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 2024.09.18 20:32:57 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 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.80 19 2.80 26 2.80 4 0.161 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.911 0.163 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 2 2.77 10 2.77 15 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.161 0.663 0.001- 9 2.77 10 2.77 16 2.77 14 2.77 3 2.77 4 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 3 2.77 12 2.77 16 2.77 13 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 14 2.77 16 2.77 13 2.77 2 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 5 2.77 8 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 10 2.79 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77 25 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.76 21 2.77 23 2.77 17 2.77 41 2.77 25 2.77 18 2.77 26 2.77 3 2.80 1 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.76 36 2.76 28 2.77 27 2.77 24 2.77 22 2.77 35 2.77 17 2.77 18 2.77 16 2.80 10 2.80 5 2.80 21 0.494 0.996 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.247 0.080- 39 2.76 35 2.77 33 2.77 31 2.77 24 2.77 27 2.77 20 2.77 21 2.77 23 2.77 16 2.80 15 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.247 0.080- 46 2.76 44 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.80 25 0.494 0.496 0.080- 41 2.76 43 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 29 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 22 2.77 33 2.77 31 2.77 26 2.77 25 2.77 16 2.80 12 2.80 14 2.80 28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 29 2.77 32 2.77 21 2.77 31 2.78 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 42 2.76 33 2.76 37 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.328 0.329 0.158- 31 2.76 22 2.77 35 2.77 43 2.77 27 2.77 34 2.77 37 2.77 42 2.77 39 2.78 49 2.79 51 2.79 50 2.80 34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77 36 2.78 53 2.79 55 2.79 51 2.80 35 0.079 0.329 0.158- 22 2.77 33 2.77 34 2.77 24 2.77 39 2.77 20 2.77 51 2.77 36 2.77 46 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 55 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 30 2.76 31 2.76 48 2.77 21 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 36 2.78 55 2.78 54 2.80 56 2.80 41 0.578 0.578 0.158- 25 2.76 18 2.77 42 2.77 44 2.77 43 2.77 36 2.77 19 2.77 38 2.78 45 2.78 64 2.79 62 2.80 60 2.82 42 0.579 0.329 0.158- 29 2.76 31 2.76 48 2.77 25 2.77 41 2.77 44 2.77 37 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.83 43 0.329 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 42 2.77 47 2.77 34 2.77 45 2.77 53 2.78 49 2.81 62 2.81 44 0.828 0.329 0.158- 24 2.76 29 2.76 42 2.77 41 2.77 48 2.77 36 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.078 0.079 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 26 2.76 28 2.77 34 2.77 32 2.77 53 2.77 45 2.77 43 2.77 40 2.77 46 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 30 2.76 32 2.76 42 2.77 37 2.77 29 2.77 44 2.77 46 2.77 40 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 42 2.79 62 2.79 33 2.79 51 2.81 43 2.81 53 2.81 50 0.412 0.160 0.236- 56 2.76 61 2.77 57 2.78 52 2.78 49 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.77 50 2.78 55 2.79 33 2.79 53 2.80 34 2.80 49 2.81 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.78 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.66 63 2.76 47 2.77 54 2.77 43 2.78 62 2.78 34 2.79 51 2.80 55 2.80 49 2.81 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.75 56 2.75 36 2.77 54 2.78 58 2.78 40 2.78 51 2.79 34 2.79 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80 37 2.80 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 54 2.77 58 2.77 57 2.77 60 2.77 52 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 64 2.77 62 2.77 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.77 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.27 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80 43 2.81 45 2.81 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 47 2.79 45 2.80 46 2.80 64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.81 65 0.565 0.359 0.321- 69 1.59 66 2.07 66 0.447 0.572 0.309- 69 0.97 65 2.07 62 2.27 67 0.253 0.495 0.325- 70 0.98 68 1.53 68 0.116 0.632 0.324- 70 0.98 67 1.53 53 2.66 69 0.429 0.508 0.327- 66 0.97 65 1.59 70 0.157 0.535 0.314- 68 0.98 67 0.98 71 0.607 0.365 0.376- 72 0.314 0.497 0.393- 73 0.455 0.481 0.391- 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661113470 0.663070090 0.001056100 0.411156770 0.912981310 0.000944720 0.411203090 0.662997810 0.001132020 0.161141410 0.913079990 0.001044260 0.911220350 0.412899570 0.001113250 0.911165100 0.162987100 0.001083600 0.661206320 0.412989890 0.001041180 0.161048170 0.163047310 0.001042910 0.911160620 0.913045290 0.001185080 0.911106430 0.663029660 0.001111390 0.661121830 0.912984830 0.001075060 0.161133020 0.663004920 0.001140010 0.661247580 0.162904020 0.001079020 0.411192250 0.412984180 0.001139010 0.411186340 0.163003370 0.001124680 0.161149730 0.412980380 0.001101700 0.744582000 0.746091720 0.079997050 0.744616900 0.496196630 0.079979880 0.494524840 0.746278950 0.080092240 0.994878680 0.496198350 0.080130980 0.494461350 0.996161130 0.080006470 0.244542060 0.246511370 0.080145700 0.244647590 0.996307740 0.079872060 0.994891320 0.246520390 0.080211670 0.494233310 0.496380260 0.080085720 0.244555530 0.745992810 0.080120500 0.244398330 0.496233270 0.080209890 0.994873000 0.745721950 0.080110520 0.744598810 0.246224770 0.079995760 0.744563700 0.996156700 0.080057340 0.494123650 0.246382770 0.080109340 0.994874300 0.995707700 0.080162440 0.328212840 0.329216490 0.157883780 0.078173760 0.578963670 0.157550840 0.078726190 0.329152850 0.157969290 0.828018010 0.578650520 0.157422370 0.578435930 0.079249900 0.157604660 0.578183580 0.828847450 0.157521070 0.328247580 0.078771680 0.157478050 0.828029520 0.829286520 0.157395460 0.578388960 0.578348890 0.157696440 0.578566170 0.328798850 0.157503400 0.328507850 0.578645200 0.157798900 0.828084610 0.328869540 0.157617540 0.328014030 0.829162050 0.157452270 0.077847100 0.079082900 0.157434300 0.078422550 0.828511550 0.157811390 0.827873430 0.079279480 0.157649980 0.414607330 0.409583980 0.236630350 0.412435450 0.160303450 0.236440910 0.160899100 0.410998000 0.236508160 0.662061840 0.161678150 0.237608630 0.161706800 0.663140850 0.235894290 0.910944030 0.912347990 0.236589470 0.909326550 0.662703100 0.235751070 0.661512420 0.911667950 0.236525690 0.162008870 0.160486490 0.236485880 0.911054730 0.411354880 0.236544520 0.911974490 0.161347760 0.236590880 0.662270950 0.410902480 0.237586860 0.412092570 0.911062780 0.236589810 0.412867670 0.661915230 0.237016700 0.162212120 0.911960630 0.236541980 0.661655860 0.661364060 0.236655460 0.564642250 0.359394870 0.321324400 0.447152470 0.571678310 0.309012570 0.253455470 0.494678930 0.325231540 0.115822900 0.632132930 0.323759570 0.429018270 0.508352500 0.326679020 0.157312230 0.534749440 0.314309510 0.606667890 0.364606460 0.375582140 0.313525590 0.497322460 0.392678600 0.455286380 0.480692010 0.390752060 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.66111347 0.66307009 0.00105610 0.41115677 0.91298131 0.00094472 0.41120309 0.66299781 0.00113202 0.16114141 0.91307999 0.00104426 0.91122035 0.41289957 0.00111325 0.91116510 0.16298710 0.00108360 0.66120632 0.41298989 0.00104118 0.16104817 0.16304731 0.00104291 0.91116062 0.91304529 0.00118508 0.91110643 0.66302966 0.00111139 0.66112183 0.91298483 0.00107506 0.16113302 0.66300492 0.00114001 0.66124758 0.16290402 0.00107902 0.41119225 0.41298418 0.00113901 0.41118634 0.16300337 0.00112468 0.16114973 0.41298038 0.00110170 0.74458200 0.74609172 0.07999705 0.74461690 0.49619663 0.07997988 0.49452484 0.74627895 0.08009224 0.99487868 0.49619835 0.08013098 0.49446135 0.99616113 0.08000647 0.24454206 0.24651137 0.08014570 0.24464759 0.99630774 0.07987206 0.99489132 0.24652039 0.08021167 0.49423331 0.49638026 0.08008572 0.24455553 0.74599281 0.08012050 0.24439833 0.49623327 0.08020989 0.99487300 0.74572195 0.08011052 0.74459881 0.24622477 0.07999576 0.74456370 0.99615670 0.08005734 0.49412365 0.24638277 0.08010934 0.99487430 0.99570770 0.08016244 0.32821284 0.32921649 0.15788378 0.07817376 0.57896367 0.15755084 0.07872619 0.32915285 0.15796929 0.82801801 0.57865052 0.15742237 0.57843593 0.07924990 0.15760466 0.57818358 0.82884745 0.15752107 0.32824758 0.07877168 0.15747805 0.82802952 0.82928652 0.15739546 0.57838896 0.57834889 0.15769644 0.57856617 0.32879885 0.15750340 0.32850785 0.57864520 0.15779890 0.82808461 0.32886954 0.15761754 0.32801403 0.82916205 0.15745227 0.07784710 0.07908290 0.15743430 0.07842255 0.82851155 0.15781139 0.82787343 0.07927948 0.15764998 0.41460733 0.40958398 0.23663035 0.41243545 0.16030345 0.23644091 0.16089910 0.41099800 0.23650816 0.66206184 0.16167815 0.23760863 0.16170680 0.66314085 0.23589429 0.91094403 0.91234799 0.23658947 0.90932655 0.66270310 0.23575107 0.66151242 0.91166795 0.23652569 0.16200887 0.16048649 0.23648588 0.91105473 0.41135488 0.23654452 0.91197449 0.16134776 0.23659088 0.66227095 0.41090248 0.23758686 0.41209257 0.91106278 0.23658981 0.41286767 0.66191523 0.23701670 0.16221212 0.91196063 0.23654198 0.66165586 0.66136406 0.23665546 0.56464225 0.35939487 0.32132440 0.44715247 0.57167831 0.30901257 0.25345547 0.49467893 0.32523154 0.11582290 0.63213293 0.32375957 0.42901827 0.50835250 0.32667902 0.15731223 0.53474944 0.31430951 0.60666789 0.36460646 0.37558214 0.31352559 0.49732246 0.39267860 0.45528638 0.48069201 0.39075206 position of ions in cartesian coordinates (Angst): 11.00539372 6.36649163 0.03068225 9.61951917 8.76602332 0.02744639 8.23426187 6.36579763 0.03288791 6.84817113 8.76697080 0.03033827 12.39149588 3.96447027 0.03234260 11.00550623 1.56492658 0.03148119 9.62011624 3.96533748 0.03024879 2.68936930 1.56550469 0.03029905 15.16336607 8.76663762 0.03442943 13.77681631 6.36610344 0.03228856 12.39087608 8.76605711 0.03123309 5.46179965 6.36586590 0.03312004 8.23423536 1.56412888 0.03134813 6.84820382 3.96528265 0.03309099 5.46238237 1.56508280 0.03267467 4.07598657 3.96524617 0.03200704 12.39102708 7.16362684 2.32410724 11.00613326 4.76425002 2.32360841 9.61970648 7.16542453 2.32687274 13.78076990 4.76426654 2.32799823 11.00421175 9.56467739 2.32438091 4.07773641 2.36688790 2.32842588 8.23536453 9.56608507 2.32047598 12.39683294 2.36697451 2.33034247 8.23117361 4.76601315 2.32668332 6.84673576 7.16267715 2.32769376 5.46046357 4.76460182 2.33029076 15.16392834 7.16007648 2.32740382 9.62022638 2.36413610 2.32406976 13.77704671 9.56463486 2.32585881 6.84410942 2.36565314 2.32736954 16.54972606 9.56032377 2.32891222 5.46385754 3.16098413 4.58690460 4.07616031 5.55894077 4.57723189 2.69747144 3.16037308 4.58938887 12.38787191 5.55593405 4.57349952 6.85237858 0.76092080 4.57879549 11.00493677 7.95820899 4.57636700 4.07591461 0.75632916 4.57511716 13.77738746 7.96242474 4.57271772 