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 2024.09.23 06:25:28 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 0.663 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 3 2.77 12 2.77 8 2.77 9 2.77 32 2.80 26 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.81 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 28 2.80 30 2.80 10 0.913 0.665 1.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.82 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.81 12 0.163 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 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 2.78 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 36 2.78 10 2.79 1 2.80 11 2.81 18 0.747 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 20 2.77 44 2.77 5 2.79 1 2.80 7 2.81 19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.82 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 30 2.77 31 2.77 37 2.77 17 2.77 22 2.78 39 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.248 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78 35 2.79 16 2.81 8 2.81 15 2.81 23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.78 39 2.78 8 2.79 2 2.80 4 2.81 24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.78 41 2.78 7 2.79 14 2.80 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.78 25 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 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 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.80 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 48 2.78 28 2.78 17 2.78 32 2.78 13 2.80 11 2.80 9 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 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 26 2.78 48 2.78 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.73 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 42 2.79 31 2.79 50 2.80 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.159- 33 2.75 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79 57 2.79 51 2.79 20 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.580 0.081 0.157- 42 2.77 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.80 38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 33 2.78 23 2.78 21 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.77 47 2.77 28 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78 45 2.79 62 2.79 60 2.79 64 2.81 42 0.581 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 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 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 19 2.76 23 2.76 43 2.77 46 2.77 47 2.77 26 2.77 38 2.78 41 2.79 62 2.80 63 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.78 35 2.78 32 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.78 32 2.78 37 2.78 54 2.80 59 2.80 52 2.80 49 0.414 0.414 0.233- 65 2.62 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79 62 2.79 53 2.80 51 2.81 50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.82 51 0.160 0.416 0.238- 67 2.72 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.81 53 2.81 50 2.82 34 2.84 33 2.86 52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80 42 2.82 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.911 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.164 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81 39 2.81 58 0.912 0.415 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.79 44 2.80 42 2.81 61 0.414 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.665 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.79 45 2.80 43 2.82 63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.521 0.368 0.316- 69 0.99 66 1.55 49 2.62 66 0.426 0.528 0.314- 69 0.98 65 1.55 67 2.44 49 2.69 62 2.69 67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.44 51 2.72 68 0.093 0.569 0.318- 70 0.99 67 1.56 51 2.75 69 0.423 0.444 0.320- 66 0.98 65 0.99 70 0.157 0.468 0.319- 68 0.99 67 0.99 71 0.569 0.445 0.404- 72 0.310 0.573 0.412- 73 0.441 0.444 0.414- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663479930 0.664840640 0.999906960 0.413748700 0.914585050 0.999768260 0.413741850 0.664920590 0.999876090 0.163563870 0.914930220 0.999610080 0.913748140 0.414665040 0.000272760 0.913614860 0.164916470 0.999887280 0.663843910 0.414618360 0.999754940 0.163673650 0.164970920 0.000362080 0.913366890 0.914961150 0.999612950 0.913457750 0.664714900 0.999990720 0.663640070 0.914676160 0.999733840 0.163488870 0.664871130 0.999816880 0.663886020 0.164511060 0.999832610 0.413734100 0.414531850 0.999789090 0.413612160 0.164557870 0.000195320 0.163538070 0.414550300 0.000267970 0.747240780 0.747644400 0.078956410 0.747428020 0.497871990 0.079019890 0.497376540 0.747778100 0.079105550 0.997718820 0.497602040 0.079623660 0.497171440 0.997724500 0.079008800 0.247194520 0.248422270 0.079923620 0.247448110 0.998112410 0.078888130 0.998173270 0.248600190 0.079628170 0.497411220 0.497659030 0.078638480 0.247177170 0.748110710 0.078622010 0.247211240 0.497743450 0.078971570 0.997192700 0.747613530 0.078679790 0.747520930 0.247972830 0.078964390 0.746993240 0.998126540 0.078908750 0.496583290 0.248042760 0.078978610 0.997095460 0.998662270 0.078660510 0.329543950 0.331617260 0.157385670 0.080683870 0.581250330 0.157078760 0.081748050 0.332042840 0.158734680 0.830523650 0.580838210 0.157024800 0.580453270 0.081342910 0.156864980 0.580922810 0.830977340 0.156828530 0.330662010 0.080679450 0.157179250 0.830620820 0.831716250 0.156427310 0.581242920 0.580347260 0.156771980 0.581446180 0.330234640 0.156201970 0.330843200 0.582001490 0.155977980 0.831858320 0.330511500 0.156834400 0.330214120 0.831711720 0.156534680 0.080751820 0.081896970 0.156921740 0.079725590 0.832719540 0.155933660 0.830865010 0.081484670 0.156819830 0.413833310 0.414266580 0.233408430 0.414595590 0.162474300 0.236093500 0.160296790 0.415958460 0.238325130 0.664666780 0.163415600 0.236187310 0.163102540 0.667902180 0.234317230 0.913740320 0.915040370 0.235876520 0.911317030 0.666797120 0.235483440 0.663893420 0.914300530 0.236026570 0.164243700 0.162934800 0.236781010 0.912061770 0.414505480 0.236629070 0.914198490 0.164030250 0.236250600 0.665173690 0.414026300 0.235713910 0.414262130 0.913975410 0.236166260 0.414811640 0.665490040 0.235669390 0.164214470 0.914704450 0.235784520 0.663761230 0.664405870 0.236207000 0.520795620 0.367560650 0.316249610 0.426496150 0.528382960 0.313559750 0.250779540 0.458218690 0.320427180 0.092560040 0.569398910 0.318275860 0.423195480 0.443530250 0.320492080 0.157187020 0.468092670 0.318868120 0.568627190 0.445066320 0.404219810 0.310141120 0.573091620 0.412073850 0.441027890 0.443868450 0.413918790 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) 0.66347993 0.66484064 0.99990696 0.41374870 0.91458505 0.99976826 0.41374185 0.66492059 0.99987609 0.16356387 0.91493022 0.99961008 0.91374814 0.41466504 0.00027276 0.91361486 0.16491647 0.99988728 0.66384391 0.41461836 0.99975494 0.16367365 0.16497092 0.00036208 0.91336689 0.91496115 0.99961295 0.91345775 0.66471490 0.99999072 0.66364007 0.91467616 0.99973384 0.16348887 0.66487113 0.99981688 0.66388602 0.16451106 0.99983261 0.41373410 0.41453185 0.99978909 0.41361216 0.16455787 0.00019532 0.16353807 0.41455030 0.00026797 0.74724078 0.74764440 0.07895641 0.74742802 0.49787199 0.07901989 0.49737654 0.74777810 0.07910555 0.99771882 0.49760204 0.07962366 0.49717144 0.99772450 0.07900880 0.24719452 0.24842227 0.07992362 0.24744811 0.99811241 0.07888813 0.99817327 0.24860019 0.07962817 0.49741122 0.49765903 0.07863848 0.24717717 0.74811071 0.07862201 0.24721124 0.49774345 0.07897157 0.99719270 0.74761353 0.07867979 0.74752093 0.24797283 0.07896439 0.74699324 0.99812654 0.07890875 0.49658329 0.24804276 0.07897861 0.99709546 0.99866227 0.07866051 0.32954395 0.33161726 0.15738567 0.08068387 0.58125033 0.15707876 0.08174805 0.33204284 0.15873468 0.83052365 0.58083821 0.15702480 0.58045327 0.08134291 0.15686498 0.58092281 0.83097734 0.15682853 0.33066201 0.08067945 0.15717925 0.83062082 0.83171625 0.15642731 0.58124292 0.58034726 0.15677198 0.58144618 0.33023464 0.15620197 0.33084320 0.58200149 0.15597798 0.83185832 0.33051150 0.15683440 0.33021412 0.83171172 0.15653468 0.08075182 0.08189697 0.15692174 0.07972559 0.83271954 0.15593366 0.83086501 0.08148467 0.15681983 0.41383331 0.41426658 0.23340843 0.41459559 0.16247430 0.23609350 0.16029679 0.41595846 0.23832513 0.66466678 0.16341560 0.23618731 0.16310254 0.66790218 0.23431723 0.91374032 0.91504037 0.23587652 0.91131703 0.66679712 0.23548344 0.66389342 0.91430053 0.23602657 0.16424370 0.16293480 0.23678101 0.91206177 0.41450548 0.23662907 0.91419849 0.16403025 0.23625060 0.66517369 0.41402630 0.23571391 0.41426213 0.91397541 0.23616626 0.41481164 0.66549004 0.23566939 0.16421447 0.91470445 0.23578452 0.66376123 0.66440587 0.23620700 0.52079562 0.36756065 0.31624961 0.42649615 0.52838296 0.31355975 0.25077954 0.45821869 0.32042718 0.09256004 0.56939891 0.31827586 0.42319548 0.44353025 0.32049208 0.15718702 0.46809267 0.31886812 0.56862719 0.44506632 0.40421981 0.31014112 0.57309162 0.41207385 0.44102789 0.44386845 0.41391879 position of ions in cartesian coordinates (Angst): 11.04144604 6.38349187 29.04970769 9.65714653 8.78142201 29.04567812 8.27306821 6.38425951 29.04881085 6.88528586 8.78473618 29.04108261 12.42930872 3.98142164 0.00792434 11.04336242 1.58345156 29.04913594 9.65838683 3.98097344 29.04529115 2.72914133 1.58397436 0.01051930 15.19844816 8.78503315 29.04116599 13.81222801 6.38228457 29.05214112 12.42817214 8.78229681 29.04467814 5.49826436 6.38378462 29.04709065 8.27239646 1.57955900 29.04754765 6.88496490 3.98014281 29.04628329 5.49789478 1.58000844 0.00567452 4.11116891 3.98031996 0.00778517 12.42911266 7.17853522 2.29387405 11.04658778 4.78033623 2.29571830 9.65963407 7.17981895 2.29820693 13.82004031 4.77774430 2.31325927 11.04292544 9.57968850 2.29539611 4.11773719 2.38523557 2.32197384 8.27641830 9.58341304 2.29189035 12.44474952 2.38694387 2.31339030 8.27349608 4.77829149 2.28463742 6.88754257 7.18301251 2.28415893 5.50002199 4.77910205 2.29431449 15.20013339 7.17823882 2.28583758 9.66231444 2.38092025 2.29410589 13.81490335 9.58354870 2.29248942 6.88058166 2.38159169 2.29451902 16.59073136 9.58869254 2.28527744 5.49192430 3.18403533 4.57243313 4.11666594 5.58089643 4.56351665 2.74699521 3.18812155 4.61162512 12.42777976 5.57693945 4.56194898 6.88634748 0.78101694 4.55730583 11.04711398 7.97865951 4.55624687 4.11325899 0.77464671 4.56643613 13.81958687 7.98575418 4.54459046 9.66130776 5.57222557 4.55460395 8.27707456 3.17076005 4.53804379 6.89432134 5.58810872 4.53153634 11.05490358 3.17341833 4.55641741 8.27160289 7.98571069 4.54770982 1.34927906 0.78633677 4.55895484 5.50004850 7.99538731 4.53024874 9.66342315 0.78237806 4.55599411 6.88459432 3.97759581 6.78107758 5.49724781 1.56000297 6.85908533 4.08303922 3.99384046 6.92391956 8.27498004 1.56904090 6.86181074 5.51078363 6.41288736 6.80748041 15.20302749 8.78579379 6.85278154 13.80003675 6.40227709 6.84136162 12.42889872 8.77869019 6.85714085 2.72417429 1.56442448 6.87905916 12.40972759 3.97988962 6.87464493 11.04492035 1.57494248 6.86364947 9.66984791 3.97528876 6.84805733 9.65945937 8.77556853 6.86119919 8.28808558 6.38972711 6.84676391 6.89124746 8.78256844 6.85010872 11.04215466 6.37931741 6.86238278 7.81156275 3.52914711 9.18781356 7.65758437 5.07328843 9.10966665 5.32047985 4.39960361 9.30918204 4.18263809 5.46710459 9.24668101 7.15061345 4.25857202 9.31106754 4.33756489 4.49440900 9.26388759 8.77151535 4.27332065 11.74355995 6.61540804 5.50256028 11.97173874 7.35019438 4.26181926 12.02533870 -------------------------------------------------------------------------------------------------------- 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 4679 (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) : 0.4216034E+04 (-0.2538034E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.299023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010411 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181434 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400708.96635881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19940990 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00179449 eigenvalues EBANDS = 2462.68310531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.03374914 eV energy without entropy = 4216.03554363 energy(sigma->0) = 4216.03434730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4322460E+04 (-0.3926761E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.299023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010411 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181434 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400708.96635881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19940990 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00248221 eigenvalues EBANDS = -1859.78125795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.42633742 eV energy without entropy = -106.42881963 energy(sigma->0) = -106.42716482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.3210124E+03 (-0.2999878E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.299023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010411 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181434 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400708.96635881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19940990 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00969222 eigenvalues EBANDS = -2180.80090879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.43877825 eV energy without entropy = -427.44847047 energy(sigma->0) = -427.44200899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8463739E+01 (-0.8365223E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.299023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010411 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181434 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400708.96635881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19940990 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01173725 eigenvalues EBANDS = -2189.26669238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.90251682 eV energy without entropy = -435.91425406 energy(sigma->0) = -435.90642923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2925832E+00 (-0.2917559E+00) number of electron 674.0000008 magnetization 69.8734994 augmentation part 188.3570318 magnetization 53.6278034 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.299023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99439E+01 rms(broyden)= 0.99435E+01 rms(prec ) = 0.10019E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181434 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400708.96635881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19940990 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01181828 eigenvalues EBANDS = -2189.55935666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.19510006 eV energy without entropy = -436.20691834 energy(sigma->0) = -436.19903949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9711 total energy-change (2. order) : 0.4747851E+02 (-0.1106360E+02) number of electron 674.0000009 magnetization 67.0502425 augmentation part 199.3662028 magnetization 50.4880174 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.788234 electrons x Angstroem Tr[quadrupol] -14393.513895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018177 eV added-field ion interaction 37.357367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71657E+01 rms(broyden)= 0.71650E+01 rms(prec ) = 0.76486E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.99141565 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -399852.50043960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64790218 PAW double counting = 52068.45538371 -50360.22384789 entropy T*S EENTRO = 0.01977675 eigenvalues EBANDS = -2950.73243451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.71659452 eV energy without entropy = -388.73637127 energy(sigma->0) = -388.72318677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.3836986E+03 (-0.4070263E+02) number of electron 674.0000008 magnetization 65.4576671 augmentation part 182.2010018 magnetization 47.8465075 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.192936 electrons x Angstroem Tr[quadrupol] -14406.000454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.122009 eV added-field ion interaction -238.074383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14468E+02 rms(broyden)= 0.14468E+02 rms(prec ) = 0.19371E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6208 1.0848 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1114.45583359 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400710.88113975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.82367389 PAW double counting = 56088.46567028 -54414.06725212 entropy T*S EENTRO = 0.00323969 eigenvalues EBANDS = -2157.84087077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -772.41519598 eV energy without entropy = -772.41843567 energy(sigma->0) = -772.41627588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10072 total energy-change (2. order) : 0.2744567E+03 (-0.1125857E+02) number of electron 674.0000008 magnetization 62.7087936 augmentation part 196.2372145 magnetization 50.1853686 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.561900 electrons x Angstroem Tr[quadrupol] -14409.040721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.192012 eV added-field ion interaction 98.486839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90953E+01 rms(broyden)= 0.90950E+01 rms(prec ) = 0.10335E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 1.4125 0.3321 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.94705328 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400418.37952166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00376585 PAW double counting = 58050.44443135 -56400.61410701 entropy T*S EENTRO = -0.00298295 eigenvalues EBANDS = -2488.98274845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.95846039 eV energy without entropy = -497.95547744 energy(sigma->0) = -497.95746608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.8652363E+02 (-0.6685783E+01) number of electron 674.0000009 magnetization 60.3805236 augmentation part 200.9787671 magnetization 48.2619647 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.095082 electrons x Angstroem Tr[quadrupol] -14386.752015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction -4.222590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54594E+01 rms(broyden)= 0.54593E+01 rms(prec ) = 0.71065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 1.6998 0.6116 0.3915 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42937120 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -399797.25072889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.23841887 PAW double counting = 60728.44784482 -59107.41354909 entropy T*S EENTRO = -0.00047665 eigenvalues EBANDS = -2896.51135795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43482850 eV energy without entropy = -411.43435185 energy(sigma->0) = -411.43466962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.1206680E+02 (-0.4192899E+01) number of electron 674.0000009 magnetization 58.7083239 augmentation part 199.9779961 magnetization 44.1101616 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.301616 electrons x Angstroem Tr[quadrupol] -14410.415284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154978 eV added-field ion interaction -88.480774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45433E+01 rms(broyden)= 0.45427E+01 rms(prec ) = 0.65239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 1.8493 0.6663 0.4040 0.4040 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.01647405 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400407.49082736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.81345378 PAW double counting = 61208.48492557 -59580.42507472 entropy T*S EENTRO = -0.01950171 eigenvalues EBANDS = -2197.37312725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.36802844 eV energy without entropy = -399.34852673 energy(sigma->0) = -399.36152787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.7460995E+01 (-0.2505330E+01) number of electron 674.0000008 magnetization 56.9127049 augmentation part 199.3313458 magnetization 41.0534605 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.623464 electrons x Angstroem Tr[quadrupol] -14424.285407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011372 eV added-field ion interaction -25.827947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46518E+01 rms(broyden)= 0.46516E+01 rms(prec ) = 0.59085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6769 2.1526 0.7429 0.4196 0.4196 0.1292 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.81290672 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400661.01337809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75167730 PAW double counting = 61660.45404285 -60033.59421332 entropy T*S EENTRO = -0.00776483 eigenvalues EBANDS = -2000.93595320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.90703338 eV energy without entropy = -391.89926855 energy(sigma->0) = -391.90444510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9976 total energy-change (2. order) : 0.1538116E+02 (-0.7993635E+00) number of electron 674.0000009 magnetization 55.9323588 augmentation part 200.3972586 magnetization 39.9032632 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.111475 electrons x Angstroem Tr[quadrupol] -14416.170229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction 4.950638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29882E+01 rms(broyden)= 0.29873E+01 rms(prec ) = 0.38018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6376 2.0814 0.6230 0.6230 0.3783 0.3783 0.1280 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60250018 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400464.90718835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87795046 PAW double counting = 62420.35088338 -60802.91753371 entropy T*S EENTRO = 0.00966998 eigenvalues EBANDS = -2202.16780425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52587311 eV energy without entropy = -376.53554309 energy(sigma->0) = -376.52909644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.5912152E+00 (-0.3292464E+00) number of electron 674.0000009 magnetization 55.3365944 augmentation part 200.8202508 magnetization 39.4282345 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.313681 electrons x Angstroem Tr[quadrupol] -14411.192675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002879 eV added-field ion interaction 10.186984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24952E+01 rms(broyden)= 0.24951E+01 rms(prec ) = 0.32242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5919 2.0915 0.4561 0.4561 0.5426 0.4245 0.4245 0.1283 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.83633063 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400351.34721429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53506506 PAW double counting = 62227.63733554 -60609.10333604 entropy T*S EENTRO = -0.00026714 eigenvalues EBANDS = -2320.11822091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.93465795 eV energy without entropy = -375.93439081 energy(sigma->0) = -375.93456890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10104 total energy-change (2. order) : 0.1606001E+01 (-0.1281155E+00) number of electron 674.0000009 magnetization 54.0141531 augmentation part 200.9142146 magnetization 38.2152936 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.332850 electrons x Angstroem Tr[quadrupol] -14408.319939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003241 eV added-field ion interaction 8.823320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16835E+01 rms(broyden)= 0.16835E+01 rms(prec ) = 0.20664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 2.1288 0.6952 0.6952 0.6131 0.4114 0.4114 0.1282 0.2294 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.47230410 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400295.84827739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.06025657 PAW double counting = 62224.72685826 -60606.21169940 entropy T*S EENTRO = -0.01194418 eigenvalues EBANDS = -2371.14180411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.32865696 eV energy without entropy = -374.31671278 energy(sigma->0) = -374.32467556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.2282021E+01 (-0.1242284E+00) number of electron 674.0000009 magnetization 52.2853664 augmentation part 201.0231239 magnetization 36.5745966 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.403416 electrons x Angstroem Tr[quadrupol] -14403.246180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004761 eV added-field ion interaction 9.490279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11726E+01 rms(broyden)= 0.11724E+01 rms(prec ) = 0.12365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6187 2.1107 0.8598 0.8598 0.5358 0.5358 0.3634 0.3634 0.1282 0.2344 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.13774333 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400194.98529996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.18058160 PAW double counting = 62295.65339723 -60677.89399250 entropy T*S EENTRO = -0.00772765 eigenvalues EBANDS = -2471.32102959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.61067835 eV energy without entropy = -376.60295070 energy(sigma->0) = -376.60810247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.5008688E+01 (-0.1019695E+00) number of electron 674.0000009 magnetization 49.4991300 augmentation part 201.0456033 magnetization 34.0137049 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.509381 electrons x Angstroem Tr[quadrupol] -14401.269673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007591 eV added-field ion interaction 28.700870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13070E+01 rms(broyden)= 0.13070E+01 rms(prec ) = 0.15624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 1.9611 1.0715 1.0715 0.6731 0.6731 0.3675 0.3675 0.3366 0.1282 0.2391 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.34550447 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400150.50101717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.18312816 PAW double counting = 62257.43216933 -60638.66367936 entropy T*S EENTRO = -0.01144713 eigenvalues EBANDS = -2538.02967419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61936671 eV energy without entropy = -381.60791958 energy(sigma->0) = -381.61555100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.5373303E+01 (-0.1856518E+00) number of electron 674.0000009 magnetization 47.0548224 augmentation part 200.6712548 magnetization 32.1793197 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.610507 electrons x Angstroem Tr[quadrupol] -14401.687818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010904 eV added-field ion interaction 39.863385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10172E+01 