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 2024.10.02 04:53:15 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- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 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 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 49 2.77 25 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.79 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 64 2.77 52 2.77 49 2.78 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.540 0.401 0.332- 69 1.19 71 1.30 66 1.80 73 1.90 66 0.464 0.568 0.303- 69 0.99 65 1.80 62 2.19 67 0.245 0.510 0.331- 70 0.98 68 1.56 68 0.100 0.645 0.330- 70 0.97 67 1.56 69 0.441 0.513 0.325- 66 0.99 65 1.19 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.371- 65 1.30 72 0.347 0.458 0.398- 73 0.471 0.472 0.391- 65 1.90 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660872290 0.662960540 0.000623010 0.411077520 0.913017060 0.000550720 0.410998060 0.663076930 0.000580360 0.160839990 0.913044530 0.000869320 0.910861930 0.412890570 0.000671590 0.911148710 0.162716220 0.001041800 0.661067840 0.412868470 0.000694380 0.161000680 0.163031330 0.000670100 0.910942070 0.912991240 0.001066660 0.910671220 0.663137310 0.000550170 0.660848800 0.912958040 0.000802180 0.160899070 0.663050780 0.000505220 0.661053440 0.162744370 0.000881610 0.411153110 0.412816300 0.000624680 0.411086510 0.162769740 0.000805470 0.160980560 0.412857730 0.000459900 0.744460370 0.745793470 0.079712840 0.744720100 0.495484080 0.079668680 0.494476410 0.746127740 0.079562270 0.994525930 0.495760140 0.079380440 0.494572280 0.995793050 0.079925730 0.244692390 0.245913520 0.079697780 0.244520500 0.996273140 0.079600530 0.994955720 0.245568060 0.079871500 0.494512620 0.495782980 0.079499020 0.244366020 0.745786350 0.079609580 0.244453130 0.495682940 0.079306410 0.994636560 0.745596300 0.079730610 0.744872340 0.245396410 0.079873610 0.744489640 0.995713420 0.080045830 0.494600870 0.245663200 0.079795150 0.994935900 0.995105330 0.080328560 0.328314080 0.328196400 0.157165290 0.077811380 0.578325170 0.156733830 0.077797150 0.328283480 0.157307680 0.827899770 0.578123470 0.157149520 0.578151290 0.078748240 0.157779280 0.578032770 0.828672080 0.157556510 0.327853960 0.078911580 0.157597720 0.827729460 0.829169500 0.157499110 0.578568430 0.578322420 0.157037100 0.579016790 0.328208240 0.157213700 0.327963290 0.578573430 0.156773190 0.828575590 0.327815900 0.157538790 0.327375270 0.830047270 0.156945960 0.077912560 0.078541900 0.157756770 0.078431410 0.827871340 0.158020470 0.828334050 0.078344310 0.157932660 0.412462380 0.409850830 0.235159810 0.411758290 0.160714070 0.236830530 0.160634940 0.409847740 0.235262910 0.661763900 0.161220600 0.237013380 0.161351240 0.660830170 0.235883440 0.910887780 0.911688270 0.237131790 0.909291910 0.662152610 0.235442970 0.661008500 0.911851960 0.236910450 0.161268540 0.160797840 0.236816220 0.910779970 0.411293570 0.236579240 0.911309240 0.161330080 0.237052670 0.662190030 0.411118280 0.236538450 0.411317330 0.911938580 0.236662160 0.412021030 0.663095290 0.234980820 0.161549140 0.911833610 0.236842620 0.661351290 0.661646800 0.236589130 0.540297350 0.401103570 0.331724030 0.463636750 0.567732880 0.303282720 0.244965110 0.509707860 0.330669500 0.100306800 0.645289960 0.330481470 0.441439900 0.513356570 0.325369760 0.151231470 0.551966220 0.317500760 0.595890870 0.341973380 0.370619190 0.347459630 0.457583150 0.398205720 0.470930940 0.471869520 0.391218370 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) 0.030065516 -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 0.970587 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 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) 0.66087229 0.66296054 0.00062301 0.41107752 0.91301706 0.00055072 0.41099806 0.66307693 0.00058036 0.16083999 0.91304453 0.00086932 0.91086193 0.41289057 0.00067159 0.91114871 0.16271622 0.00104180 0.66106784 0.41286847 0.00069438 0.16100068 0.16303133 0.00067010 0.91094207 0.91299124 0.00106666 0.91067122 0.66313731 0.00055017 0.66084880 0.91295804 0.00080218 0.16089907 0.66305078 0.00050522 0.66105344 0.16274437 0.00088161 0.41115311 0.41281630 0.00062468 0.41108651 0.16276974 0.00080547 0.16098056 0.41285773 0.00045990 0.74446037 0.74579347 0.07971284 0.74472010 0.49548408 0.07966868 0.49447641 0.74612774 0.07956227 0.99452593 0.49576014 0.07938044 0.49457228 0.99579305 0.07992573 0.24469239 0.24591352 0.07969778 0.24452050 0.99627314 0.07960053 0.99495572 0.24556806 0.07987150 0.49451262 0.49578298 0.07949902 0.24436602 0.74578635 0.07960958 0.24445313 0.49568294 0.07930641 0.99463656 0.74559630 0.07973061 0.74487234 0.24539641 0.07987361 0.74448964 0.99571342 0.08004583 0.49460087 0.24566320 0.07979515 0.99493590 0.99510533 0.08032856 0.32831408 0.32819640 0.15716529 0.07781138 0.57832517 0.15673383 0.07779715 0.32828348 0.15730768 0.82789977 0.57812347 0.15714952 0.57815129 0.07874824 0.15777928 