77980496 eV energy without entropy = -417.78094382 energy(sigma->0) = -417.78018458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11876 total energy-change (2. order) : 0.3455018E-03 (-0.9617899E-04) number of electron 674.0000009 magnetization 0.0120434 augmentation part 200.1868718 magnetization 0.0102276 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.310963 electrons x Angstroem Tr[quadrupol] -14410.827340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002829 eV added-field ion interaction -11.058694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16414E-01 rms(broyden)= 0.16412E-01 rms(prec ) = 0.18729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 9.1493 4.6104 3.2339 2.9128 2.2818 2.1354 2.1354 1.4325 1.4325 1.2659 0.2513 1.0118 1.0118 0.8839 0.8140 0.8140 0.0204 0.6617 0.6617 0.6637 0.6024 0.5647 0.5472 0.4545 0.3806 0.3806 0.3069 0.3069 0.1660 0.1677 0.1687 0.1767 0.1912 0.3511 0.3321 0.3321 0.2349 0.3047 0.2493 0.2493 0.2687 0.2733 0.2835 0.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.59070252 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400437.03314934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31048979 PAW double counting = 61814.50621781 -60192.94331940 entropy T*S EENTRO = 0.00114490 eigenvalues EBANDS = -2474.18342134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77945946 eV energy without entropy = -417.78060436 energy(sigma->0) = -417.77984109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) : 0.7670984E-03 (-0.2795531E-04) number of electron 674.0000009 magnetization -0.0034970 augmentation part 200.1902187 magnetization -0.0054531 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.294651 electrons x Angstroem Tr[quadrupol] -14410.638734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002540 eV added-field ion interaction -10.478596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12030E-01 rms(broyden)= 0.12029E-01 rms(prec ) = 0.13901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 8.5117 3.2797 3.2797 2.2326 2.0832 1.8209 1.6682 1.2284 1.0537 1.0537 1.0212 0.9922 0.7640 0.7640 0.7101 0.7101 0.0120 0.6004 0.5073 0.5073 0.4274 0.4274 0.4195 0.1665 0.1706 0.1694 0.1911 0.3872 0.3671 0.2200 0.2882 0.2882 0.3340 0.3037 0.3037 0.2480 0.2518 0.2653 0.2797 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.17108907 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400432.65815989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31335661 PAW double counting = 61815.68629542 -60194.12571837 entropy T*S EENTRO = 0.00113408 eigenvalues EBANDS = -2479.13856487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77869236 eV energy without entropy = -417.77982644 energy(sigma->0) = -417.77907038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) : 0.9184326E-03 (-0.4092438E-04) number of electron 674.0000009 magnetization -0.0000961 augmentation part 200.1943922 magnetization -0.0007114 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.273469 electrons x Angstroem Tr[quadrupol] -14410.395802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002188 eV added-field ion interaction -9.725324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74375E-02 rms(broyden)= 0.74354E-02 rms(prec ) = 0.89266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 8.5937 3.2578 3.2578 2.3190 2.1070 1.8884 1.5672 1.5672 1.0574 1.0574 1.0583 0.9919 0.7684 0.7684 0.7343 0.7343 0.0120 0.6112 0.5721 0.5721 0.4903 0.4435 0.3999 0.3891 0.3799 0.1665 0.1694 0.1706 0.1886 0.2904 0.2904 0.2208 0.3370 0.3315 0.3038 0.3038 0.2744 0.2679 0.2443 0.2523 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.92471355 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400426.98011403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31626329 PAW double counting = 61817.03716437 -60195.47832623 entropy T*S EENTRO = 0.00113215 eigenvalues EBANDS = -2485.57048260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77777392 eV energy without entropy = -417.77890607 energy(sigma->0) = -417.77815131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7190 total energy-change (2. order) :-0.1720392E-03 (-0.1975921E-05) number of electron 674.0000009 magnetization -0.0027499 augmentation part 200.1947638 magnetization -0.0035715 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.270084 electrons x Angstroem Tr[quadrupol] -14410.354511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002134 eV added-field ion interaction -9.604937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62151E-02 rms(broyden)= 0.62148E-02 rms(prec ) = 0.71277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 8.5970 3.3425 3.0895 2.6164 2.1061 1.8694 1.7150 1.7150 1.1695 1.0619 1.0619 0.9911 0.7822 0.7822 0.8384 0.0127 0.6864 0.6864 0.5833 0.5833 0.5039 0.4478 0.4478 0.2963 0.2963 0.1665 0.1693 0.1704 0.1853 0.3829 0.3829 0.3579 0.3366 0.2282 0.2282 0.3155 0.2956 0.2921 0.2740 0.2667 0.2523 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.04515431 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400426.03122497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31549316 PAW double counting = 61817.34582545 -60195.78707980 entropy T*S EENTRO = 0.00111429 eigenvalues EBANDS = -2486.63910399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77794596 eV energy without entropy = -417.77906026 energy(sigma->0) = -417.77831739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7777 total energy-change (2. order) : 0.3371314E-03 (-0.4837554E-05) number of electron 674.0000009 magnetization -0.0044217 augmentation part 200.1960562 magnetization -0.0048262 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.262278 electrons x Angstroem Tr[quadrupol] -14410.257029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002012 eV added-field ion interaction -9.327345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47711E-02 rms(broyden)= 0.47707E-02 rms(prec ) = 0.54379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 8.5971 3.3776 3.0838 2.9293 2.1151 1.8785 1.7202 1.7202 1.1951 1.0294 1.0294 1.0394 0.9922 0.7521 0.7521 0.0148 0.7117 0.7117 0.6026 0.3627 0.3627 0.5488 0.5000 0.5000 0.4373 0.1665 0.1692 0.1705 0.1859 0.2016 0.3916 0.3625 0.3625 0.3394 0.3179 0.2347 0.2968 0.2918 0.2785 0.2686 0.2601 0.2477 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32286790 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400423.81791352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31575568 PAW double counting = 61817.85436038 -60196.29537612 entropy T*S EENTRO = 0.00111089 eigenvalues EBANDS = -2489.13028961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77760883 eV energy without entropy = -417.77871972 energy(sigma->0) = -417.77797913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7354 total energy-change (2. order) : 0.1290072E-03 (-0.3602980E-05) number of electron 674.0000009 magnetization -0.0080145 augmentation part 200.1971105 magnetization -0.0081001 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.255405 electrons x Angstroem Tr[quadrupol] -14410.221897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001908 eV added-field ion interaction -8.320872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37531E-02 rms(broyden)= 0.37527E-02 rms(prec ) = 0.42268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 8.7576 3.4498 3.1014 3.1014 2.1428 1.8990 1.7087 1.6115 1.4002 1.1399 1.0453 1.0453 0.9923 0.5018 0.5018 0.7089 0.7089 0.7551 0.6929 0.0144 0.6044 0.5605 0.4953 0.4953 0.4586 0.3908 0.1663 0.1692 0.1703 0.1853 0.1893 0.3746 0.3604 0.3367 0.2319 0.3171 0.3081 0.2938 0.2839 0.2701 0.2611 0.2599 0.2455 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32944516 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400422.11263661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31649565 PAW double counting = 61818.21936158 -60196.66036006 entropy T*S EENTRO = 0.00109228 eigenvalues EBANDS = -2491.84275343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77747983 eV energy without entropy = -417.77857211 energy(sigma->0) = -417.77784392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7603 total energy-change (2. order) :-0.9226726E-04 (-0.4047085E-05) number of electron 674.0000009 magnetization -0.0098668 augmentation part 200.1981852 magnetization -0.0092761 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.248409 electrons x Angstroem Tr[quadrupol] -14410.187604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001805 eV added-field ion interaction -7.351784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25500E-02 rms(broyden)= 0.25494E-02 rms(prec ) = 0.28713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 7.4624 3.4070 3.1059 2.4130 2.0892 1.8381 1.4679 1.4679 1.2836 1.0866 1.0126 0.9494 0.9494 0.8506 0.7806 0.0109 0.7112 0.6617 0.5647 0.5233 0.5101 0.4927 0.3976 0.1880 0.1671 0.1775 0.1710 0.1696 0.3682 0.3493 0.2466 0.2507 0.3321 0.2616 0.2712 0.2756 0.2854 0.3206 0.3125 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.29863633 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400420.42398098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31698334 PAW double counting = 61818.47134737 -60196.91190675 entropy T*S EENTRO = 0.00111128 eigenvalues EBANDS = -2494.50163827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77757209 eV energy without entropy = -417.77868337 energy(sigma->0) = -417.77794252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8870 total energy-change (2. order) :-0.1639416E-03 (-0.1223842E-04) number of electron 674.0000009 magnetization -0.0079074 augmentation part 200.2003685 magnetization -0.0073932 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.236137 electrons x Angstroem Tr[quadrupol] -14409.980064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction -8.397695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11141E-02 rms(broyden)= 0.11104E-02 rms(prec ) = 0.15790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 7.4808 3.4528 3.0259 2.4207 2.0837 1.9710 1.4660 1.4660 1.3079 1.1356 1.0272 1.0272 0.8075 0.8075 0.8537 0.8310 0.0199 0.6709 0.5557 0.5557 0.5424 0.4589 0.4589 0.3997 0.1874 0.1670 0.1749 0.1710 0.1696 0.3725 0.3481 0.3293 0.3115 0.3100 0.3100 0.2470 0.2503 0.2797 0.2612 0.2707 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25289959 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400417.31899701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31875767 PAW double counting = 61819.05307088 -60197.49405353 entropy T*S EENTRO = 0.00110806 eigenvalues EBANDS = -2496.56239728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77773603 eV energy without entropy = -417.77884409 energy(sigma->0) = -417.77810539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6294 total energy-change (2. order) :-0.1372143E-03 (-0.4910840E-06) number of electron 674.0000009 magnetization -0.0062843 augmentation part 200.2004229 magnetization -0.0059771 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.234956 electrons x Angstroem Tr[quadrupol] -14409.651415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001615 eV added-field ion interaction -14.664875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11479E-02 rms(broyden)= 0.11474E-02 rms(prec ) = 0.16456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 7.4812 3.4731 2.9315 2.5161 2.1771 2.0558 1.5167 1.5167 1.3186 1.2217 1.0430 1.0430 0.8039 0.8039 0.8567 0.7959 0.0199 0.6843 0.6181 0.5731 0.5731 0.4882 0.4882 0.3987 0.1670 0.1740 0.1710 0.1695 0.1874 0.3714 0.3551 0.3294 0.3183 0.3131 0.3131 0.2288 0.2823 0.2720 0.2720 0.2617 0.2503 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.98573520 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400417.14519132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31854055 PAW double counting = 61819.02478990 -60197.46570078 entropy T*S EENTRO = 0.00110980 eigenvalues EBANDS = -2490.46903218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77787325 eV energy without entropy = -417.77898305 energy(sigma->0) = -417.77824318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4984 total energy-change (2. order) :-0.1349141E-03 (-0.3152410E-06) number of electron 674.0000009 magnetization -0.0054853 augmentation part 200.2004981 magnetization -0.0053529 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.233892 electrons x Angstroem Tr[quadrupol] -14409.499728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001600 