rms(broyden)= 0.10172E+01 rms(prec ) = 0.11436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 1.7609 1.7609 0.9683 0.6988 0.6988 0.5621 0.3672 0.3672 0.1282 0.2469 0.2256 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.50470645 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400169.52546307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05101359 PAW double counting = 62117.86574468 -60495.94353800 entropy T*S EENTRO = -0.00380044 eigenvalues EBANDS = -2535.56698207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.99266965 eV energy without entropy = -386.98886921 energy(sigma->0) = -386.99140284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.3838042E+01 (-0.1044523E+00) number of electron 674.0000009 magnetization 44.7706754 augmentation part 200.4918179 magnetization 30.3107008 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.709531 electrons x Angstroem Tr[quadrupol] -14401.961562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014728 eV added-field ion interaction 50.563102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69109E+00 rms(broyden)= 0.69107E+00 rms(prec ) = 0.73523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 1.9467 1.9467 0.6761 0.6761 0.8145 0.7565 0.3767 0.3767 0.3438 0.1282 0.2362 0.2362 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.20059986 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400175.95690622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.42176128 PAW double counting = 62086.30342493 -60463.22548934 entropy T*S EENTRO = -0.00898847 eigenvalues EBANDS = -2542.19076338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.83071214 eV energy without entropy = -390.82172366 energy(sigma->0) = -390.82771598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.3343234E+01 (-0.5504522E-01) number of electron 674.0000009 magnetization 41.8375071 augmentation part 200.4841923 magnetization 28.0299693 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.770321 electrons x Angstroem Tr[quadrupol] -14401.098934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017360 eV added-field ion interaction 52.596825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66577E+00 rms(broyden)= 0.66576E+00 rms(prec ) = 0.74718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 2.1021 2.1021 0.8687 0.8687 0.7116 0.7116 0.6156 0.3829 0.3829 0.1282 0.3124 0.2394 0.2241 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.23169094 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400160.23330620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.03625227 PAW double counting = 62118.06291040 -60495.26508845 entropy T*S EENTRO = -0.01238160 eigenvalues EBANDS = -2560.61967298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.17394643 eV energy without entropy = -394.16156483 energy(sigma->0) = -394.16981923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.3364981E+01 (-0.8987446E-01) number of electron 674.0000009 magnetization 38.3262689 augmentation part 200.4912263 magnetization 25.5295043 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.773106 electrons x Angstroem Tr[quadrupol] -14400.593760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017486 eV added-field ion interaction 52.787028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77159E+00 rms(broyden)= 0.77158E+00 rms(prec ) = 0.92042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7249 2.2730 2.2730 1.0605 1.0605 0.7067 0.7067 0.6209 0.3763 0.3763 0.3641 0.1282 0.2880 0.2323 0.2251 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.42176820 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400149.31221112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.80555964 PAW double counting = 62127.55526144 -60505.08097707 entropy T*S EENTRO = -0.01469749 eigenvalues EBANDS = -2572.53928015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.53892735 eV energy without entropy = -397.52422986 energy(sigma->0) = -397.53402819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11961 total energy-change (2. order) :-0.3012788E+01 (-0.1162576E+00) number of electron 674.0000009 magnetization 35.4474727 augmentation part 200.4384175 magnetization 23.9704947 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.749358 electrons x Angstroem Tr[quadrupol] -14400.698143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016428 eV added-field ion interaction 46.693902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77926E+00 rms(broyden)= 0.77925E+00 rms(prec ) = 0.93879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7406 2.4484 2.4484 1.1973 1.1973 0.6799 0.6799 0.5699 0.5699 0.3750 0.3750 0.1282 0.3227 0.1826 0.2326 0.2326 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.32969994 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400156.34661830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.81260658 PAW double counting = 62102.51511965 -60480.05191790 entropy T*S EENTRO = -0.01582486 eigenvalues EBANDS = -2560.42042948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.55171518 eV energy without entropy = -400.53589032 energy(sigma->0) = -400.54644023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) :-0.2349274E+01 (-0.7387983E-01) number of electron 674.0000009 magnetization 29.4462947 augmentation part 200.3324272 magnetization 19.0748405 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.673315 electrons x Angstroem Tr[quadrupol] -14401.547831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013263 eV added-field ion interaction 39.946603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68111E+00 rms(broyden)= 0.68110E+00 rms(prec ) = 0.82112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 3.8238 2.4323 1.3886 1.3886 0.6816 0.6816 0.6830 0.6830 0.3777 0.3777 0.3919 0.1282 0.2910 0.2390 0.2243 0.1827 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.58556586 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400176.99846338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.05458165 PAW double counting = 62043.16497214 -60420.33644082 entropy T*S EENTRO = -0.01865850 eigenvalues EBANDS = -2533.97819543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.90098930 eV energy without entropy = -402.88233079 energy(sigma->0) = -402.89476979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13047 total energy-change (2. order) :-0.4411222E+01 (-0.2252873E+00) number of electron 674.0000009 magnetization 26.2774341 augmentation part 200.0840398 magnetization 18.3943684 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.415277 electrons x Angstroem Tr[quadrupol] -14403.888072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005045 eV added-field ion interaction 19.681544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66282E+00 rms(broyden)= 0.66280E+00 rms(prec ) = 0.79836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8477 4.4646 2.4991 1.4279 1.4279 0.6862 0.6862 0.6731 0.6731 0.4536 0.3773 0.3773 0.1282 0.2918 0.2610 0.2268 0.2268 0.1826 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.32872436 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400231.45862255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.75458434 PAW double counting = 61894.80987183 -60271.08454661 entropy T*S EENTRO = -0.02271366 eigenvalues EBANDS = -2461.26515861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.31221171 eV energy without entropy = -407.28949805 energy(sigma->0) = -407.30464049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.2046077E+01 (-0.5858386E-01) number of electron 674.0000009 magnetization 25.3214901 augmentation part 199.9735763 magnetization 18.9147801 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.231653 electrons x Angstroem Tr[quadrupol] -14405.516261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001570 eV added-field ion interaction 9.596589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64215E+00 rms(broyden)= 0.64215E+00 rms(prec ) = 0.77915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8038 4.4551 2.4939 1.4265 1.4265 0.6861 0.6861 0.6749 0.6749 0.4531 0.3774 0.3774 0.1282 0.2931 0.2618 0.2274 0.2274 0.1826 0.1950 0.0245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.24724447 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400263.51566975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09528101 PAW double counting = 61811.99025247 -60187.86857478 entropy T*S EENTRO = -0.02127233 eigenvalues EBANDS = -2419.91119853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35828826 eV energy without entropy = -409.33701593 energy(sigma->0) = -409.35119749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.4504553E+00 (-0.7116628E-02) number of electron 674.0000009 magnetization 24.4683321 augmentation part 199.9552306 magnetization 18.4910458 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.204401 electrons x Angstroem Tr[quadrupol] -14406.588855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001222 eV added-field ion interaction 16.395738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60070E+00 rms(broyden)= 0.60070E+00 rms(prec ) = 0.71831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7781 4.4644 2.4971 1.4280 1.4280 0.6858 0.6858 0.6747 0.6747 0.4467 0.3773 0.3773 0.1282 0.2936 0.2582 0.2274 0.2274 0.1826 0.1941 0.1557 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.04674129 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400273.99042787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69271069 PAW double counting = 61788.43298231 -60164.24738176 entropy T*S EENTRO = -0.02224461 eigenvalues EBANDS = -2416.34677278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80874354 eV energy without entropy = -409.78649892 energy(sigma->0) = -409.80132866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.4915139E+00 (-0.4684090E-02) number of electron 674.0000009 magnetization 22.5477308 augmentation part 199.9427429 magnetization 16.9911586 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.182260 electrons x Angstroem Tr[quadrupol] -14407.293453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000972 eV added-field ion interaction 18.426325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59283E+00 rms(broyden)= 0.59283E+00 rms(prec ) = 0.70002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7670 4.4842 2.5010 1.4309 1.4309 0.6852 0.6852 0.6766 0.6766 0.3450 0.3450 0.4418 0.3773 0.3773 0.2945 0.1282 0.2598 0.2279 0.2279 0.1826 0.1948 0.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.07757856 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400282.30268182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24243924 PAW double counting = 61771.66196476 -60147.47313713 entropy T*S EENTRO = -0.02143955 eigenvalues EBANDS = -2410.11063065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30025740 eV energy without entropy = -410.27881784 energy(sigma->0) = -410.29311088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) :-0.8550595E+00 (-0.1161713E-01) number of electron 674.0000009 magnetization 22.2474192 augmentation part 199.9250896 magnetization 17.6040140 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.017889 electrons x Angstroem Tr[quadrupol] -14407.791479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.007933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67117E+00 rms(broyden)= 0.67117E+00 rms(prec ) = 0.82328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 4.4993 2.5053 1.4332 1.4332 0.6852 0.6852 0.6765 0.6765 0.4959 0.4959 0.4481 0.3773 0.3773 0.1282 0.2933 0.2625 0.2275 0.2275 0.1826 0.1955 0.1610 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66014902 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400297.65907468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57069233 PAW double counting = 61737.64606678 -60113.47224228 entropy T*S EENTRO = -0.01445564 eigenvalues EBANDS = -2377.51210158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15531685 eV energy without entropy = -411.14086122 energy(sigma->0) = -411.15049831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10693 total energy-change (2. order) : 0.2987994E+00 (-0.7380423E-03) number of electron 674.0000009 magnetization 20.6920826 augmentation part 199.9220923 magnetization 16.1754728 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.018659 electrons x Angstroem Tr[quadrupol] -14407.954707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.605959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67881E+00 rms(broyden)= 0.67881E+00 rms(prec ) = 0.83826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8764 4.8668 2.5150 1.6849 1.6849 1.4301 1.4301 0.6879 0.6879 0.6536 0.6536 0.6526 0.3771 0.3771 0.3883 0.3883 0.1282 0.3000 0.2471 0.2361 0.2256 0.1827 0.1916 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04625649 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400300.30549864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89573587 PAW double counting = 61733.09182860 -60108.91405534 entropy T*S EENTRO = -0.01363827 eigenvalues EBANDS = -2373.28279535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85651743 eV energy without entropy = -410.84287916 energy(sigma->0) = -410.85197134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12502 total energy-change (2. order) :-0.1630623E+00 (-0.4876443E-02) number of electron 674.0000009 magnetization 22.0450513 augmentation part 199.8875019 magnetization 18.3496998 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.059066 electrons x Angstroem