0.57803277 0.82867208 0.15755651 0.32785396 0.07891158 0.15759772 0.82772946 0.82916950 0.15749911 0.57856843 0.57832242 0.15703710 0.57901679 0.32820824 0.15721370 0.32796329 0.57857343 0.15677319 0.82857559 0.32781590 0.15753879 0.32737527 0.83004727 0.15694596 0.07791256 0.07854190 0.15775677 0.07843141 0.82787134 0.15802047 0.82833405 0.07834431 0.15793266 0.41246238 0.40985083 0.23515981 0.41175829 0.16071407 0.23683053 0.16063494 0.40984774 0.23526291 0.66176390 0.16122060 0.23701338 0.16135124 0.66083017 0.23588344 0.91088778 0.91168827 0.23713179 0.90929191 0.66215261 0.23544297 0.66100850 0.91185196 0.23691045 0.16126854 0.16079784 0.23681622 0.91077997 0.41129357 0.23657924 0.91130924 0.16133008 0.23705267 0.66219003 0.41111828 0.23653845 0.41131733 0.91193858 0.23666216 0.41202103 0.66309529 0.23498082 0.16154914 0.91183361 0.23684262 0.66135129 0.66164680 0.23658913 0.54029735 0.40110357 0.33172403 0.46363675 0.56773288 0.30328272 0.24496511 0.50970786 0.33066950 0.10030680 0.64528996 0.33048147 0.44143990 0.51335657 0.32536976 0.15123147 0.55196622 0.31750076 0.59589087 0.34197338 0.37061919 0.34745963 0.45758315 0.39820572 0.47093094 0.47186952 0.39121837 position of ions in cartesian coordinates (Angst): 11.00211231 6.36543972 0.01809994 9.61883853 8.76636648 0.01599974 8.23242717 6.36655724 0.01686086 6.84463260 8.76663023 0.02525584 12.38747203 3.96438381 0.01951131 11.00382275 1.56232570 0.03026680 9.61790769 3.96417162 0.02017341 2.68875415 1.56535124 0.01946802 15.16064315 8.76611857 0.03098905 13.77258771 6.36713698 0.01598377 12.38770029 8.76579980 0.02330526 5.45945998 6.36630616 0.01467786 8.23119782 1.56259598 0.02561290 6.84683913 3.96367071 0.01814846 5.45998036 1.56283957 0.02340085 4.07343102 3.96406850 0.01336120 12.38802503 7.16076310 2.31585028 11.00332727 4.75740840 2.31456732 9.61833114 7.16397261 2.31147586 13.77442959 4.76005900 2.30619326 11.00340098 9.56114316 2.32203525 4.07608888 2.36114760 2.31541275 8.23376352 9.56575276 2.31258740 12.39226756 2.35783065 2.32045973 8.23095916 4.76027830 2.30963829 6.84349005 7.16069474 2.31285033 5.45802030 4.75931776 2.30404251 15.16061017 7.15886997 2.31636654 9.61866687 2.35618255 2.32052104 13.77376807 9.56037859 2.32552444 6.84541131 2.35874414 2.31824158 16.54706953 9.55453999 2.33373843 5.45932507 3.15118966 4.56603078 4.06860306 5.55281014 4.55349582 2.68235190 3.15202576 4.57016755 12.38363912 5.55087351 4.56557262 6.84644179 0.75610409 4.58386867 11.00229241 7.95652509 4.57739666 4.07232605 0.75767240 4.57859391 13.77341180 7.96130109 4.57572905 9.62043062 5.55278373 4.56230655 8.23890631 3.15130334 4.56743720 6.84338822 5.55519381 4.55463933 11.00356459 3.14753628 4.57688185 8.23090133 7.96972903 4.55965871 1.29920170 0.75412291 4.58321470 5.45882376 7.94883676 4.59087582 9.61795360 0.75222574 4.58832473 6.84491594 3.93519764 6.83195971 5.45603282 1.54310198 6.88049816 4.05291344 3.93516797 6.83495502 8.23062767 1.54796545 6.88581039 5.45216331 6.34498489 6.85298291 15.15281829 8.75360806 6.88925049 13.75183681 6.35768235 6.84018620 12.38333937 8.75517973 6.88282003 2.67934265 1.54390630 6.88008242 12.37771046 3.94905016 6.87319758 10.99791854 1.54901663 6.88695186 9.62064721 3.94736711 6.87201253 9.61551878 8.75601142 6.87560661 8.24387052 6.36673352 6.82675962 6.84578220 8.75500354 6.88084940 11.00014028 6.35282579 6.87348491 8.21371935 3.85121050 9.63738323 8.28749212 5.45110788 8.81109457 5.54144300 4.89397854 9.60674659 4.68922341 6.19577500 9.60128386 7.73996558 4.92901176 9.45277636 4.73648468 5.29972372 9.22416293 8.50229388 3.28346984 10.76738145 6.38883871 4.39350124 11.56883669 7.83694841 4.53067234 11.36583731 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4227602E+04 (-0.2538523E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14403.686317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847450 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -404177.43443151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96645564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00255857 eigenvalues EBANDS = 2475.00825907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.60152953 eV energy without entropy = 4227.59897095 energy(sigma->0) = 4227.60067667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330691E+04 (-0.3927393E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14403.686317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847450 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -404177.43443151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96645564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00175610 eigenvalues EBANDS = -1855.68228007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.08981209 eV energy without entropy = -103.09156819 energy(sigma->0) = -103.09039745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3226180E+03 (-0.3020550E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14403.686317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847450 