eV added-field ion interaction -17.389825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71911E-03 rms(broyden)= 0.71865E-03 rms(prec ) = 0.10519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 7.5038 3.4459 2.9104 2.6000 2.2434 2.0435 1.5353 1.5353 1.3150 1.2621 1.0529 1.0529 0.8933 0.8933 0.8684 0.7951 0.0199 0.7179 0.6779 0.5641 0.5641 0.5808 0.5040 0.4156 0.3925 0.1826 0.1670 0.1711 0.1705 0.1696 0.2017 0.3720 0.3546 0.2471 0.2518 0.2615 0.2721 0.2721 0.2822 0.3296 0.3141 0.3141 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.26080005 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.91941299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31830910 PAW double counting = 61819.03273102 -60197.47349441 entropy T*S EENTRO = 0.00110490 eigenvalues EBANDS = -2487.96992143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77800816 eV energy without entropy = -417.77911307 energy(sigma->0) = -417.77837646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3895 total energy-change (2. order) :-0.9801412E-04 (-0.1242063E-06) number of electron 674.0000009 magnetization -0.0042362 augmentation part 200.2004468 magnetization -0.0041757 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.233900 electrons x Angstroem Tr[quadrupol] -14409.496861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001601 eV added-field ion interaction -17.390415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23054E-03 rms(broyden)= 0.22916E-03 rms(prec ) = 0.26220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 7.5426 3.4216 2.9445 2.6223 2.2230 1.9716 1.7279 1.4655 1.4068 1.4068 1.0588 1.0588 0.9142 0.9142 0.9140 0.8198 0.7678 0.7107 0.0188 0.6023 0.5748 0.5748 0.5043 0.4524 0.4002 0.1671 0.1711 0.1698 0.1698 0.1832 0.1957 0.3727 0.3662 0.3517 0.3311 0.3143 0.3109 0.3109 0.2472 0.2511 0.2819 0.2609 0.2721 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.26020975 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.86493304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31797992 PAW double counting = 61819.05684444 -60197.49775736 entropy T*S EENTRO = 0.00110216 eigenvalues EBANDS = -2488.02342763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77810618 eV energy without entropy = -417.77920834 energy(sigma->0) = -417.77847356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3980 total energy-change (2. order) :-0.1358844E-03 (-0.1166588E-06) number of electron 674.0000009 magnetization -0.0027658 augmentation part 200.2004227 magnetization -0.0028001 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.233821 electrons x Angstroem Tr[quadrupol] -14409.529629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001599 eV added-field ion interaction -16.686948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29963E-03 rms(broyden)= 0.29864E-03 rms(prec ) = 0.38585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 6.3190 3.3756 2.5738 2.4573 2.2882 1.8173 1.8173 1.5193 1.3245 1.2313 0.9700 0.9700 0.9604 0.8847 0.8115 0.0136 0.7054 0.6866 0.6021 0.5732 0.5240 0.4918 0.4116 0.1700 0.1700 0.1711 0.1830 0.1958 0.3817 0.3597 0.3488 0.3226 0.3173 0.3076 0.3057 0.2480 0.2608 0.2608 0.2735 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.96367769 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.79128574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31778703 PAW double counting = 61819.08071008 -60197.52178659 entropy T*S EENTRO = 0.00109971 eigenvalues EBANDS = -2488.80031982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77824206 eV energy without entropy = -417.77934177 energy(sigma->0) = -417.77860863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4292 total energy-change (2. order) :-0.1339995E-03 (-0.1515181E-06) number of electron 674.0000009 magnetization -0.0015773 augmentation part 200.2004118 magnetization -0.0017020 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.233612 electrons x Angstroem Tr[quadrupol] -14409.561121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction -15.974971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34384E-03 rms(broyden)= 0.34299E-03 rms(prec ) = 0.47175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 6.4245 3.3857 3.3857 2.3409 2.3409 1.9062 1.9062 1.5423 1.2856 1.2607 1.0163 0.9822 0.9822 0.9194 0.7948 0.7377 0.7377 0.0143 0.6030 0.5728 0.5728 0.4768 0.4287 0.4234 0.3818 0.1698 0.1698 0.1711 0.1833 0.1953 0.3583 0.3487 0.3167 0.3167 0.3065 0.2480 0.2604 0.2604 0.2720 0.2822 0.