9.61858775 5.55303794 4.58146192 8.23718448 3.15697414 4.57585364 6.84982368 5.55588297 4.58443863 11.00396211 3.15765287 4.57916968 8.23307619 7.96122964 4.57436819 1.30147498 0.75931735 4.57384612 5.46227462 7.95498384 4.58480149 9.61803095 0.76120482 4.58011214 6.86721763 3.93263551 6.87468238 5.46126425 1.53915942 6.86917869 4.06221864 3.94621227 6.87113246 8.23646743 1.55235865 6.90310377 5.46891461 6.36717104 6.85329806 15.15709931 8.75994247 6.87349471 13.75527270 6.36296796 6.84913717 12.38790645 8.75341304 6.87164175 2.68582470 1.54091688 6.87048518 12.38109675 3.94963887 6.87218881 11.00539226 1.54918640 6.87353568 9.62034823 3.94529514 6.90247130 9.61925901 8.74760248 6.87350459 8.24671567 6.35540320 6.88590678 6.85383687 8.75622322 6.87211502 11.00194985 6.35011112 6.87541188 8.25241887 3.45074294 9.33524880 8.12660401 5.48899013 8.97756044 5.55226276 4.74967777 9.44876064 4.78831361 6.06944736 9.40599636 7.57450855 4.88096505 9.49081342 4.70846120 5.13441623 9.13144932 8.74724308 3.50078221 10.91156700 6.23290839 4.77505972 11.40826040 7.71240591 4.61538185 11.35228977 -------------------------------------------------------------------------------------------------------- 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 4626 (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 : 8992 total energy-change (2. order) : 0.4224852E+04 (-0.2538073E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14429.803632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009653 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194504 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404747.04389962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48253825 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00175358 eigenvalues EBANDS = 2482.41065207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.85185913 eV energy without entropy = 4224.85361271 energy(sigma->0) = 4224.85244366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4326253E+04 (-0.3921495E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14429.803632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009653 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194504 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404747.04389962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48253825 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00037681 eigenvalues EBANDS = -1843.84444040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.40110295 eV energy without entropy = -101.40147976 energy(sigma->0) = -101.40122855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3229920E+03 (-0.3019700E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14429.803632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009653 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194504 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404747.04389962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48253825 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01182398 eigenvalues EBANDS = -2166.84792471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.39314009 eV energy without entropy = -424.40496406 energy(sigma->0) = -424.39708141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8626409E+01 (-0.8507783E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14429.803632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009653 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194504 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404747.04389962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48253825 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01202953 eigenvalues EBANDS = -2175.47453890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.01954872 eV energy without entropy = -433.03157826 energy(sigma->0) = -433.02355857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2961692E+00 (-0.2953876E+00) number of electron 674.0000009 magnetization 69.8711704 augmentation part 188.2654979 magnetization 53.6419203 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14429.803632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98114E+01 rms(broyden)= 0.98110E+01 rms(prec ) = 0.98901E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194504 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404747.04389962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48253825 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01204361 eigenvalues EBANDS = -2175.77072217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31571791 eV energy without entropy = -433.32776153 energy(sigma->0) = -433.31973245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9674 total energy-change (2. order) : 0.4376176E+02 (-0.1068321E+02) number of electron 674.0000009 magnetization 67.5344390 augmentation part 199.9760496 magnetization 51.7993815 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.931361 electrons x Angstroem Tr[quadrupol] -14416.420348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025377 eV added-field ion interaction 4.950624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76160E+01 rms(broyden)= 0.76151E+01 rms(prec ) = 0.83344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8054 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57753914 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -403898.70361622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70790362 PAW double counting = 51918.31929703 -50210.17387553 entropy T*S EENTRO = 0.00311635 eigenvalues EBANDS = -2899.77477259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.55395493 eV energy without entropy = -389.55707128 energy(sigma->0) = -389.55499371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.4390849E+03 (-0.4392567E+02) number of electron 674.0000008 magnetization 66.1541566 augmentation part 181.1740916 magnetization 45.6276289 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -6.982032 electrons x Angstroem Tr[quadrupol] -14428.666268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.426173 eV added-field ion interaction -287.094924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15407E+02 rms(broyden)= 0.15406E+02 rms(prec ) = 0.20840E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5371 0.9509 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1065.13119545 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404747.68149920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.73978812 PAW double counting = 55059.58516435 -53377.17964028 entropy T*S EENTRO = -0.00127632 eigenvalues EBANDS = -2162.72300206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -828.63881668 eV energy without entropy = -828.63754036 energy(sigma->0) = -828.63839124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9963 total energy-change (2. order) : 0.3441845E+03 (-0.1002431E+02) number of electron 674.0000009 magnetization 62.7987634 augmentation part 194.4773050 magnetization 51.0471403 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.995235 electrons x Angstroem Tr[quadrupol] -14434.863134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028977 eV added-field ion interaction 40.923160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87937E+01 rms(broyden)= 0.87934E+01 rms(prec ) = 0.99316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5984 1.3284 0.3204 0.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.54647481 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404595.54123421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.59572499 PAW double counting = 56801.03924620 -55140.97634073 entropy T*S EENTRO = 0.00407196 eigenvalues EBANDS = -2276.61267791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.45428163 eV energy without entropy = -484.45835359 energy(sigma->0) = -484.45563895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) : 0.6199184E+02 (-0.7395349E+01) number of electron 674.0000009 magnetization 59.6661304 augmentation part 199.7831066 magnetization 49.8194591 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.922228 electrons x Angstroem Tr[quadrupol] -14410.284723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024882 eV added-field ion interaction -37.921174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62724E+01 rms(broyden)= 0.62722E+01 rms(prec ) = 0.86816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 1.7542 0.6747 0.3163 0.1155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.70623689 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -403845.51209575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.52003367 PAW double counting = 59976.66498558 -58352.34348760 entropy T*S EENTRO = -0.01400340 eigenvalues EBANDS = -2855.97456346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.46244081 eV energy without entropy = -422.44843741 energy(sigma->0) = -422.45777301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.5935303E+02 (-0.3135488E+01) number of electron 674.0000009 magnetization 57.3725374 augmentation part 200.5027304 magnetization 41.6655263 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.405517 electrons x Angstroem Tr[quadrupol] -14439.815595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057794 eV added-field ion interaction -41.019400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22986E+01 rms(broyden)= 0.22981E+01 rms(prec ) = 0.25442E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7266 1.9550 0.6246 0.6246 0.3122 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.57509916 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404482.47040990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.03213189 PAW double counting = 60894.31429413 -59268.24968508 entropy T*S EENTRO = -0.01855312 eigenvalues EBANDS = -2163.78273935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10940900 eV energy without entropy = -363.09085588 energy(sigma->0) = -363.10322463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.3828171E+01 (-0.1246191E+01) number of electron 674.0000009 magnetization 56.2230412 augmentation part 201.1410327 magnetization 41.0429409 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.441330 electrons x Angstroem Tr[quadrupol] -14436.542287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005698 eV added-field ion interaction -16.830324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21782E+01 rms(broyden)= 0.21779E+01 rms(prec ) = 0.23474E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.0927 0.5702 0.5702 0.5580 0.3037 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.81627047 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404403.79115271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08121927 PAW double counting = 61579.53053146 -59960.07888357 entropy T*S EENTRO = -0.00120470 eigenvalues EBANDS = -2259.98481301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.93757952 eV energy without entropy = -366.93637481 energy(sigma->0) = -366.93717795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) :-0.1059909E+01 (-0.3770006E+00) number of electron 674.0000009 magnetization 54.6745708 augmentation part 201.0992659 magnetization 37.4487615 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.132551 electrons x Angstroem Tr[quadrupol] -14435.780447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction 5.450377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17755E+01 rms(broyden)= 0.17754E+01 rms(prec ) = 0.21659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 2.1390 0.6549 0.6549 0.6205 0.1165 0.3064 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10215599 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404381.15757648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.65665735 PAW double counting = 61753.80313160 -60135.53677011 entropy T*S EENTRO = 0.00317729 eigenvalues EBANDS = -2304.35871731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.99748842 eV energy without entropy = -368.00066570 energy(sigma->0) = -367.99854751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.3160214E+01 (-0.2696975E+00) number of electron 674.0000009 magnetization 53.0022068 augmentation part 200.9171446 magnetization 37.4480418 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.435286 electrons x Angstroem Tr[quadrupol] -14429.936899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005543 eV added-field ion interaction 12.703632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14062E+01 rms(broyden)= 0.14061E+01 rms(prec ) = 0.15089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 2.0377 0.8473 0.8473 0.5626 0.5626 0.1165 0.2783 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.35038182 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404287.43403548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.06446745 PAW double counting = 61853.02825242 -60235.54311212 entropy T*S EENTRO = -0.00680330 eigenvalues EBANDS = -2405.10730696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.15770291 eV energy without entropy = -371.15089961 energy(sigma->0) = -371.15543514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.4560258E+01 (-0.2234919E+00) number of electron 674.0000009 magnetization 51.7674383 augmentation part 200.7339214 magnetization 35.6639004 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.483250 electrons x Angstroem Tr[quadrupol] -14426.203598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006832 eV added-field ion interaction 12.661611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13169E+01 rms(broyden)= 0.13168E+01 rms(prec ) = 0.14567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6632 1.8667 1.0012 1.0012 0.6060 0.6060 0.1165 0.2706 0.2706 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.30707139 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404224.73682221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.94358740 PAW double counting = 61702.61393322 -60082.89433302 entropy T*S EENTRO = -0.00198242 eigenvalues EBANDS = -2471.43986901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.71796137 eV energy without entropy = -375.71597895 energy(sigma->0) = -375.71730056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.3414233E+01 (-0.1132867E+00) number of electron 674.0000009 magnetization 49.2415726 augmentation part 200.5217998 magnetization 33.2521106 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.431365 electrons x Angstroem Tr[quadrupol] -14426.329046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005444 eV added-field ion interaction 21.598467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10369E+01 rms(broyden)= 0.10368E+01 rms(prec ) = 0.11719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 1.6725 1.6725 1.0711 0.5642 0.5642 0.5075 0.1165 0.3201 0.3201 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.24531555 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404231.45258576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.59378030 PAW double counting = 61548.16259166 -59926.01957229 entropy T*S EENTRO = -0.00079909 eigenvalues EBANDS = -2477.15137779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.13219415 eV energy without entropy = -379.13139506 energy(sigma->0) = -379.13192779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.6899450E+01 (-0.2173976E+00) number of electron 674.0000009 magnetization 47.1870816 augmentation part 200.2961219 magnetization 32.1541258 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.618699 electrons x Angstroem Tr[quadrupol] -14425.418241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011199 eV added-field ion interaction 21.748413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10492E+01 rms(broyden)= 0.10492E+01 rms(prec ) = 0.11433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 1.9015 1.9015 0.9175 0.6185 0.6185 0.6693 0.1165 0.3433 0.3073 0.2794 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.38950713 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404229.91459294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.01916038 PAW double counting = 61556.03174659 -59933.56051499 entropy T*S EENTRO = 0.00259581 eigenvalues EBANDS = -2481.48999935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.03164409 eV energy without entropy = -386.03423990 energy(sigma->0) = -386.03250936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.3064486E+01 (-0.9579183E-01) number of electron 674.0000009 magnetization 45.6651011 augmentation part 200.2405479 magnetization 31.0106886 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.706530 electrons x Angstroem Tr[quadrupol] -14425.339061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014604 eV added-field ion interaction 39.592027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73125E+00 rms(broyden)= 0.73123E+00 rms(prec ) = 0.78534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 1.9970 1.9970 0.8269 0.8269 0.6648 0.6648 0.4978 0.1165 0.3016 0.2885 0.2885 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.22971572 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404218.61539377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.68719865 PAW double counting = 61584.01001754 -59962.00050616 entropy T*S EENTRO = 0.00164989 eigenvalues EBANDS = -2510.89926510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09612996 eV energy without entropy = -389.09777985 energy(sigma->0) = -389.09667992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) :-0.2311727E+01 (-0.3457626E-01) number of electron 674.0000009 magnetization 43.8537604 augmentation part 200.2745084 magnetization 29.6957746 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.707294 electrons x Angstroem Tr[quadrupol] -14425.324226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014636 eV added-field ion interaction 43.855460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66493E+00 rms(broyden)= 0.66492E+00 rms(prec ) = 0.70682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7265 2.0822 2.0822 0.8305 0.8305 0.6866 0.6866 0.5266 0.5266 0.1165 0.3147 0.3147 0.2406 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.49311726 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404211.89772468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.93787907 PAW double counting = 61555.51368423 -59933.55006801 entropy T*S EENTRO = -0.00622164 eigenvalues EBANDS = -2522.38897601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.40785650 eV energy without entropy = -391.40163487 energy(sigma->0) = -391.40578262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.2277740E+01 (-0.4385418E-01) number of electron 674.0000009 magnetization 40.2251358 augmentation part 200.2915237 magnetization 26.8048970 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.707755 electrons x Angstroem Tr[quadrupol] -14425.394949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014655 eV added-field ion interaction 45.995723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63255E+00 rms(broyden)= 0.63254E+00 rms(prec ) = 0.66592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7764 2.3809 2.1043 1.1949 1.1949 0.6299 0.6299 0.6424 0.6424 0.1165 0.3126 0.3126 0.2044 0.2600 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.63336045 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404209.08968414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.35694541 PAW double counting = 61521.51051201 -59899.46665367 entropy T*S EENTRO = -0.01483503 eigenvalues EBANDS = -2528.10569527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.68559698 eV energy without entropy = -393.67076195 energy(sigma->0) = -393.68065197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12278 total energy-change (2. order) :-0.3607796E+01 (-0.1181581E+00) number of electron 674.0000009 magnetization 35.9060141 augmentation part 200.2896652 magnetization 23.9119993 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.721396 electrons x Angstroem Tr[quadrupol] -14425.509457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015225 eV added-field ion interaction 42.577441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58404E+00 rms(broyden)= 0.58403E+00 rms(prec ) = 0.60289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 3.1140 1.9884 1.4075 1.4075 0.6368 0.6368 0.6535 0.6535 0.1165 0.3454 0.3071 0.3071 0.2623 0.2035 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.21450884 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404212.86756600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91688757 PAW double counting = 61459.74695227 -59837.40436484 entropy T*S EENTRO = -0.01733585 eigenvalues EBANDS = -2522.37292795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.29339269 eV energy without entropy = -397.27605684 energy(sigma->0) = -397.28761407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12477 total energy-change (2. order) :-0.4020312E+01 (-0.1268724E+00) number of electron 674.0000009 magnetization 31.1415278 augmentation part 200.2029060 magnetization 20.5373749 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.689537 electrons x Angstroem Tr[quadrupol] -14425.994111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013910 eV added-field ion interaction 38.639768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45722E+00 rms(broyden)= 0.45720E+00 rms(prec ) = 0.46389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 3.9331 2.1973 1.5304 1.5304 0.6474 0.6474 0.6779 0.6779 0.5227 0.1165 0.3253 0.3114 0.3114 0.2485 0.2063 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.27815029 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404223.09155073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.90592475 PAW double counting = 61383.11551763 -59760.21027388 entropy T*S EENTRO = -0.01324597 eigenvalues EBANDS = -2509.78867999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.31370462 eV energy without entropy = -401.30045865 energy(sigma->0) = -401.30928930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12512 