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -404177.43443151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96645564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00453932 eigenvalues EBANDS = -2178.30304223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.70779103 eV energy without entropy = -425.71233035 energy(sigma->0) = -425.70930414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8576541E+01 (-0.8451595E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14403.686317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847450 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -404177.43443151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96645564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01182521 eigenvalues EBANDS = -2186.88686953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.28433243 eV energy without entropy = -434.29615764 energy(sigma->0) = -434.28827417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.3022633E+00 (-0.3014434E+00) number of electron 674.0000009 magnetization 69.8688167 augmentation part 188.3134464 magnetization 53.6670496 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14403.686317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98762E+01 rms(broyden)= 0.98758E+01 rms(prec ) = 0.99520E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847450 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -404177.43443151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96645564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01142486 eigenvalues EBANDS = -2187.18873247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.58659572 eV energy without entropy = -434.59802058 energy(sigma->0) = -434.59040401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4771322E+02 (-0.1113944E+02) number of electron 674.0000010 magnetization 67.2209949 augmentation part 199.3137591 magnetization 50.0569045 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.808014 electrons x Angstroem Tr[quadrupol] -14390.704083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019100 eV added-field ion interaction 6.929812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72474E+01 rms(broyden)= 0.72469E+01 rms(prec ) = 0.77899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.56302215 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403344.32650310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.87475234 PAW double counting = 51998.41448104 -50290.28033753 entropy T*S EENTRO = 0.01134514 eigenvalues EBANDS = -2894.67842331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.87337372 eV energy without entropy = -386.88471886 energy(sigma->0) = -386.87715543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.4133457E+03 (-0.4355968E+02) number of electron 674.0000008 magnetization 65.7715628 augmentation part 181.5089350 magnetization 46.1855913 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.347872 electrons x Angstroem Tr[quadrupol] -14396.213279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.178853 eV added-field ion interaction -319.596910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15872E+02 rms(broyden)= 0.15872E+02 rms(prec ) = 0.20891E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5822 1.0404 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1032.87654843 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -404098.55862244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.73022756 PAW double counting = 55771.30603127 -54095.74836946 entropy T*S EENTRO = -0.00708132 eigenvalues EBANDS = -2185.36613586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -800.21911227 eV energy without entropy = -800.21203095 energy(sigma->0) = -800.21675183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) : 0.3064686E+03 (-0.9940042E+01) number of electron 674.0000010 magnetization 62.9011185 augmentation part 195.5639578 magnetization 51.5170377 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.635388 electrons x Angstroem Tr[quadrupol] -14404.787777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078243 eV added-field ion interaction 72.578277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90834E+01 rms(broyden)= 0.90831E+01 rms(prec ) = 0.10123E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6120 1.3587 0.3159 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.15234489 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403893.04931454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37950724 PAW double counting = 57722.07329193 -56070.11150624 entropy T*S EENTRO = -0.00591198 eigenvalues EBANDS = -2453.73720147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.75050061 eV energy without entropy = -493.74458863 energy(sigma->0) = -493.74852995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) : 0.4810036E+02 (-0.6524370E+01) number of electron 674.0000009 magnetization 