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.67565742 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.67643738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31758189 PAW double counting = 61819.09687635 -60197.53809711 entropy T*S EENTRO = 0.00109987 eigenvalues EBANDS = -2489.62693268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77837606 eV energy without entropy = -417.77947593 energy(sigma->0) = -417.77874268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3548 total energy-change (2. order) :-0.8745582E-04 (-0.9558523E-07) number of electron 674.0000009 magnetization -0.0008853 augmentation part 200.2004108 magnetization -0.0011009 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.233502 electrons x Angstroem Tr[quadrupol] -14409.594535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001595 eV added-field ion interaction -15.270815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30409E-03 rms(broyden)= 0.30314E-03 rms(prec ) = 0.42618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 6.5027 4.0370 3.4162 2.3557 2.3557 1.9100 1.9100 1.5069 1.3166 1.3166 1.1666 0.9479 0.9479 0.9261 0.8080 0.8080 0.7322 0.0151 0.6322 0.5864 0.6099 0.4905 0.4905 0.4113 0.1697 0.1697 0.1710 0.1837 0.1959 0.3738 0.3588 0.3494 0.3412 0.3069 0.3069 0.3170 0.2485 0.2605 0.2605 0.2715 0.2816 0.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.37981495 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.61172090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31740401 PAW double counting = 61819.09044554 -60197.53170383 entropy T*S EENTRO = 0.00110055 eigenvalues EBANDS = -2490.39567942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77846352 eV energy without entropy = -417.77956406 energy(sigma->0) = -417.77883037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3034 total energy-change (2. order) :-0.6528749E-04 (-0.4990853E-07) number of electron 674.0000009 magnetization -0.0004525 augmentation part 200.2004169 magnetization -0.0007004 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.233411 electrons x Angstroem Tr[quadrupol] -14409.593830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001594 eV added-field ion interaction -15.264860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22769E-03 rms(broyden)= 0.22641E-03 rms(prec ) = 0.31333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 6.5208 4.8675 3.4205 2.4195 2.4195 1.8460 1.8253 1.4943 1.4943 1.3398 1.1711 0.9596 0.9596 0.9130 0.8641 0.8357 0.0151 0.6952 0.6952 0.6010 0.5801 0.5137 0.5137 0.4280 0.3783 0.3783 0.1696 0.1696 0.1708 0.1834 0.1951 0.3583 0.3485 0.3179 0.3111 0.3111 0.2973 0.2490 0.2490 0.2619 0.2619 0.2714 0.2808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.38577134 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.57966822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31730846 PAW double counting = 61819.08041717 -60197.52167774 entropy T*S EENTRO = 0.00110151 eigenvalues EBANDS = -2490.43365690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77852880 eV energy without entropy = -417.77963031 energy(sigma->0) = -417.77889597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3148 total energy-change (2. order) :-0.5212161E-04 (-0.5049634E-07) number of electron 674.0000009 magnetization -0.0001779 augmentation part 200.2004303 magnetization -0.0004221 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.233274 electrons x Angstroem Tr[quadrupol] -14409.592399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction -15.255867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22982E-03 rms(broyden)= 0.22856E-03 rms(prec ) = 0.31847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 6.6687 6.1567 3.4243 2.4901 2.4901 1.8920 1.7371 1.7371 1.5479 1.2699 1.2264 1.0106 1.0106 0.9367 0.9367 0.8079 