total energy-change (2. order) :-0.4409061E+01 (-0.1304746E+00) number of electron 674.0000009 magnetization 27.0628217 augmentation part 200.0206429 magnetization 18.1687571 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.543812 electrons x Angstroem Tr[quadrupol] -14426.833990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008652 eV added-field ion interaction 23.983618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44700E+00 rms(broyden)= 0.44698E+00 rms(prec ) = 0.46331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 4.6900 2.3091 1.5827 1.5827 0.6527 0.6527 0.7112 0.7112 0.4936 0.4936 0.1165 0.3090 0.3090 0.2869 0.2562 0.2038 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.62725902 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404243.04955008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38096054 PAW double counting = 61283.40483798 -59659.67367117 entropy T*S EENTRO = -0.01776000 eigenvalues EBANDS = -2476.88529558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.72276602 eV energy without entropy = -405.70500602 energy(sigma->0) = -405.71684602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) :-0.2591000E+01 (-0.8512046E-01) number of electron 674.0000009 magnetization 24.3858852 augmentation part 199.9113744 magnetization 17.2674446 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.409571 electrons x Angstroem Tr[quadrupol] -14428.977961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004908 eV added-field ion interaction 32.727327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46405E+00 rms(broyden)= 0.46404E+00 rms(prec ) = 0.48568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 4.9953 2.3523 1.6112 1.6112 0.7246 0.7246 0.6529 0.6529 0.5359 0.5359 0.1165 0.3092 0.3092 0.2761 0.2761 0.2112 0.2112 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.37471185 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404263.24573215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30535360 PAW double counting = 61203.36395751 -59579.17156080 entropy T*S EENTRO = -0.02860863 eigenvalues EBANDS = -2466.40234102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31376637 eV energy without entropy = -408.28515774 energy(sigma->0) = -408.30423016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.1139114E+01 (-0.3080615E-01) number of electron 674.0000009 magnetization 23.5818123 augmentation part 199.8826111 magnetization 17.7753369 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.321210 electrons x Angstroem Tr[quadrupol] -14430.191685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003018 eV added-field ion interaction 30.458599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47696E+00 rms(broyden)= 0.47695E+00 rms(prec ) = 0.49029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8610 4.9798 2.3465 1.6064 1.6064 0.7285 0.7285 0.6523 0.6523 0.5393 0.5393 0.1165 0.3085 0.3085 0.2893 0.2678 0.2183 0.2089 0.1987 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.10787353 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404276.10739002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35204939 PAW double counting = 61160.40615939 -59536.14495458 entropy T*S EENTRO = -0.03185715 eigenvalues EBANDS = -2451.52521396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45288013 eV energy without entropy = -409.42102298 energy(sigma->0) = -409.44226108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.2511106E+00 (-0.3557780E-02) number of electron 674.0000009 magnetization 25.0741304 augmentation part 199.8768862 magnetization 19.7005447 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.308015 electrons x Angstroem Tr[quadrupol] -14430.587509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002776 eV added-field ion interaction 31.964437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46980E+00 rms(broyden)= 0.46980E+00 rms(prec ) = 0.47886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 4.9517 2.2972 1.5679 1.5679 0.9653 0.7809 0.7809 0.6471 0.6471 0.5796 0.5796 0.1165 0.3038 0.3038 0.3043 0.3043 0.2464 0.2071 0.2011 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.61395363 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404279.29060416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12691893 PAW double counting = 61149.50749841 -59525.24442281 entropy T*S EENTRO = -0.03109632 eigenvalues EBANDS = -2449.87669173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70399077 eV energy without entropy = -409.67289445 energy(sigma->0) = -409.69362533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) : 0.4523217E+00 (-0.4218307E-02) number of electron 674.0000009 magnetization 28.1077250 augmentation part 199.9000562 magnetization 21.7977485 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.364985 electrons x Angstroem Tr[quadrupol] -14430.363066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003897 eV added-field ion interaction 40.054424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44435E+00 rms(broyden)= 0.44435E+00 rms(prec ) = 0.45117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 5.2548 2.4997 2.2475 1.5737 1.5737 0.8731 0.8731 0.6449 0.6449 0.6118 0.6118 0.4756 0.1165 0.3226 0.3092 0.3092 0.2570 0.2541 0.2057 0.2012 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.70281896 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404275.42909043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56060296 PAW double counting = 61169.44399232 -59545.21215474 entropy T*S EENTRO = -0.03252655 eigenvalues EBANDS = -2461.77576489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25166909 eV energy without entropy = -409.21914254 energy(sigma->0) = -409.24082691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12178 total energy-change (2. order) : 0.4418757E+00 (-0.1497281E-01) number of electron 674.0000009 magnetization 32.2496864 augmentation part 199.9302322 magnetization 24.1023312 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.434053 electrons x Angstroem Tr[quadrupol] -14429.740866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005512 eV added-field ion interaction 48.929223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42163E+00 rms(broyden)= 0.42162E+00 rms(prec ) = 0.42963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 6.1901 4.6985 2.3053 1.5949 1.5949 1.0037 1.0037 0.6462 0.6462 0.6704 0.6704 0.5473 0.1165 0.3578 0.3116 0.3052 0.3052 0.2504 0.2504 0.2057 0.2011 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.57600356 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404266.21323189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10404727 PAW double counting = 61216.08891936 -59592.11612927 entropy T*S EENTRO = -0.01759843 eigenvalues EBANDS = -2479.72225730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80979344 eV energy without entropy = -408.79219500 energy(sigma->0) = -408.80392729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13888 total energy-change (2. order) : 0.5721793E-01 (-0.2614395E-01) number of electron 674.0000009 magnetization 34.2827515 augmentation part 199.9431574 magnetization 24.4269934 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.459702 electrons x Angstroem Tr[quadrupol] -14428.775899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006182 eV added-field ion interaction 53.192124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60109E+00 rms(broyden)= 0.60107E+00 rms(prec ) = 0.63247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 6.1016 5.2020 2.3134 1.5828 1.5828 1.0156 1.0156 0.6462 0.6462 0.6710 0.6710 0.5440 0.1165 0.3617 0.3120 0.3051 0.3051 0.2505 0.2505 0.2057 0.2011 0.1701 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.83823424 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404255.56476587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66668130 PAW double counting = 61254.40540875 -59630.62224662 entropy T*S EENTRO = -0.00549342 eigenvalues EBANDS = -2494.96084715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75257551 eV energy without entropy = -408.74708209 energy(sigma->0) = -408.75074437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) : 0.5576507E+00 (-0.2949269E-02) number of electron 674.0000009 magnetization 25.1066555 augmentation part 199.9392600 magnetization 14.8837264 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.497119 electrons x Angstroem Tr[quadrupol] -14428.378688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007230 eV added-field ion interaction 57.521597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66852E+00 rms(broyden)= 0.66852E+00 rms(prec ) = 0.68873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0193 7.8839 2.2904 1.5080 1.5080 1.6884 1.6884 0.9760 0.9760 0.6465 0.6465 0.6741 0.6741 0.5720 0.1165 0.3741 0.3178 0.3058 0.3058 0.2543 0.2543 0.2246 0.2057 0.2011 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.16665925 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404251.41131779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36371845 PAW double counting = 61270.37129421 -59646.55906857 entropy T*S EENTRO = -0.00027141 eigenvalues EBANDS = -2503.61639218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19492476 eV energy without entropy = -408.19465335 energy(sigma->0) = -408.19483429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14781 total energy-change (2. order) :-0.1912635E+01 (-0.5320974E-01) number of electron 674.0000009 magnetization 17.2985660 augmentation part 199.9410206 magnetization 9.8506941 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.250800 electrons x Angstroem Tr[quadrupol] -14430.275013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001840 eV added-field ion interaction 28.271828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52441E+00 rms(broyden)= 0.52439E+00 rms(prec ) = 0.58494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 11.7417 2.2312 1.8065 1.8065 1.8020 1.8020 1.0407 1.0407 0.6471 0.6471 0.6590 0.6590 0.5668 0.5668 0.1165 0.3444 0.3085 0.3085 0.3075 0.2508 0.2508 0.2056 0.2010 0.2018 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.92228080 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404277.10923883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04787115 PAW double counting = 61192.00806038 -59568.29609854 entropy T*S EENTRO = -0.02178366 eigenvalues EBANDS = -2448.14910458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10756000 eV energy without entropy = -410.08577634 energy(sigma->0) = -410.10029878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14939 total energy-change (2. order) :-0.9358552E+00 (-0.5045452E-01) number of electron 674.0000009 magnetization 10.5812816 augmentation part 199.9052240 magnetization 6.6715598 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.012217 electrons x Angstroem Tr[quadrupol] -14432.799093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -1.304236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56230E+00 