Tr[quadrupol] -14409.247675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -1.565735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58531E+00 rms(broyden)= 0.58530E+00 rms(prec ) = 0.66839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 4.9563 2.4895 1.4414 1.4414 1.1096 1.1096 0.7011 0.6863 0.6863 0.6702 0.6382 0.6382 0.3770 0.3770 0.3687 0.3687 0.1282 0.2991 0.2464 0.2360 0.2256 0.1827 0.1915 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08638812 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400318.58139536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.64226812 PAW double counting = 61709.25464388 -60085.00660856 entropy T*S EENTRO = -0.01113727 eigenvalues EBANDS = -2354.02938788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01957976 eV energy without entropy = -411.00844249 energy(sigma->0) = -411.01586734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) :-0.3403858E+00 (-0.2180045E-02) number of electron 674.0000009 magnetization 23.9667688 augmentation part 199.9076877 magnetization 19.5738113 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.037811 electrons x Angstroem Tr[quadrupol] -14408.286117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -0.663864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65300E+00 rms(broyden)= 0.65299E+00 rms(prec ) = 0.78375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8588 5.0174 2.4859 2.2163 1.4513 1.4513 1.0761 1.0761 0.6849 0.6849 0.7085 0.6240 0.6240 0.3769 0.3769 0.3781 0.3781 0.1282 0.2999 0.2485 0.2358 0.2255 0.1922 0.1826 0.1785 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98832004 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400306.68580215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.38084546 PAW double counting = 61729.30583413 -60105.12088896 entropy T*S EENTRO = -0.01379701 eigenvalues EBANDS = -2366.84012628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35996557 eV energy without entropy = -411.34616857 energy(sigma->0) = -411.35536657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12074 total energy-change (2. order) : 0.5021717E+00 (-0.3859831E-02) number of electron 674.0000009 magnetization 24.8800188 augmentation part 199.9172130 magnetization 19.5566671 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.003510 electrons x Angstroem Tr[quadrupol] -14407.336457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.051158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66374E+00 rms(broyden)= 0.66374E+00 rms(prec ) = 0.81078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 4.9788 3.8081 2.5236 1.4732 1.4732 1.1814 1.1814 0.6852 0.6852 0.7115 0.6228 0.6228 0.3768 0.3768 0.4041 0.4041 0.3026 0.1282 0.2597 0.2318 0.2318 0.2238 0.1906 0.1827 0.1681 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70338285 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400296.12305870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94938869 PAW double counting = 61749.95388918 -60125.78015126 entropy T*S EENTRO = -0.01791199 eigenvalues EBANDS = -2378.16898182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85779386 eV energy without entropy = -410.83988187 energy(sigma->0) = -410.85182320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) : 0.1322176E+00 (-0.7246354E-03) number of electron 674.0000009 magnetization 30.0813629 augmentation part 199.9135787 magnetization 24.2864460 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.019351 electrons x Angstroem Tr[quadrupol] -14407.228759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.224283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61696E+00 rms(broyden)= 0.61696E+00 rms(prec ) = 0.73932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 9.7177 5.3874 2.5649 1.5475 1.5475 1.2256 1.2256 0.6855 0.6855 0.7035 0.7035 0.6091 0.4998 0.4998 0.3768 0.3768 0.3386 0.3386 0.1282 0.2942 0.2437 0.2367 0.2255 0.1827 0.1914 0.1698 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87649746 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400296.73381154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07290600 PAW double counting = 61750.66123143 -60126.41763374 entropy T*S EENTRO = -0.02151107 eigenvalues EBANDS = -2377.78890401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72557628 eV energy without entropy = -410.70406521 energy(sigma->0) = -410.71840592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15509 total energy-change (2. order) : 0.4814890E+00 (-0.1794134E-01) number of electron 674.0000009 magnetization 33.0300086 augmentation part 199.9053689 magnetization 24.5302201 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.056984 electrons x Angstroem Tr[quadrupol] -14406.236914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 0.320424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54790E+00 rms(broyden)= 0.54789E+00 rms(prec ) = 0.63653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2054 11.6652 5.7649 2.4768 1.4830 1.4830 1.2821 1.2821 0.6845 0.6845 0.6987 0.6934 0.6934 0.6515 0.6515 0.3769 0.3769 0.3564 0.3564 0.1282 0.2973 0.2537 0.2398 0.2355 0.2257 0.1827 0.1914 0.1693 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97255448 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400291.68555034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91501530 PAW double counting = 61767.36373840 -60142.92870091 entropy T*S EENTRO = -0.01136661 eigenvalues EBANDS = -2383.49542682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24408732 eV energy without entropy = -410.23272070 energy(sigma->0) = -410.24029845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14869 total energy-change (2. order) :-0.3048884E+00 (-0.1020135E-01) number of electron 674.0000009 magnetization 32.7108839 augmentation part 199.9121243 magnetization 23.1320654 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.028316 electrons x Angstroem Tr[quadrupol] -14405.804064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.074736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61762E+00 rms(broyden)= 0.61762E+00 rms(prec ) = 0.71784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 10.2854 5.9349 2.4654 1.5048 1.5048 1.2060 1.2060 0.6847 0.6847 0.7005 0.7005 0.6934 0.6252 0.6252 0.3454 0.3768 0.3768 0.3537 0.3537 0.1282 0.2969 0.2561 0.2412 0.2362 0.2256 0.1827 0.1914 0.1694 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72693818 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400287.56473077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.03739939 PAW double counting = 61796.15720679 -60171.79299488 entropy T*S EENTRO = -0.01069496 eigenvalues EBANDS = -2387.72774865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54897571 eV energy without entropy = -410.53828075 energy(sigma->0) = -410.54541072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) :-0.1066074E+00 (-0.2029064E-03) number of electron 674.0000009 magnetization 16.2599924 augmentation part 199.9106420 magnetization 6.7616932 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.020660 electrons x Angstroem Tr[quadrupol] -14405.867131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.007111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61373E+00 rms(broyden)= 0.61373E+00 rms(prec ) = 0.71750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 8.1509 4.0772 4.0772 2.2894 1.5399 1.5399 1.0371 1.0371 0.6840 0.6840 0.7927 0.7927 0.7681 0.6110 0.6110 0.3768 0.3768 0.3933 0.3705 0.1282 0.3068 0.2903 0.2595 0.2441 0.2361 0.2255 0.1827 0.1914 0.1696 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64510148 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400288.48114093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91352542 PAW double counting = 61792.50727265 -60168.12977292 entropy T*S EENTRO = -0.01019902 eigenvalues EBANDS = -2386.72601899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65558311 eV energy without entropy = -410.64538409 energy(sigma->0) = -410.65218343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17890 total energy-change (2. order) :-0.1291460E+01 (-0.9119190E-01) number of electron 674.0000009 magnetization 5.5339541 augmentation part 199.8798993 magnetization 2.7562378 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.273685 electrons x Angstroem Tr[quadrupol] -14411.185981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002191 eV added-field ion interaction -0.722366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69051E+00 rms(broyden)= 0.69046E+00 rms(prec ) = 0.82193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 9.8847 4.7311 4.7311 2.2434 1.5294 1.5294 1.0344 1.0344 0.8747 0.8747 0.6841 0.6841 0.7490 0.5841 0.5841 0.4734 0.3768 0.3768 0.3662 0.1282 0.3139 0.2972 0.2740 0.2437 0.2365 0.2255 0.1827 0.1914 0.2056 0.1695 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92766799 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400348.65208271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.25280289 PAW double counting = 61659.26519335 -60035.15387023 entropy T*S EENTRO = -0.00081361 eigenvalues EBANDS = -2325.21158968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.94704281 eV energy without entropy = -411.94622921 energy(sigma->0) = -411.94677161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17644 total energy-change (2. order) :-0.7262352E+00 (-0.3817817E-01) number of electron 674.0000009 magnetization -1.7503785 augmentation part 199.8935175 magnetization -2.5049863 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.443114 electrons x Angstroem Tr[quadrupol] -14414.493107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005744 eV added-field ion interaction -5.135818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54204E+00 rms(broyden)= 0.54203E+00 rms(prec ) = 0.65084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 12.6575 4.5334 4.5334 2.1478 1.4955 1.4955 1.0842 1.0842 0.9059 0.9059 0.6842 0.6842 0.7469 0.5511 0.5511 0.5604 0.3768 0.3768 0.4395 0.3322 0.3322 0.1282 0.2906 0.2500 0.2420 0.2366 0.2255 0.1914 0.1827 0.1659 0.1698 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.51066332 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400385.32588025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49571502 PAW double counting = 61596.56336408 -59972.75006092 entropy T*S EENTRO = 0.00308604 eigenvalues EBANDS = -2283.79581446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67327798 eV energy without entropy = -412.67636403 energy(sigma->0) = -412.67430666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17031 total energy-change (2. order) : 0.2649951E-02 (-0.2353605E-01) number of electron 674.0000009 magnetization 2.2296377 augmentation part 199.9489966 magnetization 2.8347726 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.555500 electrons x Angstroem Tr[quadrupol] -14416.579220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009028 eV added-field ion interaction -9.753206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61880E+00 rms(broyden)= 0.61879E+00 rms(prec ) = 0.69642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 12.6977 4.0068 4.0068 2.0344 1.5104 1.5104 1.2552 1.2552 0.8877 0.8877 0.6839 0.6839 0.7285 0.6107 0.6107 0.5571 0.5571 0.3768 0.3768 0.3631 0.3631 0.1282 0.3290 0.2965 0.2572 0.2434 0.2361 0.2256 0.1914 0.1827 0.1660 0.1696 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.88999146 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400402.12978743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43100515 PAW double counting = 61594.75172122 -59971.47050889 entropy T*S EENTRO = 0.01178687 eigenvalues EBANDS = -2261.78048561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67062803 eV energy without entropy = -412.68241491 energy(sigma->0) = -412.67455699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15064 total energy-change (2. order) :-0.5753099E+00 (-0.6393023E-02) number of electron 674.0000009 magnetization 5.5714228 augmentation part 199.9626024 magnetization 5.7326918 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.537131 electrons x Angstroem Tr[quadrupol] -14415.770869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008440 eV added-field ion interaction -11.033287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44881E+00 rms(broyden)= 0.44880E+00 rms(prec ) = 0.55412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 13.6605 3.9727 3.9727 1.7732 1.6434 1.6434 1.4749 1.4749 1.0335 1.0335 0.6829 0.6829 0.7013 0.7013 0.5995 0.5995 0.5860 0.3768 0.3768 0.4524 0.3620 0.1282 0.3290 0.3060 0.2850 0.2472 0.2431 0.2359 0.2256 0.1914 0.1827 0.1659 0.1695 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61049775 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400388.26229409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74272736 PAW double counting = 61657.96307786 -60035.04375800 entropy T*S EENTRO = 0.00518280 eigenvalues EBANDS = -2273.88702077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.24593791 eV energy without entropy = -413.25112070 energy(sigma->0) = -413.24766551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16318 total energy-change (2. order) :-0.1136793E+01 (-0.1126761E-01) number of electron 674.0000009 magnetization 3.8730817 augmentation part 199.9925333 magnetization 3.2820343 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.523454 electrons x Angstroem Tr[quadrupol] -14415.609762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008016 eV added-field ion interaction -10.752346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36357E+00 rms(broyden)= 