0.7207 0.7207 0.0150 0.6125 0.6125 0.5754 0.4877 0.4877 0.3981 0.1694 0.1694 0.1708 0.1801 0.1854 0.1966 0.3804 0.3589 0.3526 0.3405 0.3155 0.3155 0.3091 0.2485 0.2612 0.2612 0.2712 0.2814 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.39476677 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.53292744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31720143 PAW double counting = 61819.08487362 -60197.52616083 entropy T*S EENTRO = 0.00109946 eigenvalues EBANDS = -2490.48930952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77858093 eV energy without entropy = -417.77968038 energy(sigma->0) = -417.77894741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3177 total energy-change (2. order) :-0.5863641E-04 (-0.5311010E-07) number of electron 674.0000009 magnetization 0.0000389 augmentation part 200.2004438 magnetization -0.0001442 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.233138 electrons x Angstroem Tr[quadrupol] -14409.591594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction -15.247027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13156E-03 rms(broyden)= 0.12934E-03 rms(prec ) = 0.17642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 7.6665 4.8490 2.9848 2.4105 1.9321 1.8436 1.8436 1.4967 1.4408 1.1747 0.9879 0.9633 0.9633 0.8904 0.7141 0.7141 0.0120 0.6435 0.5475 0.5475 0.4555 0.4359 0.4359 0.1841 0.1701 0.1706 0.1706 0.1728 0.2006 0.3805 0.3640 0.3378 0.3188 0.3188 0.2508 0.2967 0.2628 0.2842 0.2723 0.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.40360875 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.49550648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31708156 PAW double counting = 61819.08339284 -60197.52467016 entropy T*S EENTRO = 0.00110135 eigenvalues EBANDS = -2490.53552301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77863956 eV energy without entropy = -417.77974092 energy(sigma->0) = -417.77900668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2883 total energy-change (2. order) :-0.4064618E-04 (-0.3348925E-07) number of electron 674.0000009 magnetization 0.0001346 augmentation part 200.2004409 magnetization -0.0000106 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.233142 electrons x Angstroem Tr[quadrupol] -14409.591980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction -15.247276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58684E-04 rms(broyden)= 0.53528E-04 rms(prec ) = 0.57799E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 8.7457 4.9013 3.0286 2.5646 2.0307 2.0307 1.6641 1.6641 1.4636 1.1516 1.1516 0.9571 0.9571 0.8940 0.7248 0.6976 0.6976 0.0123 0.5468 0.5468 0.5485 0.4506 0.4325 0.3956 0.1999 0.1840 0.1699 0.1708 0.1708 0.1713 0.3788 0.3638 0.3354 0.3194 0.3194 0.2506 0.2902 0.2612 0.2814 0.2749 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.40335964 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.49198063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31701743 PAW double counting = 61819.08488959 -60197.52617650 entropy T*S EENTRO = 0.00110088 eigenvalues EBANDS = -2490.53876620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77868021 eV energy without entropy = -417.77978108 energy(sigma->0) = -417.77904717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.2340465E-04 (-0.2118702E-07) number of electron 674.0000009 magnetization 0.0001898 augmentation part 200.2004265 magnetization 0.0000774 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.233502 electrons x Angstroem Tr[quadrupol] -14410.016275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001595 eV added-field ion interaction -6.910625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20189E-03 rms(broyden)= 0.20044E-03 rms(prec ) = 0.29255E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 9.2039 5.1439 3.1889 2.8063 2.2970 1.8616 1.6911 1.6911 1.4542 1.2612 1.1796 1.0286 0.9376 0.8827 0.7218 0.7218 0.7253 0.6538 0.0076 0.5423 0.5423 0.4613 0.4266 0.4075 0.4075 0.1967 0.1846 0.1706 0.1706 0.1702 0.1714 0.3679 0.3456 0.2507 0.2583 0.2660 0.2712 0.2807 0.2807 0.3196 0.3196 0.3268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.74000570 