rms(broyden)= 0.56228E+00 rms(prec ) = 0.58008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 15.0601 1.8640 1.8640 2.1414 1.9343 1.9343 1.0729 1.0729 0.6477 0.6477 0.6811 0.6811 0.5778 0.5778 0.1165 0.3782 0.3362 0.3087 0.3087 0.3047 0.2499 0.2499 0.2057 0.2011 0.1703 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34805234 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404313.63229931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02555938 PAW double counting = 61130.20327192 -59506.54357078 entropy T*S EENTRO = -0.02544569 eigenvalues EBANDS = -2381.90943629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04341517 eV energy without entropy = -411.01796948 energy(sigma->0) = -411.03493327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13347 total energy-change (2. order) :-0.8961342E+00 (-0.2288690E-01) number of electron 674.0000009 magnetization 6.4349211 augmentation part 199.8777848 magnetization 4.8783541 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.195715 electrons x Angstroem Tr[quadrupol] -14435.045306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001121 eV added-field ion interaction -19.142527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47521E+00 rms(broyden)= 0.47519E+00 rms(prec ) = 0.48095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 16.4511 2.0965 2.0047 2.0047 1.8220 1.8220 1.0573 1.0573 0.6476 0.6476 0.7060 0.7060 0.5807 0.5807 0.1165 0.3769 0.3686 0.3075 0.3075 0.3098 0.2533 0.2457 0.2256 0.1702 0.2055 0.2013 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.50864542 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404339.41068487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05655030 PAW double counting = 61109.21648849 -59485.81967306 entropy T*S EENTRO = 0.00841328 eigenvalues EBANDS = -2337.98974218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93954934 eV energy without entropy = -411.94796262 energy(sigma->0) = -411.94235377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.5934534E+00 (-0.5869203E-02) number of electron 674.0000009 magnetization 5.7072046 augmentation part 199.8987493 magnetization 4.6456439 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.275576 electrons x Angstroem Tr[quadrupol] -14436.169111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002222 eV added-field ion interaction -25.309164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28548E+00 rms(broyden)= 0.28547E+00 rms(prec ) = 0.29254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 16.7014 2.0895 2.0306 2.0306 1.8049 1.8049 1.0526 1.0526 0.6477 0.6477 0.7124 0.7124 0.5797 0.5797 0.1165 0.3536 0.3536 0.3088 0.3088 0.3067 0.2372 0.2372 0.2503 0.2493 0.2057 0.2011 0.1704 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.34090635 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404344.78101575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34200135 PAW double counting = 61104.68124196 -59481.58447538 entropy T*S EENTRO = 0.01467425 eigenvalues EBANDS = -2326.03678879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53300274 eV energy without entropy = -412.54767699 energy(sigma->0) = -412.53789415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) :-0.1845156E+00 (-0.8478308E-03) number of electron 674.0000009 magnetization 5.5925611 augmentation part 199.9130863 magnetization 4.6276807 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.293692 electrons x Angstroem Tr[quadrupol] -14436.324987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002523 eV added-field ion interaction -26.096697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24929E+00 rms(broyden)= 0.24929E+00 rms(prec ) = 0.25613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 17.2308 2.0915 2.0915 2.0460 1.8434 1.8434 1.0469 1.0469 0.6492 0.6492 0.6490 0.6490 0.7100 0.7100 0.5873 0.5873 0.1165 0.3989 0.3366 0.3090 0.3090 0.3050 0.2517 0.2490 0.2403 0.2057 0.2011 0.1703 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.55307174 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404342.40291898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12214079 PAW double counting = 61106.78220037 -59483.79118515 entropy T*S EENTRO = 0.01177912 eigenvalues EBANDS = -2327.48305955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71751837 eV energy without entropy = -412.72929749 energy(sigma->0) = -412.72144474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.1144409E+00 (-0.8094507E-03) number of electron 674.0000009 magnetization 5.6368157 augmentation part 199.9400629 magnetization 4.7067757 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.295030 electrons x Angstroem Tr[quadrupol] -14436.195870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002546 eV added-field ion interaction -25.335345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24101E+00 rms(broyden)= 0.24101E+00 rms(prec ) = 0.25045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 18.9465 2.2216 2.2216 1.8627 1.8627 1.6765 1.1962 1.1962 1.0348 1.0348 0.6470 0.6470 0.7039 0.7039 0.5840 0.5840 0.4830 0.1165 0.3479 0.3086 0.3086 0.3099 0.2783 0.2495 0.2495 0.2057 0.2011 0.1907 0.1703 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.31440087 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404333.42341362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96519629 PAW double counting = 61118.50144319 -59495.70670633 entropy T*S EENTRO = 0.01063028 eigenvalues EBANDS = -2336.98396318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.83195924 eV energy without entropy = -412.84258951 energy(sigma->0) = -412.83550266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12141 total energy-change (2. order) :-0.2168096E+00 (-0.2690390E-02) number of electron 674.0000009 magnetization 4.7215331 augmentation part 200.0148478 magnetization 3.8439010 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.249163 electrons x Angstroem Tr[quadrupol] -14435.582141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001816 eV added-field ion interaction -20.653166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21998E+00 rms(broyden)= 0.21997E+00 rms(prec ) = 0.22912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 20.3301 2.4357 2.4357 1.5904 1.5904 1.5543 1.5543 1.3868 1.0592 1.0592 0.6468 0.6468 0.6756 0.6756 0.5720 0.5720 0.5028 0.1165 0.3898 0.3284 0.3073 0.3073 0.3126 0.2618 0.2495 0.2495 0.2057 0.2012 0.1906 0.1703 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.99731060 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404305.29033606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58650188 PAW double counting = 61158.19684203 -59536.02103280 entropy T*S EENTRO = 0.01080238 eigenvalues EBANDS = -2369.01931013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04876883 eV energy without entropy = -413.05957121 energy(sigma->0) = -413.05236962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.7561662E-01 (-0.1345949E-02) number of electron 674.0000009 magnetization 3.4921659 augmentation part 200.0518501 magnetization 2.7443858 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.229409 electrons x Angstroem Tr[quadrupol] -14435.395945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001540 eV added-field ion interaction -18.331218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15617E+00 rms(broyden)= 0.15617E+00 rms(prec ) = 0.16065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 21.9476 2.6638 2.6638 1.5052 1.5052 1.6127 1.6127 1.4374 1.1254 1.1254 0.6455 0.6455 0.6809 0.6809 0.6206 0.6206 0.5312 0.5312 0.1165 0.3578 0.3204 0.3077 0.3077 0.3011 0.2552 0.2491 0.2491 0.2057 0.2011 0.1908 0.1703 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.31953462 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404290.32412235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36868113 PAW double counting = 61170.41024146 -59548.55589187 entropy T*S EENTRO = 0.00779000 eigenvalues EBANDS = -2385.84107170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12438545 eV energy without entropy = -413.13217545 energy(sigma->0) = -413.12698212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10797 total energy-change (2. order) :-0.1491166E+00 (-0.9433439E-03) number of electron 674.0000009 magnetization 2.8919947 augmentation part 200.0798387 magnetization 2.3410855 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.204453 electrons x Angstroem Tr[quadrupol] -14435.120253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001223 eV added-field ion interaction -15.727081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11149E+00 rms(broyden)= 0.11149E+00 rms(prec ) = 0.11610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 22.4839 2.7653 2.7653 1.5046 1.5046 1.6452 1.6452 1.5723 1.1193 1.1193 0.6442 0.6442 0.6870 0.6870 0.6347 0.6347 0.5483 0.5483 0.4380 0.1165 0.3450 0.3082 0.3082 0.3127 0.2902 0.2532 0.2475 0.2475 0.2057 0.2012 0.1907 0.1703 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.92398870 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404273.25696905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09683035 PAW double counting = 61162.87875323 -59541.12509602 entropy T*S EENTRO = 0.00378766 eigenvalues EBANDS = -2405.28525019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27350205 eV energy without entropy = -413.27728971 energy(sigma->0) = -413.27476461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10584 total energy-change (2. order) :-0.1052697E+00 (-0.5563588E-03) number of electron 674.0000009 magnetization 2.5000398 augmentation part 200.0958626 magnetization 2.0595645 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.171148 electrons x Angstroem Tr[quadrupol] -14434.684930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000857 eV added-field ion interaction -12.654517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98854E-01 rms(broyden)= 0.98853E-01 rms(prec ) = 0.10640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 22.7276 2.8927 2.8927 1.7143 1.6807 1.6807 1.5109 1.5109 1.0654 1.0654 0.7038 0.7038 0.6446 0.6446 0.7082 0.7082 0.5901 0.5901 0.5002 0.1165 0.3528 0.3073 0.3073 0.3187 0.3028 0.2576 0.2499 0.2484 0.2012 0.2057 0.2080 0.1908 0.1703 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.99691875 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404257.06486977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91654792 PAW double counting = 61159.14565879 -59537.42074895 entropy T*S EENTRO = 0.00208515 eigenvalues EBANDS = -2424.44481693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37877178 eV energy without entropy = -413.38085692 energy(sigma->0) = -413.37946683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.9627283E-01 (-0.6020816E-03) number of electron 674.0000009 magnetization 2.0170787 augmentation part 200.1105197 magnetization 1.6571989 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.122169 electrons