0.36357E+00 rms(prec ) = 0.42247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 15.1814 4.0990 4.0990 1.8497 1.8497 1.5676 1.3951 1.3951 1.1221 1.1221 0.6833 0.6833 0.7521 0.7521 0.5580 0.5580 0.5553 0.5553 0.3768 0.3768 0.3856 0.3450 0.3230 0.1282 0.2919 0.2550 0.2434 0.2362 0.2256 0.1827 0.1911 0.1911 0.1659 0.1697 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89186362 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400378.02006409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42900661 PAW double counting = 61716.49632420 -60094.11692208 entropy T*S EENTRO = 0.00136050 eigenvalues EBANDS = -2283.68994901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38273105 eV energy without entropy = -414.38409156 energy(sigma->0) = -414.38318455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15636 total energy-change (2. order) :-0.8315929E+00 (-0.6419077E-02) number of electron 674.0000009 magnetization 1.6122211 augmentation part 200.0129024 magnetization 1.3030567 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.548115 electrons x Angstroem Tr[quadrupol] -14416.741439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008789 eV added-field ion interaction -11.258923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21638E+00 rms(broyden)= 0.21637E+00 rms(prec ) = 0.24261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 16.5471 4.1081 4.1081 1.9576 1.9576 1.6178 1.2904 1.2904 1.1512 1.1512 0.8241 0.8241 0.6835 0.6835 0.5774 0.5774 0.5346 0.5346 0.4946 0.3768 0.3768 0.1282 0.3471 0.3300 0.2986 0.2986 0.2522 0.2427 0.2361 0.2256 0.1914 0.1827 0.1771 0.1695 0.1661 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38451301 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400385.60713603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47383240 PAW double counting = 61705.01677017 -60082.86337092 entropy T*S EENTRO = 0.00365212 eigenvalues EBANDS = -2275.24823385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21432391 eV energy without entropy = -415.21797603 energy(sigma->0) = -415.21554128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14982 total energy-change (2. order) :-0.7343672E+00 (-0.4040763E-02) number of electron 674.0000009 magnetization 2.0169783 augmentation part 200.0186684 magnetization 2.1128528 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.583761 electrons x Angstroem Tr[quadrupol] -14417.738687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009970 eV added-field ion interaction -11.991134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24900E+00 rms(broyden)= 0.24899E+00 rms(prec ) = 0.31783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 17.1485 4.1540 4.1540 2.0257 2.0257 1.6779 1.2640 1.2640 1.1581 1.1581 0.8526 0.8526 0.6831 0.6831 0.6018 0.6018 0.6114 0.4901 0.4901 0.3768 0.3768 0.3671 0.3671 0.1282 0.3164 0.3164 0.2839 0.2535 0.2432 0.2361 0.2256 0.1914 0.1827 0.1724 0.1695 0.1661 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65112231 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400393.50102240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73226709 PAW double counting = 61670.84390855 -60048.65860500 entropy T*S EENTRO = 0.00443534 eigenvalues EBANDS = -2266.64644615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94869106 eV energy without entropy = -415.95312640 energy(sigma->0) = -415.95016951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13798 total energy-change (2. order) :-0.4203885E+00 (-0.2999554E-02) number of electron 674.0000009 magnetization 2.6106963 augmentation part 200.0230456 magnetization 2.6150805 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.605007 electrons x Angstroem Tr[quadrupol] -14417.015546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010708 eV added-field ion interaction -32.283782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24584E+00 rms(broyden)= 0.24583E+00 rms(prec ) = 0.32119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 17.6499 4.2535 4.2535 2.1108 2.1108 1.6741 1.2744 1.2744 1.2596 1.2596 0.8729 0.8729 0.6823 0.6823 0.6879 0.6879 0.6267 0.5424 0.5424 0.5051 0.3768 0.3768 0.3699 0.3420 0.1282 0.3205 0.2906 0.2649 0.2256 0.2358 0.2465 0.2430 0.1914 0.1827 0.1732 0.1695 0.1661 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.35773547 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400389.20511155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29378562 PAW double counting = 61666.30075719 -60044.08931473 entropy T*S EENTRO = 0.00287311 eigenvalues EBANDS = -2250.65545387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36907957 eV energy without entropy = -416.37195267 energy(sigma->0) = -416.37003727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14021 total energy-change (2. order) :-0.2250539E+00 (-0.3403802E-02) number of electron 674.0000009 magnetization 1.8306383 augmentation part 200.0442318 magnetization 1.6831644 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.587693 electrons x Angstroem Tr[quadrupol] -14415.925131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010104 eV added-field ion interaction -41.880628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21259E+00 rms(broyden)= 0.21259E+00 rms(prec ) = 0.26861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 18.8287 4.1684 4.1684 2.3034 2.3034 1.5095 1.4351 1.4351 1.3143 1.3143 0.9190 0.9190 0.6831 0.6831 0.6993 0.6993 0.6026 0.6026 0.5582 0.5582 0.3768 0.3768 0.3633 0.3633 0.1282 0.3306 0.3065 0.2911 0.2547 0.2256 0.2357 0.2433 0.2410 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.76149361 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400372.25121455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99305170 PAW double counting = 61677.87580954 -60055.70411316 entropy T*S EENTRO = 0.00293413 eigenvalues EBANDS = -2257.89774397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59413351 eV energy without entropy = -416.59706765 energy(sigma->0) = -416.59511156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13827 total energy-change (2. order) :-0.1897097E+00 (-0.2479762E-02) number of electron 674.0000009 magnetization 0.9775675 augmentation part 200.0809392 magnetization 0.9095057 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.572345 electrons x Angstroem Tr[quadrupol] -14414.937954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009583 eV added-field ion interaction -44.202229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12757E+00 rms(broyden)= 0.12756E+00 rms(prec ) = 0.14453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 19.9316 3.9898 3.9898 2.4033 2.4033 1.5123 1.5123 1.3088 1.3088 1.4371 0.9229 0.9229 0.6833 0.6833 0.7080 0.7080 0.6254 0.6254 0.5530 0.5258 0.5258 0.3768 0.3768 0.3882 0.3492 0.1282 0.3274 0.3018 0.2877 0.2531 0.2432 0.2366 0.2256 0.2314 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.44041276 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400345.47341135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65654365 PAW double counting = 61694.62788451 -60072.59683785 entropy T*S EENTRO = 0.00209576 eigenvalues EBANDS = -2282.06617993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78384325 eV energy without entropy = -416.78593900 energy(sigma->0) = -416.78454183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.2772978E+00 (-0.6988220E-03) number of electron 674.0000009 magnetization 0.7562203 augmentation part 200.1045079 magnetization 0.8398103 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.545469 electrons x Angstroem Tr[quadrupol] -14414.619770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008705 eV added-field ion interaction -42.126609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11352E+00 rms(broyden)= 0.11352E+00 rms(prec ) = 0.13051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 20.5314 3.8819 3.8819 2.4100 2.4100 1.5995 1.5995 1.2796 1.2796 1.4568 0.9782 0.9782 0.6830 0.6830 0.7924 0.7924 0.6607 0.6607 0.5356 0.5356 0.5514 0.3768 0.3768 0.4451 0.3656 0.3542 0.1282 0.3160 0.2902 0.2820 0.2523 0.2427 0.2256 0.2365 0.2320 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.51691172 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400331.03711186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29720280 PAW double counting = 61698.42406021 -60076.48193062 entropy T*S EENTRO = 0.00198806 eigenvalues EBANDS = -2298.40791050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06114101 eV energy without entropy = -417.06312907 energy(sigma->0) = -417.06180370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) :-0.7012355E-01 (-0.5258203E-03) number of electron 674.0000009 magnetization 0.8148917 augmentation part 200.1292406 magnetization 0.9251414 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.501269 electrons x Angstroem Tr[quadrupol] -14414.000161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007351 eV added-field ion interaction -38.712973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98957E-01 rms(broyden)= 0.98956E-01 rms(prec ) = 0.11608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 20.8185 3.8301 3.8301 2.4313 2.4313 1.6530 1.6035 1.6035 1.2588 1.2588 1.0535 1.0535 0.9463 0.9463 0.6829 0.6829 0.6795 0.6795 0.5816 0.5816 0.5442 0.5442 0.3768 0.3768 0.3897 0.3550 0.1282 0.3335 0.3116 0.2915 0.2747 0.2517 0.2429 0.2363 0.2256 0.2307 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.93190156 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400311.29624636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13711900 PAW double counting = 61705.32738252 -60083.45809151 entropy T*S EENTRO = 0.00195634 eigenvalues EBANDS = -2321.40093529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13126456 eV energy without entropy = -417.13322089 energy(sigma->0) = -417.13191667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11819 total energy-change (2. order) :-0.9399424E-01 (-0.6484053E-03) number of electron 674.0000009 magnetization 0.8196539 augmentation part 200.1486016 magnetization 0.8854463 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.446641 electrons x Angstroem Tr[quadrupol] -14413.112074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005836 eV added-field ion interaction -33.161459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78267E-01 rms(broyden)= 0.78266E-01 rms(prec ) = 0.89477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 21.0708 3.7978 3.7978 2.4498 2.4498 2.0703 1.6135 1.6135 1.2598 1.2598 1.0244 1.0244 1.0560 1.0560 0.6830 0.6830 0.7045 0.7045 0.5981 0.5981 0.5459 0.5459 0.3768 0.3768 0.4345 0.3772 0.3519 0.1282 0.3264 0.3092 0.2913 0.2722 0.2516 0.2429 0.2363 0.2256 0.2306 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.48493049 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400285.44454072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95659904 PAW double counting = 61712.18795335 -60090.33937358 entropy T*S EENTRO = 0.00197675 eigenvalues EBANDS = -2352.69845332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22525879 eV energy without entropy = -417.22723554 energy(sigma->0) = -417.22591771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12009 total energy-change (2. order) :-0.8913052E-01 (-0.6986782E-03) number of electron 674.0000009 magnetization 0.7863493 augmentation part 200.1670944 magnetization 0.8106180 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.389935 electrons x Angstroem Tr[quadrupol] -14412.465159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004448 eV added-field ion interaction -19.643888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57629E-01 rms(broyden)= 0.57626E-01 rms(prec ) = 0.63262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 21.3180 3.7680 3.7680 3.4271 2.2752 2.2752 1.7153 1.7153 1.2621 1.2621 1.0173 1.0173 1.0679 1.0679 0.6830 0.6830 0.7133 0.7133 0.6704 0.6704 0.5393 0.5393 0.5658 0.3768 0.3768 0.3993 0.3546 0.3465 0.1282 0.3140 0.2924 0.2924 0.2664 0.2513 0.2428 0.2363 0.2256 0.2305 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00388947 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400256.43906188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77851461 PAW double counting = 61717.48495028 -60095.64181312 entropy T*S EENTRO = 0.00151742 eigenvalues EBANDS = -2395.12803528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31438931 eV energy without entropy = -417.31590673 energy(sigma->0) = -417.31489512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12719 total energy-change (2. order) :-0.6100763E-01 (-0.1180805E-02) number of electron 674.0000009 magnetization 0.4993103 augmentation part 200.1932361 magnetization 0.4678354 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.296704 electrons x Angstroem Tr[quadrupol] -14410.939930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002575 eV added-field ion interaction -11.406145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43013E-01 rms(broyden)= 0.43009E-01 rms(prec ) = 0.45735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 21.7060 3.7532 3.7532 3.4185 2.3392 1.6978 1.6978 1.2398 1.2398 0.9601 0.9601 0.8892 0.7401 0.7401 0.7510 0.6861 0.5417 0.5417 0.4549 0.4549 0.4696 0.4204 0.3739 0.1302 0.3119 0.3119 0.3193 0.1626 0.1663 0.1709 0.1729 0.1831 0.1921 0.2887 0.2818 0.2532 0.2555 0.2408 0.2273 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.24350539 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400215.64566010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59988924 PAW double counting = 61725.10646082 -60103.29695276 