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.50174095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31700042 PAW double counting = 61819.08569501 -60197.52698365 entropy T*S EENTRO = 0.00110055 eigenvalues EBANDS = -2498.86565627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77870361 eV energy without entropy = -417.77980416 energy(sigma->0) = -417.77907046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2433 total energy-change (2. order) :-0.7797440E-05 (-0.6877241E-08) number of electron 674.0000009 magnetization 0.0001898 augmentation part 200.2004265 magnetization 0.0000774 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.233473 electrons x Angstroem Tr[quadrupol] -14410.158010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001595 eV added-field ion interaction -4.123376 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52725456 Ewald energy TEWEN = 350473.02124227 -Hartree energ DENC = -400416.51154442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31701234 PAW double counting = 61819.08568336 -60197.52697091 entropy T*S EENTRO = 0.00110160 eigenvalues EBANDS = -2501.64312354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77871141 eV energy without entropy = -417.77981301 energy(sigma->0) = -417.77907861 -------------------------------------------------------------------------------------------------------- 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 -73.7883 2 -73.7837 3 -73.7953 4 -73.7770 5 -73.7914 6 -73.7664 7 -73.7851 8 -73.7872 9 -73.7687 10 -73.7818 11 -73.7804 12 -73.7848 13 -73.7700 14 -73.7751 15 -73.7834 16 -73.7715 17 -74.3019 18 -74.2990 19 -74.3083 20 -74.2960 21 -74.2968 22 -74.3003 23 -74.2973 24 -74.2809 25 -74.3043 26 -74.3101 27 -74.2925 28 -74.2827 29 -74.3140 30 -74.3050 31 -74.2747 32 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= 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.63356 E6 (eV) : -19.8926 E8 (eV) : -17.7410 % 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 386177.89361385370.12840************ -290.89943 124.59612 164.77277 Hartree396399.92263395754.42775************ -150.77166 104.36172 173.75088 E(xc) -2990.19904 -2990.79720 -3010.18598 -0.53780 0.07874 -0.13358 Local ************************800617.67458 418.22512 -223.54597 -339.18254 n-local 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0.637E+01 -.232E+01 0.177E-04 -.129E-04 -.538E-03 ----------------------------------------------------------------------------------------------- -.339E+02 0.722E+01 0.347E+01 -.398E-12 -.284E-12 -.155E-10 0.339E+02 -.722E+01 -.354E+01 0.254E-03 0.168E-03 0.751E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04802 6.38631 29.04977 0.001846 -0.000057 -0.000454 9.66353 8.78438 29.04643 0.001785 0.000055 0.000841 8.27943 6.38703 29.05128 0.000425 -0.001127 -0.007831 6.89204 8.78654 29.04371 0.000479 0.003104 -0.004157 12.43591 3.98387 0.00343 -0.000266 0.001965 0.007676 11.04932 1.58561 29.04899 0.002157 0.000944 -0.003615 9.66450 3.98421 29.04614 0.001521 -0.000920 -0.001900 2.73501 1.58663 0.00403 0.001115 -0.001832 0.012608 15.20631 8.78767 29.04568 -0.002514 -0.000830 -0.010125 13.81932 6.38553 29.05191 0.001580 -0.000408 0.000100 12.43518 8.78549 29.04602 -0.000213 -0.000414 -0.001810 5.50643 6.38662 29.05122 -0.004510 -0.000966 -0.010683 8.27954 1.58333 29.04825 -0.002190 -0.001886 -0.003484 6.89222 3.98413 29.04994 -0.001161 -0.002720 -0.008245 5.50481 1.58326 0.00202 0.002109 -0.000147 0.005945 4.11855 3.98397 0.00134 0.000115 -0.000908 0.012927 12.43488 7.18139 2.29222 0.004190 0.001718 -0.006805 11.05147 4.78323 2.29244 0.006095 0.000651 -0.003174 9.66523 7.18308 2.29798 0.001418 -0.000770 -0.011522 13.82574 4.77980 2.30674 0.000934 0.004470 -0.000752 11.04857 9.58326 2.29244 0.003487 0.000187 -0.003872 4.12241 2.38795 2.31204 0.002146 -0.000367 0.001822 8.28160 9.58545 2.28937 0.001399 0.003516 -0.003516 12.44832 2.38846 2.30644 0.004390 0.004275 0.001216 8.27958 4.78217 2.28824 -0.002673 0.000554 -0.015367 6.89419 7.18442 2.28949 -0.002207 0.002857 -0.019808 5.50499 4.78129 2.29477 0.005607 0.003969 -0.008347 15.20631 7.18024 2.28808 0.003256 0.001954 -0.012459 9.66729 2.38345 2.29338 0.002614 0.001639 -0.008639 13.82141 9.58620 2.29165 0.000786 -0.000723 -0.007638 6.88695 2.38410 2.29284 0.000474 0.004715 -0.005400 16.59633 9.58931 2.28678 0.001481 0.001673 -0.010794 5.49801 3.18356 4.56577 0.002496 0.004907 0.009301 4.12365 5.58006 4.55925 -0.001357 0.009396 0.013929 2.75347 3.18871 4.59818 -0.000487 0.003747 0.018038 12.43320 5.57828 4.55366 0.006462 0.004921 0.015436 6.89427 0.78178 4.55161 0.000713 0.003668 0.004188 11.05335 7.98022 4.55062 0.001631 0.002953 0.008788 4.11981 0.77448 4.55614 0.002570 0.009731 0.016480 13.82554 7.98538 4.54184 0.002057 0.005264 0.004436 9.66553 5.57400 4.55454 0.004713 0.005406 -0.005354 8.28339 3.17163 4.53789 -0.000907 0.008556 -0.001879 6.90026 5.58680 4.53787 -0.001726 0.006772 -0.010150 11.05806 3.17556 4.55018 0.005149 0.003327 0.007091 8.27714 7.98357 4.54876 0.003017 0.006744 -0.004748 1.35316 0.78458 4.55104 0.002178 0.008816 0.009047 5.50485 7.99301 4.53286 0.006219 0.003089 -0.001797 9.66837 0.78164 4.55319 0.001839 0.006866 0.002899 6.90382 3.97072 6.78414 -0.019050 0.022308 -0.009173 5.50699 1.55658 6.85095 0.003715 0.013547 -0.006359 4.10468 3.99320 6.91822 -0.019520 -0.006596 -0.013561 8.28434 1.56588 6.86161 -0.007514 0.019658 -0.019401 5.51990 6.40945 6.81383 -0.002084 0.001627 -0.012042 15.20949 8.78182 6.85288 0.001453 0.011960 -0.021472 13.80778 6.39682 6.83621 0.002989 0.013042 0.000506 12.43642 8.77504 6.85237 0.001656 0.014686 -0.010437 2.73273 1.56195 6.86220 -0.008523 0.003316 0.009544 12.42076 3.97643 6.86034 -0.014566 0.013897 0.007003 11.05183 1.57300 6.85624 -0.001233 0.010466 -0.003710 9.67621 3.97386 6.85352 -0.006291 0.009935 -0.029463 9.66562 8.77158 6.85458 0.001994 0.010869 -0.005686 8.29365 6.38384 6.86081 -0.005977 0.010162 -0.049611 6.89761 8.77835 6.84997 -0.000913 0.010529 -0.021076 11.04844 6.37602 6.85661 -0.000878 0.012636 -0.007676 7.67512 3.52076 9.32982 0.104737 0.005766 -0.190819 7.58967 5.08078 9.15585 0.159303 0.087206 -0.099602 5.33004 4.38661 9.32723 -0.083254 -0.098660 -0.002514 4.16500 5.42098 9.28647 -0.074320 -0.395914 -0.093897 7.05901 4.28106 9.36651 -0.110816 -0.286451 0.181977 4.34218 4.44971 9.23697 -0.057183 0.250681 0.004712 8.72240 4.29172 11.66562 0.471619 0.131079 0.075816 6.56572 5.51706 11.96391 -0.056207 0.406556 0.131949 7.31220 4.28347 11.97127 -0.349381 -0.390642 0.226548 ----------------------------------------------------------------------------------- total drift: 0.000463 0.000341 0.001268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4122756938 eV energy without entropy= -455.4133772977 energy(sigma->0) = -455.41264290 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.793 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.214 7.202 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.365 0.273 7.197 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.366 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 0.365 0.273 7.199 7.837 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 7.837 32 0.365 0.273 7.195 7.834 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.272 7.199 7.837 41 0.365 0.272 7.198 7.834 42 0.367 0.275 7.196 7.837 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.369 0.227 7.210 7.805 50 0.374 0.212 7.211 7.796 51 0.352 0.224 7.184 7.760 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.201 7.793 55 0.377 0.217 7.209 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.206 7.799 61 0.377 0.217 7.199 7.792 62 0.378 0.217 7.209 7.805 63 0.376 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.158 0.627 0.352 2.137 66 1.151 0.631 0.350 2.132 67 1.149 0.690 0.344 2.182 68 1.158 0.611 0.341 2.109 69 0.147 0.643 0.000 0.790 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.520 0.699 0.115 1.334 -------------------------------------------------- tot 29.42 21.40 462.33 513.15 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): 8667.705 User time (sec): 6818.614 System time (sec): 1849.090 Elapsed time (sec): 8684.858 Maximum memory used (kb): 217284. Average memory used (kb): N/A Minor page faults: 352558 Major page faults: 7 Voluntary context switches: 4474