x Angstroem Tr[quadrupol] -14433.979349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction -8.668549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87245E-01 rms(broyden)= 0.87243E-01 rms(prec ) = 0.95933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 22.9106 3.1123 3.1123 1.8881 1.6698 1.6698 1.5229 1.5229 0.9245 0.9245 0.8699 0.8699 0.7458 0.7458 0.6458 0.6458 0.6151 0.6151 0.5123 0.1165 0.3934 0.3439 0.3078 0.3078 0.3127 0.2919 0.2537 0.2483 0.2483 0.2057 0.2011 0.1907 0.1703 0.1711 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98330731 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404235.94291393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74350663 PAW double counting = 61160.59313842 -59538.90953776 entropy T*S EENTRO = 0.00110482 eigenvalues EBANDS = -2449.43410337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47504461 eV energy without entropy = -413.47614942 energy(sigma->0) = -413.47541288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) :-0.1011330E+00 (-0.1116242E-02) number of electron 674.0000009 magnetization 1.2887967 augmentation part 200.1286346 magnetization 1.0315146 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.042592 electrons x Angstroem Tr[quadrupol] -14432.750531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.640875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66634E-01 rms(broyden)= 0.66631E-01 rms(prec ) = 0.72486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 23.3884 3.3947 3.3947 2.2365 1.5436 1.5436 1.5733 1.5733 1.1553 1.0427 1.0427 0.7160 0.7160 0.6458 0.6458 0.7458 0.6449 0.6449 0.5288 0.5288 0.1165 0.3534 0.3073 0.3073 0.3226 0.3081 0.2762 0.2496 0.2496 0.2468 0.2057 0.2012 0.1908 0.1722 0.1701 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01136411 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404202.70667355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53197818 PAW double counting = 61165.30947426 -59543.67710152 entropy T*S EENTRO = -0.00006606 eigenvalues EBANDS = -2488.53560626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57617758 eV energy without entropy = -413.57611151 energy(sigma->0) = -413.57615555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12139 total energy-change (2. order) :-0.1145757E+00 (-0.1240376E-02) number of electron 674.0000009 magnetization 0.6409903 augmentation part 200.1451651 magnetization 0.5227205 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.041085 electrons x Angstroem Tr[quadrupol] -14431.347987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 2.179727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47428E-01 rms(broyden)= 0.47424E-01 rms(prec ) = 0.51066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 23.7635 3.4304 3.4304 2.8226 1.5518 1.5518 1.5510 1.5510 1.3090 1.0544 1.0544 0.6455 0.6455 0.6932 0.6932 0.7322 0.7322 0.6417 0.5780 0.5780 0.4173 0.1165 0.3506 0.3078 0.3078 0.3169 0.3013 0.2702 0.2499 0.2499 0.2446 0.2057 0.2011 0.1908 0.1722 0.1702 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83196975 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404167.96157351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30193616 PAW double counting = 61167.64906402 -59546.03900172 entropy T*S EENTRO = -0.00107587 eigenvalues EBANDS = -2527.96252542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69075332 eV energy without entropy = -413.68967745 energy(sigma->0) = -413.69039470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11838 total energy-change (2. order) :-0.1183536E+00 (-0.1105369E-02) number of electron 674.0000009 magnetization 0.2849692 augmentation part 200.1564514 magnetization 0.2740361 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.113997 electrons x Angstroem Tr[quadrupol] -14429.917409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction 3.667067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35741E-01 rms(broyden)= 0.35739E-01 rms(prec ) = 0.38085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 24.0282 4.9644 2.9239 2.9239 1.5543 1.5543 1.5681 1.5681 1.6046 1.0505 1.0505 0.9041 0.9041 0.6455 0.6455 0.7017 0.7017 0.6249 0.6249 0.5309 0.5309 0.1165 0.3735 0.3472 0.3076 0.3076 0.3124 0.2992 0.2669 0.2498 0.2498 0.2439 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.31897980 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404137.36838670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09181324 PAW double counting = 61168.73688294 -59547.11282183 entropy T*S EENTRO = -0.00114926 eigenvalues EBANDS = -2559.96487834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80910689 eV energy without entropy = -413.80795763 energy(sigma->0) = -413.80872380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11957 total energy-change (2. order) :-0.9316395E-01 (-0.1046577E-02) number of electron 674.0000009 magnetization 0.0352086 augmentation part 200.1631994 magnetization 0.0627121 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.146216 electrons x Angstroem Tr[quadrupol] -14428.853168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000625 eV added-field ion interaction 10.811062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47041E-01 rms(broyden)= 0.47040E-01 rms(prec ) = 0.58778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 24.2625 5.7406 2.9056 2.9056 1.5534 1.5534 1.7211 1.5988 1.5988 1.0412 1.0412 1.0024 1.0024 0.7070 0.7070 0.6456 0.6456 0.6339 0.6339 0.5544 0.5544 0.4399 0.1165 0.3500 0.3071 0.3071 0.3227 0.3140 0.2999 0.2641 0.2497 0.2497 0.2435 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.46272936 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404111.27486958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.93903178 PAW double counting = 61175.68956214 -59554.07878614 entropy T*S EENTRO = -0.00144206 eigenvalues EBANDS = -2593.12894961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90227084 eV energy without entropy = -413.90082878 energy(sigma->0) = -413.90179015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.1710302E-01 (-0.3394046E-03) number of electron 674.0000009 magnetization -0.1600108 augmentation part 200.1588470 magnetization -0.1054316 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.149425 electrons x Angstroem Tr[quadrupol] -14428.563429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction 13.723360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30734E-01 rms(broyden)= 0.30733E-01 rms(prec ) = 0.36795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 24.6594 7.2654 2.8663 2.8663 2.0262 1.5513 1.5513 1.6361 1.6361 1.1030 1.1030 1.0237 1.0237 0.6455 0.6455 0.7042 0.7042 0.6790 0.6790 0.5860 0.5860 0.5231 0.1165 0.3797 0.3491 0.3068 0.3068 0.3157 0.3157 0.2897 0.2636 0.2497 0.2497 0.2435 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37499888 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404104.20079927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91729985 PAW double counting = 61177.71479607 -59556.08467623 entropy T*S EENTRO = -0.00123400 eigenvalues EBANDS = -2603.13021243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91937386 eV energy without entropy = -413.91813986 energy(sigma->0) = -413.91896253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.5773696E-01 (-0.3380319E-03) number of electron 674.0000009 magnetization -0.1720987 augmentation part 200.1555457 magnetization -0.0928507 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.154037 electrons x Angstroem Tr[quadrupol] -14428.418040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000694 eV added-field ion interaction 15.525658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30612E-01 rms(broyden)= 0.30611E-01 rms(prec ) = 0.34524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 24.7491 8.2958 2.8765 2.8765 2.1550 1.5514 1.5514 1.6026 1.6026 1.1625 1.1625 0.9981 0.9981 0.6455 0.6455 0.7022 0.7022 0.6875 0.6875 0.6149 0.6149 0.5361 0.4245 0.1165 0.3440 0.3440 0.3071 0.3071 0.3178 0.2978 0.2735 0.2609 0.2496 0.2496 0.2432 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.17725686 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404100.92886908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86788833 PAW double counting = 61178.65496041 -59557.02018214 entropy T*S EENTRO = -0.00092718 eigenvalues EBANDS = -2608.21769129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97711082 eV energy without entropy = -413.97618364 energy(sigma->0) = -413.97680176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.3725129E-01 (-0.1842777E-03) number of electron 674.0000009 magnetization -0.0858685 augmentation part 200.1564876 magnetization -0.0129798 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.160393 electrons x Angstroem Tr[quadrupol] -14428.131094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000753 eV added-field ion interaction 16.644820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22723E-01 rms(broyden)= 0.22722E-01 rms(prec ) = 0.24165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 24.6721 9.0611 3.0568 3.0568 2.0286 1.5534 1.5534 1.5542 1.5542 1.2448 1.2448 1.0211 1.0211 0.8067 0.8067 0.7129 0.7129 0.6455 0.6455 0.6337 0.6337 0.5523 0.5523 0.1165 0.4004 0.3566 0.3391 0.3071 0.3071 0.3156 0.2962 0.2674 0.2504 0.2504 0.2467 0.2437 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.29635972 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404095.72698315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82569911 PAW double counting = 61180.64237529 -59559.02881545 entropy T*S EENTRO = -0.00118989 eigenvalues EBANDS = -2614.51226102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01436211 eV energy without entropy = -414.01317222 energy(sigma->0) = -414.01396548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11289 total energy-change (2. order) :-0.3965399E-01 (-0.1344507E-03) number of electron 674.0000009 magnetization -0.0680039 augmentation part 200.1536001 magnetization -0.0210164 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.152856 electrons x Angstroem Tr[quadrupol] -14428.006013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000684 eV added-field ion interaction 15.862753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19050E-01 rms(broyden)= 0.19049E-01 rms(prec ) = 0.21885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 24.6441 9.4216 3.2257 3.2257 1.8166 1.8166 1.5542 1.5542 1.5638 1.5638 1.0274 1.0274 0.9442 0.9442 0.8654 0.7144 0.7144 0.6456 0.6456 0.6173 0.6173 0.5771 0.5771 0.4359 0.1165 0.3720 0.3720 0.3348 0.3073 0.3073 0.3141 0.2953 0.2057 0.2011 0.2672 0.2501 0.2501 0.2434 0.2461 0.1908 0.1721 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.51436214 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404096.06493803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80200363 PAW double counting = 61179.62309588 -59557.99432077 entropy T*S EENTRO = -0.00129177 eigenvalues EBANDS = -2613.42338044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05401610 