entropy T*S EENTRO = 0.00142000 eigenvalues EBANDS = -2444.00970873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37539695 eV energy without entropy = -417.37681694 energy(sigma->0) = -417.37587028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.6807022E-01 (-0.2149033E-03) number of electron 674.0000009 magnetization 0.3051677 augmentation part 200.1998161 magnetization 0.3194283 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.281327 electrons x Angstroem Tr[quadrupol] -14410.601080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002315 eV added-field ion interaction -11.654390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38781E-01 rms(broyden)= 0.38780E-01 rms(prec ) = 0.40114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 21.7233 3.7421 3.7421 3.5186 2.3596 1.5981 1.5981 1.2363 1.2363 1.5886 0.9501 0.9501 0.7386 0.7386 0.7217 0.7217 0.5534 0.5534 0.5270 0.5270 0.4637 0.4212 0.3964 0.1189 0.3552 0.3118 0.3118 0.1626 0.1662 0.1705 0.1729 0.1834 0.1918 0.3079 0.2765 0.2880 0.2528 0.2273 0.2312 0.2456 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.99551994 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400208.14907071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50941655 PAW double counting = 61726.78590697 -60105.02795971 entropy T*S EENTRO = 0.00152531 eigenvalues EBANDS = -2451.18445471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44346717 eV energy without entropy = -417.44499248 energy(sigma->0) = -417.44397560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.6074756E-01 (-0.2634520E-03) number of electron 674.0000009 magnetization 0.3525479 augmentation part 200.2044626 magnetization 0.3870029 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.240025 electrons x Angstroem Tr[quadrupol] -14409.826743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001685 eV added-field ion interaction -9.943390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36768E-01 rms(broyden)= 0.36767E-01 rms(prec ) = 0.42456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 21.6198 3.7280 3.7280 3.5740 2.3938 2.3938 1.5082 1.5082 1.2206 1.2206 0.9369 0.9369 0.7505 0.7505 0.7803 0.7803 0.5508 0.5508 0.5873 0.5873 0.5279 0.4733 0.1141 0.4040 0.3666 0.3490 0.3061 0.3061 0.1626 0.1662 0.1704 0.1730 0.1834 0.1917 0.3044 0.2884 0.2739 0.2273 0.2520 0.2312 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70714967 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400192.96463874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41940908 PAW double counting = 61731.01257680 -60109.29403643 entropy T*S EENTRO = 0.00169776 eigenvalues EBANDS = -2468.01202206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50421473 eV energy without entropy = -417.50591249 energy(sigma->0) = -417.50478065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.2350433E-01 (-0.2315089E-03) number of electron 674.0000009 magnetization 0.3216072 augmentation part 200.2005251 magnetization 0.3325516 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.211403 electrons x Angstroem Tr[quadrupol] -14409.243986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001307 eV added-field ion interaction -8.757697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36770E-01 rms(broyden)= 0.36770E-01 rms(prec ) = 0.48517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 21.5499 4.3050 3.7259 3.7259 2.6192 2.6192 1.6055 1.6055 1.2094 1.2094 0.9638 0.9638 0.8411 0.8411 0.7227 0.7227 0.7596 0.5543 0.5543 0.5840 0.5840 0.4878 0.1149 0.4118 0.3848 0.3848 0.3313 0.3066 0.3066 0.1626 0.1662 0.1703 0.1730 0.1835 0.1916 0.3023 0.2875 0.2725 0.2271 0.2520 0.2314 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89322061 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400182.52138141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38540276 PAW double counting = 61737.23960439 -60115.53425335 entropy T*S EENTRO = 0.00150198 eigenvalues EBANDS = -2479.61746323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52771905 eV energy without entropy = -417.52922103 energy(sigma->0) = -417.52821971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11797 total energy-change (2. order) :-0.4156612E-01 (-0.3215388E-03) number of electron 674.0000009 magnetization 0.0868247 augmentation part 200.1949909 magnetization 0.0875800 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.186152 electrons x Angstroem Tr[quadrupol] -14408.601740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction -7.156213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33579E-01 rms(broyden)= 0.33579E-01 rms(prec ) = 0.44919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 21.5651 6.5042 3.7269 3.7269 2.8136 2.1674 1.6259 1.6259 1.2132 1.2132 1.2837 0.9736 0.9736 0.7331 0.7331 0.7261 0.7261 0.6682 0.6682 0.5554 0.5554 0.5222 0.4405 0.3925 0.3925 0.1225 0.3508 0.3252 0.3031 0.3031 0.1626 0.1663 0.1702 0.1729 0.1837 0.1916 0.2974 0.2889 0.2732 0.2521 0.2272 0.2316 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49499839 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400170.21740883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33597201 PAW double counting = 61744.80246119 -60123.10214420 entropy T*S EENTRO = 0.00127232 eigenvalues EBANDS = -2493.51008524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56928517 eV energy without entropy = -417.57055749 energy(sigma->0) = -417.56970928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.6903066E-01 (-0.2144168E-03) number of electron 674.0000009 magnetization 0.0549950 augmentation part 200.1976812 magnetization 0.0850672 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.174765 electrons x Angstroem Tr[quadrupol] -14408.116108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000894 eV added-field ion interaction -6.197025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20868E-01 rms(broyden)= 0.20867E-01 rms(prec ) = 0.26081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 15.4192 4.5770 3.8796 3.8796 2.5184 2.1285 1.1054 1.1054 1.3654 1.1973 1.1973 0.8326 0.8326 0.7134 0.7134 0.6874 0.6384 0.5477 0.5477 0.0652 0.5156 0.5093 0.3898 0.3753 0.3510 0.1624 0.1665 0.1694 0.1726 0.1916 0.2131 0.3145 0.3052 0.2934 0.2824 0.2712 0.2552 0.2328 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45430693 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400159.84718193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25653998 PAW double counting = 61745.87532617 -60124.17176254 entropy T*S EENTRO = 0.00134146 eigenvalues EBANDS = -2504.83253509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63831583 eV energy without entropy = -417.63965729 energy(sigma->0) = -417.63876298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) :-0.1344195E-01 (-0.4905772E-04) number of electron 674.0000009 magnetization 0.0379081 augmentation part 200.2021798 magnetization 0.0633587 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.181092 electrons x Angstroem Tr[quadrupol] -14408.101117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000959 eV added-field ion interaction -6.421403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15911E-01 rms(broyden)= 0.15911E-01 rms(prec ) = 0.17492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 16.3070 5.2200 3.8774 3.8774 2.5292 1.9464 1.9464 1.1370 1.1370 1.1735 1.1735 0.8257 0.8257 0.7682 0.7682 0.6674 0.6674 0.5477 0.5477 0.5950 0.5360 0.0650 0.3943 0.3746 0.3687 0.3306 0.1624 0.1665 0.1694 0.1726 0.1915 0.2114 0.3124 0.3001 0.2926 0.2831 0.2712 0.2328 0.2512 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22986267 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400159.13506681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23667037 PAW double counting = 61741.10759052 -60119.38818732 entropy T*S EENTRO = 0.00140653 eigenvalues EBANDS = -2505.32968293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65175777 eV energy without entropy = -417.65316430 energy(sigma->0) = -417.65222662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) :-0.5530363E-01 (-0.8214848E-04) number of electron 674.0000009 magnetization -0.0024540 augmentation part 200.1998237 magnetization 0.0118858 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.179474 electrons x Angstroem Tr[quadrupol] -14407.813614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000942 eV added-field ion interaction -6.364017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12566E-01 rms(broyden)= 0.12565E-01 rms(prec ) = 0.15218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 17.4021 5.6446 3.8277 3.8277 2.5324 2.0373 2.0373 1.1774 1.1774 1.2087 1.2087 0.8500 0.8500 0.7901 0.7901 0.7090 0.7090 0.5547 0.5547 0.6170 0.5354 0.0665 0.4407 0.3747 0.3747 0.3642 0.1624 0.1665 0.1696 0.1726 0.3200 0.1914 0.2113 0.3008 0.3008 0.2813 0.2328 0.2414 0.2414 0.2544 0.2694 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28726630 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400154.69686310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18340100 PAW double counting = 61743.23317918 -60121.51424496 entropy T*S EENTRO = 0.00119751 eigenvalues EBANDS = -2509.82664652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70706140 eV energy without entropy = -417.70825891 energy(sigma->0) = -417.70746057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.4452726E-01 (-0.3049285E-04) number of electron 674.0000009 magnetization -0.1312179 augmentation part 200.1984479 magnetization -0.1168204 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.183542 electrons x Angstroem Tr[quadrupol] -14407.690899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000986 eV added-field ion interaction -6.508260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18434E-01 rms(broyden)= 0.18433E-01 rms(prec ) = 0.25864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 18.8834 5.8728 3.6382 3.6382 2.5189 2.1113 2.1113 1.2476 1.2476 1.2914 1.2914 1.0900 0.8792 0.7980 0.7327 0.7327 0.6493 0.6493 0.5609 0.5609 0.5397 0.0686 0.4370 0.3982 0.3982 0.3736 0.3344 0.3188 0.1624 0.1665 0.1696 0.1725 0.1914 0.2112 0.3019 0.2921 0.2839 0.2703 0.2661 0.2328 0.2499 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.14297979 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400153.16923448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14229511 PAW double counting = 61743.59688669 -60121.88007534 entropy T*S EENTRO = 0.00115597 eigenvalues EBANDS = -2511.21124560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75158867 eV energy without entropy = -417.75274464 energy(sigma->0) = -417.75197399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.3800449E-01 (-0.1603579E-04) number of electron 674.0000009 magnetization -0.1554007 augmentation part 200.1989878 magnetization -0.1185112 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.190157 electrons x Angstroem Tr[quadrupol] -14407.657567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001058 eV added-field ion interaction -6.742825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21510E-01 rms(broyden)= 0.21510E-01 rms(prec ) = 0.29854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 19.3518 5.9226 3.5943 3.5943 2.5273 2.1327 2.1327 1.2507 1.2507 1.2905 1.2905 1.2500 0.8951 0.7453 0.7453 0.7989 0.6459 0.6459 0.5669 0.5669 0.0662 0.5411 0.5023 0.5023 0.3913 0.3682 0.3732 0.1624 0.1665 0.1697 0.1726 0.3235 0.3235 0.2119 0.1914 0.2978 0.2978 0.2830 0.2715 0.2326 0.2512 0.2512 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.90834222 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400153.00449992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10725400 PAW double counting = 61742.62252679 -60120.91253529 entropy T*S EENTRO = 0.00118798 eigenvalues EBANDS = -2511.13751812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78959316 eV energy without entropy = -417.79078113 energy(sigma->0) = -417.78998915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8176 total energy-change (2. order) :-0.7775862E-02 (-0.4462417E-05) number of electron 674.0000009 magnetization -0.0954160 augmentation part 200.1991082 magnetization -0.0528294 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.191904 electrons x Angstroem Tr[quadrupol] -14407.341436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001077 eV added-field ion interaction -13.103041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17512E-01 rms(broyden)= 0.17512E-01 rms(prec ) = 0.23609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 14.3616 5.8332 2.9946 2.9946 2.3047 2.3047 1.4745 1.4745 1.2042 1.2042 1.2407 0.7427 0.7427 0.7924 0.7493 0.6741 0.5621 0.5621 0.0704 0.4938 0.4608 0.4608 0.3802 0.3802 0.1624 0.1665 0.1691 0.1726 0.1931 0.3466 0.3273 0.3027 0.2927 0.2927 0.2692 0.2320 0.2430 0.2434 0.2527 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.54810664 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400153.78357071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10116282 PAW double counting = 61742.37632673 -60120.66870740 entropy T*S EENTRO = 0.00126833 eigenvalues EBANDS = -2503.99760463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79736902 eV energy without entropy = -417.79863735 energy(sigma->0) = -417.79779180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8156 total energy-change (2. order) :-0.4614749E-02 (-0.4368647E-05) number of electron 674.0000009 magnetization -0.0383459 augmentation part 200.1984688 magnetization -0.0068215 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.198843 electrons x Angstroem