eV energy without entropy = -414.05272432 energy(sigma->0) = -414.05358551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.2366467E-01 (-0.6512303E-04) number of electron 674.0000009 magnetization -0.0461616 augmentation part 200.1485385 magnetization -0.0096794 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.140408 electrons x Angstroem Tr[quadrupol] -14428.055215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000577 eV added-field ion interaction 14.570873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10869E-01 rms(broyden)= 0.10868E-01 rms(prec ) = 0.11807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 24.5401 9.9291 3.3714 3.3714 2.0038 2.0038 1.5543 1.5543 1.6020 1.6020 1.0590 1.0590 1.0596 0.9831 0.9831 0.7111 0.7111 0.6456 0.6456 0.6312 0.6312 0.6084 0.6084 0.5307 0.4384 0.1165 0.3702 0.3501 0.3072 0.3072 0.3219 0.3106 0.2943 0.2057 0.2011 0.2665 0.2499 0.2499 0.2439 0.2439 0.1908 0.1721 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.22258858 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404099.75405320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80152173 PAW double counting = 61176.93575334 -59555.27616346 entropy T*S EENTRO = -0.00113615 eigenvalues EBANDS = -2608.49664488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07768077 eV energy without entropy = -414.07654462 energy(sigma->0) = -414.07730205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.3438261E-01 (-0.7055212E-04) number of electron 674.0000009 magnetization -0.0124564 augmentation part 200.1452855 magnetization 0.0142957 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.125108 electrons x Angstroem Tr[quadrupol] -14428.112924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction 13.356432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83576E-02 rms(broyden)= 0.83568E-02 rms(prec ) = 0.91620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 24.4147 10.1885 2.9482 2.5558 1.6251 1.6251 1.8047 1.8047 1.3267 1.1041 1.1041 0.9667 0.9667 0.7893 0.7893 0.6953 0.6953 0.6094 0.6094 0.5447 0.4061 0.3980 0.3493 0.3493 0.1597 0.1597 0.3124 0.3028 0.2967 0.2967 0.1696 0.1722 0.1913 0.2030 0.2030 0.2665 0.2499 0.2499 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.00826624 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404103.42124633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78978147 PAW double counting = 61175.57131659 -59553.90233102 entropy T*S EENTRO = -0.00108789 eigenvalues EBANDS = -2603.64721573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11206338 eV energy without entropy = -414.11097549 energy(sigma->0) = -414.11170075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.2304113E-01 (-0.4621224E-04) number of electron 674.0000009 magnetization -0.0254639 augmentation part 200.1415225 magnetization -0.0117855 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.110408 electrons x Angstroem Tr[quadrupol] -14428.160822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction 12.116499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96130E-02 rms(broyden)= 0.96120E-02 rms(prec ) = 0.13209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 24.3715 10.9409 3.1346 2.7192 1.6157 1.6157 1.8095 1.8095 1.3572 1.1666 1.1666 0.9375 0.9375 0.8024 0.8024 0.8475 0.7006 0.7006 0.6406 0.5561 0.5056 0.3892 0.3618 0.3567 0.1505 0.1608 0.3158 0.3158 0.2959 0.2959 0.1696 0.1722 0.1912 0.2023 0.2040 0.2776 0.2665 0.2500 0.2500 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.76843472 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404106.79464120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78500785 PAW double counting = 61172.91992691 -59551.22491455 entropy T*S EENTRO = -0.00106853 eigenvalues EBANDS = -2599.07830298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13510451 eV energy without entropy = -414.13403598 energy(sigma->0) = -414.13474833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.2110276E-01 (-0.1996898E-04) number of electron 674.0000009 magnetization -0.0440959 augmentation part 200.1402807 magnetization -0.0299617 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.103963 electrons x Angstroem Tr[quadrupol] -14428.195738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 11.719368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53261E-02 rms(broyden)= 0.53257E-02 rms(prec ) = 0.68260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 24.3969 11.5171 3.3589 2.7357 1.6059 1.6059 1.8266 1.8266 1.3038 1.3038 1.1583 1.1583 0.9582 0.9582 0.7893 0.7893 0.6863 0.6863 0.6000 0.6000 0.5163 0.4709 0.3888 0.3519 0.3519 0.1440 0.3130 0.3130 0.2962 0.2962 0.1634 0.1722 0.1695 0.1911 0.2020 0.2046 0.2665 0.2632 0.2510 0.2489 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.37134413 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404108.17904636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77074219 PAW double counting = 61173.64782545 -59551.96094743 entropy T*S EENTRO = -0.00103090 eigenvalues EBANDS = -2597.29554763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15620727 eV energy without entropy = -414.15517637 energy(sigma->0) = -414.15586363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9119 total energy-change (2. order) :-0.6910404E-02 (-0.8777006E-05) number of electron 674.0000009 magnetization -0.0431951 augmentation part 200.1400486 magnetization -0.0265334 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.099419 electrons x Angstroem Tr[quadrupol] -14428.218715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction 11.207131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37957E-02 rms(broyden)= 0.37953E-02 rms(prec ) = 0.40174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5617 24.4163 11.7955 3.5197 2.6360 1.6116 1.6116 1.9741 1.6668 1.6668 1.3156 1.1431 1.1431 0.9356 0.9356 0.7889 0.7889 0.7277 0.7277 0.6474 0.6474 0.5468 0.5182 0.1274 0.3880 0.3741 0.3546 0.1661 0.1694 0.1721 0.1910 0.2017 0.2049 0.3227 0.3183 0.3004 0.2971 0.2971 0.2665 0.2437 0.2437 0.2490 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.85913418 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404109.18719403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76691669 PAW double counting = 61174.08570953 -59552.40550309 entropy T*S EENTRO = -0.00101036 eigenvalues EBANDS = -2595.77162386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16311767 eV energy without entropy = -414.16210731 energy(sigma->0) = -414.16278088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7931 total energy-change (2. order) :-0.2013387E-02 (-0.3556172E-05) number of electron 674.0000009 magnetization -0.0378966 augmentation part 200.1404992 magnetization -0.0229928 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.095085 electrons x Angstroem Tr[quadrupol] -14428.228236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 10.718600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35393E-02 rms(broyden)= 0.35390E-02 rms(prec ) = 0.45987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 24.4174 11.9181 3.8452 2.7012 1.6263 1.6263 1.8922 1.6670 1.6670 1.5062 1.1418 1.1418 0.9243 0.9243 0.7855 0.7855 0.9196 0.6992 0.6752 0.6752 0.6087 0.5384 0.5179 0.1334 0.3859 0.3617 0.3566 0.1659 0.1694 0.1721 0.1911 0.2015 0.2050 0.3217 0.3112 0.3027 0.2980 0.2980 0.2665 0.2506 0.2491 0.2464 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37062818 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404109.87363128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76606696 PAW double counting = 61173.91857615 -59552.23979755 entropy T*S EENTRO = -0.00101309 eigenvalues EBANDS = -2594.59641370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16513106 eV energy without entropy = -414.16411797 energy(sigma->0) = -414.16479336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7275 total energy-change (2. order) :-0.1356487E-02 (-0.2109889E-05) number of electron 674.0000009 magnetization -0.0036236 augmentation part 200.1406531 magnetization 0.0090187 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.090629 electrons x Angstroem Tr[quadrupol] -14428.156959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 8.053091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27369E-02 rms(broyden)= 0.27367E-02 rms(prec ) = 0.34649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 14.3242 11.0182 3.8683 2.6102 2.3839 1.3128 1.3128 1.5646 1.3918 1.3918 1.0267 0.7952 0.7952 0.7365 0.7365 0.7458 0.6769 0.5584 0.5584 0.4968 0.1088 0.3991 0.3769 0.3632 0.1674 0.1694 0.1721 0.2013 0.1910 0.3310 0.3081 0.3081 0.3037 0.2945 0.2664 0.2422 0.2422 0.2490 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.70514364 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404111.08046366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76701696 PAW double counting = 61173.79671837 -59552.11973171 entropy T*S EENTRO = -0.00102108 eigenvalues EBANDS = -2590.72460332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16648754 eV energy without entropy = -414.16546646 energy(sigma->0) = -414.16614718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6924 total energy-change (2. order) :-0.2445884E-03 (-0.1887301E-05) number of electron 674.0000009 magnetization -0.0146522 augmentation part 200.1407638 magnetization -0.0098186 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.086411 electrons x Angstroem Tr[quadrupol] -14428.145227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 6.646943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29792E-02 rms(broyden)= 0.29789E-02 rms(prec ) = 0.41531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 14.3587 11.2387 3.9038 2.6167 2.2092 1.9396 1.3402 1.3402 1.4909 1.4909 0.7997 0.7997 0.9288 0.9288 0.6999 0.6999 0.7281 0.6543 0.5534 0.5417 0.5077 0.1100 0.3764 0.3652 0.3474 0.1674 0.1694 0.1721 0.1911 0.2015 0.3313 0.3078 0.3078 0.2971 0.2953 0.2664 0.2425 0.2425 0.2492 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29901758 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404112.23022582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76983425 PAW double counting = 61173.73051210 -59552.05400758 entropy T*S EENTRO = -0.00102384 eigenvalues EBANDS = -2588.17129209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16673213 eV energy without entropy = -414.16570829 energy(sigma->0) = -414.16639085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6657 total energy-change (2. order) :-0.8293832E-03 (-0.1036201E-05) number of electron 674.0000009 magnetization -0.0222578 augmentation part 200.1403966 magnetization -0.0163652 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.082473 electrons x Angstroem Tr[quadrupol] -14428.247927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 7.574362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21920E-02 rms(broyden)= 0.21916E-02 rms(prec ) = 0.30344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 14.3155 11.3818 4.0226 2.6291 2.1971 2.1971 1.3669 1.3669 1.5373 1.5373 0.9871 0.9871 0.8076 0.8076 0.7345 0.7345 0.7282 0.6679 0.5592 0.5299 0.5299 0.1099 0.4206 0.3697 0.3697 0.1674 0.1694 0.1721 0.1911 0.2015 0.3317 0.3107 0.3107 0.3018 0.2955 0.2943 0.2665 0.2422 0.2422 0.2496 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.22645573 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404113.16876145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77084367 PAW double counting = 61173.51857382 -59551.84100892 entropy T*S EENTRO = -0.00102969 eigenvalues EBANDS = -2588.16308794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16756152 eV energy without entropy = -414.16653183 energy(sigma->0) = -414.16721829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6512 total energy-change (2. order) :-0.4044077E-03 (-0.5948987E-06) number of electron 674.0000009 magnetization -0.0201255 augmentation part 200.1403590 magnetization -0.0131305 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.080033 electrons x Angstroem Tr[quadrupol] -14428.300909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 7.827929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13245E-02 rms(broyden)= 0.13240E-02 rms(prec ) = 0.14903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 14.6183 11.6173 4.1500 2.6276 2.3319 2.3319 1.3404 1.3404 1.5604 1.5604 1.0780 0.7980 0.7980 0.8193 0.8193 0.6853 0.6853 0.7263 0.6546 0.5631 0.5496 0.4898 0.1050 0.3713 0.3713 0.3657 0.1675 0.1694 0.1721 0.1910 0.2015 0.3301 0.3082 0.3082 0.3023 0.2956 0.2823 0.2665 0.2422 0.2422 0.2495 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.48003388 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404113.80340472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77164082 PAW double counting = 61173.30576697 -59551.62765128 entropy T*S EENTRO = -0.00101572 eigenvalues EBANDS = -2587.78378915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16796592 eV energy without entropy = -414.16695021 energy(sigma->0) = -414.16762735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5747 total energy-change (2. order) :-0.1352769E-03 (-0.3677578E-06) number of electron 674.0000009 magnetization -0.0159962 augmentation part 200.1405017 magnetization -0.0097860 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.080580 electrons x Angstroem Tr[quadrupol] -14428.083674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 3.313388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16003E-02 rms(broyden)= 0.15999E-02 rms(prec ) = 0.20923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 15.3752 11.8614 4.1446 2.6579 2.3738 2.3738 1.3081 1.3081 1.6168 1.6168 1.0742 0.8028 0.8028 0.8748 0.8748 0.6930 0.6930 0.7254 0.6653 0.5592 0.5490 0.5356 0.0739 0.3963 0.3691 0.3691 0.3565 0.1686 0.1693 0.1721 0.1908 0.2011 0.3299 0.3093 0.3093 0.2715 0.2664 0.2422 0.2422 0.2466 0.2466 0.2494 0.3002 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96549075 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404114.11366395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77185698 PAW double counting = 61173.18268349 -59551.50412249 entropy T*S EENTRO = -0.00100245 eigenvalues EBANDS = -2582.95979679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16810120 eV energy without entropy = -414.16709875 energy(sigma->0) = -414.16776705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4375 total energy-change (2. order) : 0.8536343E-05 (-0.1083412E-06) number of electron 674.0000009 magnetization -0.0159962 augmentation part 200.1405017 magnetization -0.0097860 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.081305 electrons x Angstroem Tr[quadrupol] -14427.973523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 1.159929 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81202853 Ewald energy TEWEN = 354248.53981996 -Hartree energ DENC = -404114.12710747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77171002 PAW double counting = 61173.17291435 -59551.49394284 entropy T*S EENTRO = -0.00100740 eigenvalues EBANDS = -2580.79314113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.81750 E6 (eV) : -20.0082 E8 (eV) : -17.8093 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389881.30941388992.67204************ -431.80008 -108.40524 83.61819 Hartree400032.64622399363.77862************ -291.09764 -104.75678 93.54094 E(xc) -2989.67718 -2990.42685 -3008.56124 -0.56888 -0.03882 -0.04023 Local ************************807731.57264 708.77900 212.08326 -183.62256 n-local 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-.140E+02 0.158E-03 0.374E-03 -.125E-01 ----------------------------------------------------------------------------------------------- -.571E+02 -.304E+02 0.321E+00 0.256E-12 0.611E-12 -.280E-10 0.571E+02 0.304E+02 -.347E+01 -.227E-02 0.196E-02 0.315E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00539 6.36649 0.03068 -0.009513 0.003393 -0.015128 9.61952 8.76602 0.02745 0.001096 0.001978 -0.028439 8.23426 6.36580 0.03289 0.005009 0.010258 -0.010097 6.84817 8.76697 0.03034 0.000349 -0.000545 -0.009017 12.39150 3.96447 0.03234 0.001737 0.003171 -0.005025 11.00551 1.56493 0.03148 0.008778 -0.001471 0.003960 9.62012 3.96534 0.03025 -0.001352 0.008890 -0.014252 2.68937 1.56550 0.03030 0.008149 0.006763 -0.013510 15.16337 8.76664 0.03443 0.001812 0.001627 -0.005578 13.77682 6.36610 0.03229 -0.008495 0.003067 -0.023526 12.39088 8.76606 0.03123 -0.005123 0.003945 -0.018020 5.46180 6.36587 0.03312 0.010183 0.001817 -0.016489 8.23424 1.56413 0.03135 -0.004991 0.004920 -0.009616 6.84820 3.96528 0.03309 0.002325 0.001800 -0.004009 5.46238 1.56508 0.03267 -0.009049 -0.003345 -0.012815 4.07599 3.96525 0.03201 0.001114 -0.003351 -0.012006 12.39103 7.16363 2.32411 -0.005528 0.001895 -0.030979 11.00613 4.76425 2.32361 -0.013229 -0.010646 -0.013145 9.61971 7.16542 2.32687 -0.000628 -0.000391 -0.036719 13.78077 4.76427 2.32800 -0.015381 -0.012813 -0.050339 11.00421 9.56468 2.32438 0.006057 -0.004280 -0.029214 4.07774 2.36689 2.32843 0.011071 -0.012474 -0.026215 8.23536 9.56609 2.32048 -0.001121 -0.002472 -0.035916 12.39683 2.36697 2.33034 0.008837 -0.012907 -0.032139 8.23117 4.76601 2.32668 0.010874 -0.009064 -0.020615 6.84674 7.16268 2.32769 0.013531 -0.002966 -0.031560 5.46046 4.76460 2.33029 0.015209 -0.015222 -0.066197 15.16393 7.16008 2.32740 -0.003020 0.009787 -0.044015 9.62023 2.36414 2.32407 0.004819 -0.004653 -0.010429 13.77705 9.56463 2.32586 -0.006341 0.006289 -0.013743 6.84411 2.36565 2.32737 0.009635 -0.012009 -0.029424 16.54973 9.56032 2.32891 0.005594 -0.004316 -0.008943 5.46386 3.16098 4.58690 0.020268 -0.013172 0.015390 4.07616 5.55894 4.57723 -0.013669 -0.002539 -0.029468 2.69747 3.16037 4.58939 -0.030490 -0.018907 0.009363 12.38787 5.55593 4.57350 -0.021539 -0.005605 0.010954 6.85238 0.76092 4.57880 0.002381 0.005798 0.059723 11.00494 7.95821 4.57637 0.002508 0.001885 0.024533 4.07591 0.75633 4.57512 0.007450 0.000941 0.027978 13.77739 7.96242 4.57272 -0.001581 0.019938 0.021857 9.61859 5.55304 4.58146 -0.006506 -0.002978 0.056065 8.23718 3.15697 4.57585 0.016704 -0.020006 0.082528 6.84982 5.55588 4.58444 0.040181 0.000338 -0.024733 11.00396 3.15765 4.57917 -0.001276 -0.003841 0.041772 8.23308 7.96123 4.57437 0.004855 -0.011994 0.030221 1.30147 0.75932 4.57385 0.005857 0.000586 0.034438 5.46227 7.95498 4.58480 0.007626 0.027733 0.012994 9.61803 0.76120 4.58011 -0.000291 -0.000482 0.052924 6.86722 3.93264 6.87468 -0.080979 0.003318 -0.158369 5.46126 1.53916 6.86918 -0.000843 0.010338 0.051648 4.06222 3.94621 6.87113 -0.008147 0.006310 -0.103168 8.23647 1.55236 6.90310 0.004939 -0.020728 0.032341 5.46891 6.36717 6.85330 0.011651 -0.031972 -0.121139 15.15710 8.75994 6.87349 -0.005629 0.009340 0.052404 13.75527 6.36297 6.84914 -0.000720 0.014060 -0.036481 12.38791 8.75341 6.87164 0.002236 0.030367 0.025837 2.68582 1.54092 6.87049 0.004795 0.010409 0.042370 12.38110 3.94964 6.87219 -0.022967 0.009122 0.040750 11.00539 1.54919 6.87354 -0.010785 0.011687 0.025757 9.62035 3.94530 6.90247 0.031658 -0.022985 0.033172 9.61926 8.74760 6.87350 0.000105 0.010657 0.021172 8.24672 6.35540 6.88591 0.049426 0.144341 -0.267769 6.85384 8.75622 6.87212 0.008414 0.006261 0.048506 11.00195 6.35011 6.87541 -0.025743 -0.015193 0.025383 8.25242 3.45074 9.33525 -0.076137 1.656702 1.474920 8.12660 5.48899 8.97756 1.035135 0.924834 -0.536987 5.55226 4.74968 9.44876 0.178276 -0.089855 0.179936 4.78831 6.06945 9.40600 -0.276630 0.037939 0.070247 7.57451 4.88097 9.49081 -0.421534 -1.766017 -0.229852 4.70846 5.13442 9.13145 -0.175695 0.164931 0.132494 8.74724 3.50078 10.91157 -2.274281 -0.330165 -0.358681 6.23291 4.77506 11.40826 0.966039 -1.723744 0.690854 7.71241 4.61538 11.35229 1.012529 1.015671 -0.888721 ----------------------------------------------------------------------------------- total drift: 0.000060 0.000290 -0.000495 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.9855900595 eV energy without entropy= -451.9845826608 energy(sigma->0) = -451.98525426 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.792 12 0.375 0.214 7.202 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.792 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.197 7.837 19 0.366 0.274 7.198 7.837 20 0.366 0.274 7.199 7.839 21 0.366 0.274 7.198 7.837 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.838 24 0.366 0.274 7.197 7.836 25 0.366 0.274 7.198 7.837 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.199 7.839 28 0.366 0.274 7.198 7.839 29 0.366 0.274 7.196 7.835 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.198 7.837 32 0.366 0.274 7.196 7.836 33 0.365 0.275 7.195 7.836 34 0.366 0.275 7.200 7.842 35 0.366 0.276 7.192 7.834 36 0.366 0.275 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.836 42 0.365 0.273 7.198 7.837 43 0.366 0.274 7.200 7.839 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.197 7.837 47 0.367 0.276 7.192 7.835 48 0.366 0.273 7.199 7.837 49 0.368 0.214 7.220 7.803 50 0.375 0.214 7.205 7.794 51 0.359 0.211 7.212 7.782 52 0.374 0.215 7.202 7.791 53 0.365 0.217 7.215 7.797 54 0.375 0.215 7.204 7.794 55 0.375 0.214 7.211 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.375 0.217 7.205 7.797 61 0.376 0.216 7.201 7.793 62 0.381 0.220 7.219 7.820 63 0.376 0.216 7.203 7.794 64 0.376 0.217 7.201 7.793 65 0.635 0.174 0.070 0.880 66 1.185 0.697 0.361 2.244 67 1.159 0.665 0.358 2.181 68 1.172 0.630 0.353 2.154 69 0.153 0.628 0.000 0.781 70 0.148 0.639 0.000 0.787 71 0.156 0.612 0.000 0.769 72 0.155 0.621 0.000 0.776 73 0.528 0.658 0.094 1.279 -------------------------------------------------- tot 28.98 20.96 462.10 512.04 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 -0.01 -0.01 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): 5261.470 User time (sec): 4209.376 System time (sec): 1052.094 Elapsed time (sec): 5265.420 Maximum memory used (kb): 213004. Average memory used (kb): N/A Minor page faults: 170854 Major page faults: 0 Voluntary context switches: 3199