Tr[quadrupol] -14407.188629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001157 eV added-field ion interaction -17.136439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15645E-01 rms(broyden)= 0.15645E-01 rms(prec ) = 0.21814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 14.4051 6.7899 3.0952 3.0952 2.3977 2.3977 1.5031 1.5031 1.1557 1.1557 1.2820 0.7597 0.7597 0.8147 0.7766 0.7766 0.5686 0.5686 0.4896 0.4896 0.0746 0.4720 0.3789 0.3789 0.3871 0.1624 0.1665 0.1689 0.1726 0.1929 0.3433 0.3182 0.2949 0.2904 0.2864 0.2696 0.2314 0.2527 0.2507 0.2429 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.51462975 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400154.89121175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09828137 PAW double counting = 61742.40867968 -60120.69934334 entropy T*S EENTRO = 0.00124392 eigenvalues EBANDS = -2498.85991260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80198377 eV energy without entropy = -417.80322769 energy(sigma->0) = -417.80239841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) :-0.7446702E-02 (-0.8641151E-05) number of electron 674.0000009 magnetization 0.0273354 augmentation part 200.1974259 magnetization 0.0443889 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.203697 electrons x Angstroem Tr[quadrupol] -14407.518210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001214 eV added-field ion interaction -12.084980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70891E-02 rms(broyden)= 0.70886E-02 rms(prec ) = 0.95040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 14.2954 7.7319 3.0944 3.0944 2.3977 2.3977 1.5677 1.5677 1.4913 1.1603 1.1603 0.8714 0.8714 0.7891 0.7365 0.7365 0.6039 0.6039 0.6031 0.5380 0.0728 0.4379 0.4379 0.3805 0.3805 0.1624 0.1665 0.1687 0.1728 0.1928 0.3410 0.3168 0.2184 0.2946 0.2946 0.2758 0.2758 0.2726 0.2503 0.2434 0.2434 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.56603138 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400156.27821177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09393202 PAW double counting = 61742.33304000 -60120.62092605 entropy T*S EENTRO = 0.00128514 eigenvalues EBANDS = -2502.53023039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80943047 eV energy without entropy = -417.81071561 energy(sigma->0) = -417.80985885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.4522155E-02 (-0.1105976E-04) number of electron 674.0000009 magnetization -0.0021305 augmentation part 200.1971416 magnetization -0.0035831 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.206077 electrons x Angstroem Tr[quadrupol] -14407.686140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001242 eV added-field ion interaction -9.151918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36397E-02 rms(broyden)= 0.36392E-02 rms(prec ) = 0.45002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 14.4262 8.5756 3.1420 3.1420 2.4173 2.4173 1.8208 1.2084 1.2084 1.5890 1.4785 0.9350 0.9350 0.7524 0.7524 0.7523 0.6895 0.6089 0.6089 0.5755 0.0598 0.4939 0.4276 0.4276 0.3775 0.3775 0.1624 0.1665 0.1688 0.1728 0.1927 0.3361 0.2065 0.3148 0.3026 0.2941 0.2901 0.2713 0.2342 0.2502 0.2437 0.2437 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.49906472 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400156.68482448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09120225 PAW double counting = 61742.21691252 -60120.49914298 entropy T*S EENTRO = 0.00129880 eigenvalues EBANDS = -2505.06411265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81395262 eV energy without entropy = -417.81525142 energy(sigma->0) = -417.81438556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8343 total energy-change (2. order) :-0.1816664E-02 (-0.5126501E-05) number of electron 674.0000009 magnetization 0.0081390 augmentation part 200.1972972 magnetization 0.0089672 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.207675 electrons x Angstroem Tr[quadrupol] -14407.804899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction -7.363990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22398E-02 rms(broyden)= 0.22394E-02 rms(prec ) = 0.23955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 14.7511 8.9578 3.2788 3.2788 2.4198 2.4198 2.0498 1.6132 1.1913 1.1913 1.2733 0.9723 0.9723 0.8756 0.8756 0.7364 0.7364 0.6034 0.6034 0.5772 0.5772 0.0515 0.4465 0.4465 0.3866 0.3717 0.3717 0.3402 0.1623 0.1668 0.1728 0.1687 0.1904 0.1990 0.3136 0.3011 0.2939 0.2816 0.2712 0.2342 0.2520 0.2434 0.2434 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28697391 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400157.22586708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09047373 PAW double counting = 61741.81320568 -60120.09659245 entropy T*S EENTRO = 0.00128113 eigenvalues EBANDS = -2506.31089340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81576929 eV energy without entropy = -417.81705042 energy(sigma->0) = -417.81619633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7839 total energy-change (2. order) :-0.1325365E-02 (-0.3657214E-05) number of electron 674.0000009 magnetization -0.0061485 augmentation part 200.1973991 magnetization -0.0082010 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.209649 electrons x Angstroem Tr[quadrupol] -14407.890407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction -6.182987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18985E-02 rms(broyden)= 0.18982E-02 rms(prec ) = 0.22752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 9.8990 7.2183 2.8438 2.8438 2.3728 2.3728 1.5413 1.5413 1.5794 1.1868 1.1868 0.9447 0.8329 0.8329 0.7042 0.5825 0.5825 0.6107 0.6107 0.0611 0.5164 0.4623 0.4182 0.3798 0.1620 0.1666 0.1775 0.1728 0.2010 0.3357 0.3101 0.3101 0.2938 0.2809 0.2809 0.2699 0.2541 0.2364 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.46795287 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400157.85064658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09003341 PAW double counting = 61741.92715029 -60120.21355025 entropy T*S EENTRO = 0.00129002 eigenvalues EBANDS = -2506.86497360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81709465 eV energy without entropy = -417.81838467 energy(sigma->0) = -417.81752466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.4705187E-03 (-0.1028808E-05) number of electron 674.0000009 magnetization 0.0099431 augmentation part 200.1974216 magnetization 0.0107508 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.211502 electrons x Angstroem Tr[quadrupol] -14407.973061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001309 eV added-field ion interaction -4.975547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14025E-02 rms(broyden)= 0.14021E-02 rms(prec ) = 0.16643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 10.0388 7.2458 2.8586 2.8586 2.3895 2.3895 1.6572 1.6572 1.1845 1.1845 1.4665 1.2203 0.7972 0.7972 0.7384 0.6005 0.6005 0.6536 0.6137 0.0646 0.5388 0.4715 0.4715 0.3827 0.3696 0.1621 0.1666 0.1774 0.1729 0.1996 0.3273 0.2962 0.2962 0.3014 0.2946 0.2717 0.2596 0.2363 0.2521 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.67537005 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400158.30197123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09022996 PAW double counting = 61741.79880545 -60120.08653168 entropy T*S EENTRO = 0.00128080 eigenvalues EBANDS = -2507.62039773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81756517 eV energy without entropy = -417.81884597 energy(sigma->0) = -417.81799210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6964 total energy-change (2. order) :-0.7586665E-03 (-0.1271665E-05) number of electron 674.0000009 magnetization 0.0207694 augmentation part 200.1971978 magnetization 0.0186257 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.213738 electrons x Angstroem Tr[quadrupol] -14407.672543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001336 eV added-field ion interaction -11.405295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85330E-03 rms(broyden)= 0.85284E-03 rms(prec ) = 0.91874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 10.1164 7.3429 2.8420 2.8420 2.4597 2.4597 1.7881 1.7881 1.2022 1.2022 1.5357 1.2744 0.8496 0.8496 0.7836 0.7155 0.6009 0.6009 0.6138 0.5776 0.0687 0.5080 0.4568 0.4007 0.3851 0.1621 0.1666 0.1778 0.1727 0.3562 0.1974 0.3298 0.2952 0.2952 0.2962 0.2962 0.2718 0.2597 0.2362 0.2518 0.2430 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.24559367 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400158.89971921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09092563 PAW double counting = 61741.93189028 -60120.22066062 entropy T*S EENTRO = 0.00128903 eigenvalues EBANDS = -2500.59329180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81832384 eV energy without entropy = -417.81961286 energy(sigma->0) = -417.81875351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6783 total energy-change (2. order) :-0.6343278E-03 (-0.9599794E-06) number of electron 674.0000009 magnetization 0.0137448 augmentation part 200.1969626 magnetization 0.0091905 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.215577 electrons x Angstroem Tr[quadrupol] -14407.555581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001360 eV added-field ion interaction -14.076213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12607E-02 rms(broyden)= 0.12604E-02 rms(prec ) = 0.13534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 10.1402 7.4194 2.8459 2.8459 3.1619 2.3639 1.9245 1.9245 1.6210 1.2133 1.2133 1.0943 1.0943 0.7736 0.7736 0.7450 0.5938 0.5938 0.6892 0.6276 0.0709 0.5182 0.4580 0.4580 0.3845 0.3727 0.1619 0.1666 0.1780 0.1728 0.1973 0.3302 0.3067 0.3067 0.2906 0.2906 0.2920 0.2719 0.2598 0.2362 0.2508 0.2435 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.57465254 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400159.33726255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09178368 PAW double counting = 61741.94968811 -60120.23854830 entropy T*S EENTRO = 0.00128458 eigenvalues EBANDS = -2497.48620542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81895817 eV energy without entropy = -417.82024275 energy(sigma->0) = -417.81938636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4737 total energy-change (2. order) :-0.2698807E-03 (-0.2921715E-06) number of electron 674.0000009 magnetization 0.0039482 augmentation part 200.1969304 magnetization 0.0009128 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.216698 electrons x Angstroem Tr[quadrupol] -14407.537577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -14.795932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79466E-03 rms(broyden)= 0.79421E-03 rms(prec ) = 0.88617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 10.4085 7.1990 3.4659 2.8478 2.8478 2.1894 2.0047 2.0047 1.2152 1.2152 1.5705 1.5159 1.0020 0.8154 0.8154 0.7951 0.6049 0.6049 0.7118 0.6161 0.5739 0.0700 0.4715 0.4715 0.4085 0.3818 0.1620 0.1663 0.1779 0.1727 0.3581 0.1973 0.3299 0.2974 0.2974 0.3032 0.2936 0.2722 0.2596 0.2596 0.2356 0.2518 0.2399 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.85492002 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400159.72585542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09254175 PAW double counting = 61741.79729161 -60120.08645053 entropy T*S EENTRO = 0.00129077 eigenvalues EBANDS = -2496.37861545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81922805 eV energy without entropy = -417.82051882 energy(sigma->0) = -417.81965830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5400 total energy-change (2. order) :-0.2406064E-03 (-0.2226326E-06) number of electron 674.0000009 magnetization 0.0004386 augmentation part 200.1971126 magnetization -0.0005969 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.216870 electrons x Angstroem Tr[quadrupol] -14407.578464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001376 eV added-field ion interaction -14.160654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48154E-03 rms(broyden)= 0.48075E-03 rms(prec ) = 0.64470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0996 9.5859 6.4826 3.5960 2.2235 2.0155 2.0155 1.1455 1.1455 1.6129 1.4419 1.0269 0.8835 0.8835 0.7849 0.7849 0.7125 0.6144 0.6144 0.0617 0.5533 0.4882 0.4404 0.4218 0.3736 0.1621 0.3543 0.1742 0.1894 0.2019 0.3297 0.3107 0.3025 0.2846 0.2750 0.2333 0.2404 0.2468 0.2537 0.2592 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.49019513 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400159.91472861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09240835 PAW double counting = 61741.62817110 -60119.91758604 entropy T*S EENTRO = 0.00129669 eigenvalues EBANDS = -2496.82487447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81946865 eV energy without entropy = -417.82076534 energy(sigma->0) = -417.81990088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3609 total energy-change (2. order) :-0.1051178E-03 (-0.6942394E-07) number of electron 674.0000009 magnetization -0.0008843 augmentation part 200.1970962 magnetization -0.0010389 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.216996 electrons x Angstroem Tr[quadrupol] -14407.579911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction -14.168856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30580E-03 rms(broyden)= 0.30465E-03 rms(prec ) = 0.37856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1013 9.5984 6.4882 3.9256 2.3307 1.9623 1.9623 1.6691 1.6691 1.1440 1.1440 1.0863 0.8926 0.8926 0.8538 0.7719 0.7371 0.6140 0.6140 0.5563 0.0633 0.4824 0.4824 0.4229 0.3767 0.3546 0.3546 0.1621 0.1742 0.1893 0.1968 0.3273 0.3115 0.2957 0.2845 0.2750 0.2322 0.2404 0.2461 0.2526 0.2592 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.48199237 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400159.98454499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09244610 PAW double counting = 61741.58026633 -60119.86959029 entropy T*S EENTRO = 0.00129058 eigenvalues EBANDS = -2496.74708306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81957377 eV energy without entropy = -417.82086435 energy(sigma->0) = -417.82000396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3682 total energy-change (2. order) :-0.1256028E-03 (-0.9421526E-07) number of electron 674.0000009 magnetization 0.0017497 augmentation part 200.1971056 magnetization 0.0018912 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.217015 electrons x Angstroem Tr[quadrupol] -14407.615362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction -13.522599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26638E-03 rms(broyden)= 0.26506E-03 rms(prec ) = 0.34823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1098 9.6003 6.7293 3.7761 2.7118 1.9942 1.9942 1.9197 1.6411 1.1515 1.1515 1.1502 0.9763 0.8900 0.8900 0.7848 0.7413 0.6244 0.6244 0.5979 0.5653 0.0636 0.4848 0.4591 0.4207 0.3756 0.3564 0.1619 0.1742 0.1849 0.1901 0.3275 0.2120 0.3109 0.3015 0.2820 0.2379 0.2750 0.2464 0.2464 0.2674 0.2625 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12824872 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400160.07748633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09241687 PAW double counting = 61741.53631715 -60119.82554661 entropy T*S EENTRO = 0.00129722 eigenvalues EBANDS = -2497.30059559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81969937 eV energy without entropy = -417.82099660 energy(sigma->0) = -417.82013178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3404 total energy-change (2. order) :-0.6592186E-04 (-0.7978264E-07) number of electron 674.0000009 magnetization 0.0024197 augmentation part 200.1970999 magnetization 0.0019102 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.216974 electrons x Angstroem Tr[quadrupol] -14407.614795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -13.520058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17728E-03 rms(broyden)= 0.17529E-03 rms(prec ) = 0.19549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 9.6890 6.9615 4.0446 2.9268 2.1078 1.9237 1.9237 1.6325 1.1570 1.1570 1.1404 1.0806 0.8738 0.8738 0.7779 0.7779 0.6933 0.6318 0.6318 0.0626 0.5415 0.4886 0.4536 0.4214 0.4214 0.3759 0.3541 0.1620 0.1743 0.1752 0.1886 0.2005 0.3254 0.3107 0.2998 0.2824 0.2353 0.2751 0.2700 0.2585 0.2463 0.2463 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.13079015 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400160.09876752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09236287 PAW double counting = 61741.54192852 -60119.83095630 entropy T*S EENTRO = 0.00129129 eigenvalues EBANDS = -2497.28206351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81976529 eV energy without entropy = -417.82105658 energy(sigma->0) = -417.82019572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3481 total energy-change (2. order) :-0.2229293E-04 (-0.7300798E-07) number of electron 674.0000009 magnetization 0.0004818 augmentation part 200.1970810 magnetization -0.0001571 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216941 electrons x Angstroem Tr[quadrupol] -14407.649583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -12.870746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15598E-03 rms(broyden)= 0.15373E-03 rms(prec ) = 0.17292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 9.9194 6.5997 4.2610 2.9211 2.0741 1.9043 1.9043 1.2517 1.2517 1.6098 1.3958 1.1888 0.8604 0.8604 0.8111 0.8111 0.7124 0.6449 0.6449 0.5506 0.5506 0.0642 0.4890 0.4549 0.4215 0.3740 0.1620 0.1743 0.1754 0.1877 0.1970 0.3566 0.3337 0.3300 0.3114 0.2998 0.2830 0.2745 0.2349 0.2639 0.2585 0.2465 0.2465 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.78010276 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400160.18038810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09250407 PAW double counting = 61741.53240800 -60119.82136802 entropy T*S EENTRO = 0.00129353 eigenvalues EBANDS = -2497.84998903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81978759 eV energy without entropy = -417.82108112 energy(sigma->0) = -417.82021876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) :-0.5418144E-05 (-0.1604571E-07) number of electron 674.0000009 magnetization 0.0004818 augmentation part 200.1970810 magnetization -0.0001571 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216946 electrons x Angstroem Tr[quadrupol] -14407.651081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -12.871034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.77981450 Ewald energy TEWEN = 350221.67501588 -Hartree energ DENC = -400160.22856558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09253551 PAW double counting = 61741.51575442 -60119.80478366 entropy T*S EENTRO = 0.00129179 eigenvalues EBANDS = -2497.80148918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81979301 eV energy without entropy = -417.82108479 energy(sigma->0) = -417.82022360 -------------------------------------------------------------------------------------------------------- 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 -73.7871 2 -73.7805 3 -73.7921 4 -73.7722 5 -73.7948 6 -73.7650 7 -73.7835 8 -73.7921 9 -73.7613 10 -73.7804 11 -73.7756 12 -73.7782 13 -73.7668 14 -73.7663 15 -73.7842 16 -73.7775 17 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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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 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) -37.62164 E6 (eV) : -19.8868 E8 (eV) : -17.7349 % 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 385946.82014385163.82686************ -294.06749 106.14664 157.67758 Hartree396166.59831395533.30576************ -155.48153 95.39562 166.28049 E(xc) -2990.01531 -2990.50741 -3009.98688 -0.53293 0.03750 -0.14691 Local ************************800232.71926 426.51427 -197.23076 -325.09258 n-local 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0.609E+01 -.230E+01 -.334E-04 -.198E-03 0.969E-03 ----------------------------------------------------------------------------------------------- -.354E+02 0.702E+01 0.798E+01 0.156E-12 0.341E-12 0.819E-11 0.354E+02 -.702E+01 -.795E+01 -.461E-03 -.180E-03 -.326E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04145 6.38349 29.04971 0.003348 -0.001499 0.010656 9.65715 8.78142 29.04568 0.000823 -0.000868 0.016192 8.27307 6.38426 29.04881 -0.003242 -0.003297 -0.003160 6.88529 8.78474 29.04108 -0.000825 -0.002381 0.008066 12.42931 3.98142 0.00792 0.001845 -0.001837 0.011617 11.04336 1.58345 29.04914 0.001077 -0.002299 0.011133 9.65839 3.98097 29.04529 -0.000166 -0.002510 0.010425 2.72914 1.58397 0.01052 -0.000238 -0.001961 0.010391 15.19845 8.78503 29.04117 0.002816 -0.001005 0.009926 13.81223 6.38228 29.05214 0.001262 0.000917 0.006780 12.42817 8.78230 29.04468 0.001006 -0.002363 0.011699 5.49826 6.38378 29.04709 0.002422 -0.002426 -0.000438 8.27240 1.57956 29.04755 0.000688 -0.000713 0.009410 6.88496 3.98014 29.04628 0.001371 0.000179 0.006178 5.49789 1.58001 0.00567 0.003848 -0.002119 0.010486 4.11117 3.98032 0.00779 0.003248 -0.001171 0.012114 12.42911 7.17854 2.29387 0.001687 0.004428 0.010638 11.04659 4.78034 2.29572 0.000250 0.004880 0.002353 9.65963 7.17982 2.29821 0.001152 0.006242 -0.009823 13.82004 4.77774 2.31326 0.004566 0.007514 0.002272 11.04293 9.57969 2.29540 0.000241 0.002704 0.009867 4.11774 2.38524 2.32197 0.002666 0.002450 -0.003750 8.27642 9.58341 2.29189 0.000486 0.002629 0.010008 12.44475 2.38694 2.31339 -0.004913 0.000819 0.002747 8.27350 4.77829 2.28464 0.005690 0.006758 -0.005641 6.88754 7.18301 2.28416 0.003934 0.005805 -0.006626 5.50002 4.77910 2.29431 -0.003597 0.006051 0.001996 15.20013 7.17824 2.28584 0.004119 0.006234 0.005969 9.66231 2.38092 2.29411 0.001674 0.000852 -0.005848 13.81490 9.58355 2.29249 0.004164 0.003628 -0.002529 6.88058 2.38159 2.29452 0.007091 0.002328 0.000904 16.59073 9.58869 2.28528 -0.000862 0.001296 0.003816 5.49192 3.18404 4.57243 0.005263 0.008825 -0.027262 4.11667 5.58090 4.56352 -0.000997 0.004636 -0.023785 2.74700 3.18812 4.61163 0.000108 0.005831 -0.024724 12.42778 5.57694 4.56195 0.002195 0.004337 -0.015182 6.88635 0.78102 4.55731 0.005412 0.007104 -0.024306 11.04711 7.97866 4.55625 0.000914 0.009807 -0.021831 4.11326 0.77465 4.56644 0.000305 0.009223 -0.016361 13.81959 7.98575 4.54459 0.002655 0.005346 -0.017588 9.66131 5.57223 4.55460 0.003976 0.014095 -0.034994 8.27707 3.17076 4.53804 -0.004525 0.016485 -0.016591 6.89432 5.58811 4.53154 -0.004384 -0.002529 -0.014581 11.05490 3.17342 4.55642 -0.004513 0.009656 -0.022624 8.27160 7.98571 4.54771 0.005793 0.008541 -0.030124 1.34928 0.78634 4.55895 -0.005462 0.001697 -0.021385 5.50005 7.99539 4.53025 0.001152 -0.001669 -0.016987 9.66342 0.78238 4.55599 0.000153 0.006219 -0.025788 6.88459 3.97760 6.78108 -0.013305 0.012061 0.011253 5.49725 1.56000 6.85909 0.001063 0.011988 -0.004338 4.08304 3.99384 6.92392 0.011343 -0.004342 -0.013335 8.27498 1.56904 6.86181 -0.002512 0.025678 -0.012833 5.51078 6.41289 6.80748 -0.000633 0.004946 0.014440 15.20303 8.78579 6.85278 -0.003825 0.008091 -0.011769 13.80004 6.40228 6.84136 -0.002320 0.004205 0.003688 12.42890 8.77869 6.85714 0.003704 0.015057 -0.006097 2.72417 1.56442 6.87906 -0.010375 0.000031 -0.009797 12.40973 3.97989 6.87464 -0.008373 0.010323 -0.008664 11.04492 1.57494 6.86365 -0.011688 0.013022 -0.009337 9.66985 3.97529 6.84806 -0.017325 0.017066 -0.007935 9.65946 8.77557 6.86120 -0.002290 0.006657 -0.012049 8.28809 6.38973 6.84676 -0.010570 0.004571 -0.018426 6.89125 8.78257 6.85011 -0.006225 0.002059 -0.011504 11.04215 6.37932 6.86238 -0.008522 0.014763 -0.012461 7.81156 3.52915 9.18781 -0.272513 0.226910 -0.003979 7.65758 5.07329 9.10967 0.130090 0.282560 -0.066706 5.32048 4.39960 9.30918 0.032696 -0.025088 0.078693 4.18264 5.46710 9.24668 -0.022878 -0.225884 -0.027115 7.15061 4.25857 9.31107 0.179472 -0.653530 0.193988 4.33756 4.49441 9.26389 -0.061484 0.003256 -0.103194 8.77152 4.27332 11.74356 0.078797 0.022719 0.119216 6.61541 5.50256 11.97174 -0.123781 0.296517 0.098322 7.35019 4.26182 12.02534 0.085781 -0.220507 0.016222 ----------------------------------------------------------------------------------- total drift: 0.000026 0.000210 -0.003301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4414294274 eV energy without entropy= -455.4427212146 energy(sigma->0) = -455.44186002 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.790 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.204 7.791 5 0.376 0.214 7.201 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.214 7.202 7.791 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.374 0.213 7.204 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.214 7.201 7.791 17 0.365 0.272 7.197 7.834 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.196 7.834 20 0.365 0.272 7.197 7.834 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.272 7.197 7.835 24 0.365 0.272 7.199 7.835 25 0.365 0.273 7.197 7.835 26 0.366 0.274 7.196 7.836 27 0.365 0.273 7.198 7.836 28 0.364 0.272 7.199 7.835 29 0.365 0.273 7.196 7.834 30 0.365 0.272 7.196 7.832 31 0.364 0.272 7.200 7.836 32 0.365 0.272 7.195 7.832 33 0.366 0.275 7.193 7.835 34 0.365 0.272 7.199 7.836 35 0.365 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.197 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.837 49 0.368 0.228 7.208 7.803 50 0.374 0.212 7.211 7.796 51 0.352 0.223 7.187 7.762 52 0.375 0.214 7.208 7.798 53 0.377 0.217 7.216 7.811 54 0.376 0.216 7.201 7.793 55 0.378 0.217 7.209 7.804 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 0.377 0.217 7.207 7.802 61 0.377 0.217 7.199 7.792 62 0.379 0.218 7.210 7.807 63 0.377 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.142 0.615 0.341 2.099 66 1.159 0.639 0.353 2.151 67 1.153 0.668 0.345 2.166 68 1.162 0.618 0.344 2.124 69 0.148 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.624 0.000 0.779 73 0.521 0.698 0.113 1.332 -------------------------------------------------- tot 29.41 21.37 462.32 513.10 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 0.000 -0.000 -0.000 -0.000 34 0.000 -0.000 -0.000 -0.000 35 0.000 -0.000 -0.000 -0.000 36 0.000 -0.000 -0.000 -0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 -0.000 43 0.000 -0.000 -0.000 -0.000 44 0.000 -0.000 -0.000 -0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 -0.000 -0.000 -0.000 -0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 -0.000 -0.000 54 0.000 -0.000 0.000 0.000 55 -0.000 -0.000 -0.000 -0.000 56 -0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 -0.000 -0.000 -0.000 -0.000 59 -0.000 -0.000 0.000 -0.000 60 -0.000 -0.000 -0.000 -0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 -0.000 -0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 0.000 0.000 0.000 69 -0.000 -0.000 -0.000 -0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 0.000 0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6790.871 User time (sec): 5376.045 System time (sec): 1414.825 Elapsed time (sec): 6804.281 Maximum memory used (kb): 222188. Average memory used (kb): N/A Minor page faults: 596185 Major page faults: 10 Voluntary context switches: 4041