60.6971498 augmentation part 198.9122021 magnetization 49.5590842 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.122339 electrons x Angstroem Tr[quadrupol] -14384.115868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036851 eV added-field ion interaction -39.763300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69149E+01 rms(broyden)= 0.69147E+01 rms(prec ) = 0.95780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6852 1.6339 0.6304 0.3591 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.85216029 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403292.22526888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.03833904 PAW double counting = 60417.65210056 -58795.11577459 entropy T*S EENTRO = -0.00890662 eigenvalues EBANDS = -2869.39108169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65014234 eV energy without entropy = -445.64123572 energy(sigma->0) = -445.64717347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.7447808E+02 (-0.3388663E+01) number of electron 674.0000010 magnetization 58.6114004 augmentation part 199.5151812 magnetization 42.6061699 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.668858 electrons x Angstroem Tr[quadrupol] -14416.403179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081478 eV added-field ion interaction -69.084411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23095E+01 rms(broyden)= 0.23092E+01 rms(prec ) = 0.27968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6985 1.7702 0.6422 0.6422 0.3197 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.48642187 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -404029.25758212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87482801 PAW double counting = 60578.92406607 -58950.90733911 entropy T*S EENTRO = -0.02128958 eigenvalues EBANDS = -2036.81945235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.17205766 eV energy without entropy = -371.15076808 energy(sigma->0) = -371.16496113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.1918503E+01 (-0.1839849E+01) number of electron 674.0000010 magnetization 57.1490642 augmentation part 201.0882286 magnetization 40.9450529 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.717372 electrons x Angstroem Tr[quadrupol] -14412.868676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015055 eV added-field ion interaction -36.117594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30168E+01 rms(broyden)= 0.30164E+01 rms(prec ) = 0.33453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6777 2.0341 0.6482 0.4911 0.4911 0.1184 0.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.51966204 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403863.43165277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08732223 PAW double counting = 61140.20610557 -59516.55506837 entropy T*S EENTRO = -0.00737512 eigenvalues EBANDS = -2232.45784346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.09056033 eV energy without entropy = -373.08318521 energy(sigma->0) = -373.08810196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10108 total energy-change (2. order) : 0.4695796E+00 (-0.4717498E+00) number of electron 674.0000010 magnetization 55.4464740 augmentation part 201.2379374 magnetization 37.7186100 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126840 electrons x Angstroem Tr[quadrupol] -14413.484049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -4.872272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25178E+01 rms(broyden)= 0.25177E+01 rms(prec ) = 0.32385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 2.1783 0.7265 0.5299 0.5299 0.1183 0.2998 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77956843 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403864.19554906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91341895 PAW double counting = 61649.27242626 -60029.90159887 entropy T*S EENTRO = -0.00332004 eigenvalues EBANDS = -2258.03421591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.62098069 eV energy without entropy = -372.61766064 energy(sigma->0) = -372.61987401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.1626511E+01 (-0.3242498E+00) number of electron 674.0000010 magnetization 53.9276642 augmentation part 200.8328407 magnetization 38.2480864 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.009631 electrons x Angstroem Tr[quadrupol] -14409.795236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.398681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14973E+01 rms(broyden)= 0.14972E+01 rms(prec ) = 0.15995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6704 2.1444 0.6261 0.6261 0.6417 0.6417 0.1183 0.2825 0.2825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25362682 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403825.62587095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.14095377 PAW double counting = 62148.57053409 -60533.67751345 entropy T*S EENTRO = -0.00975407 eigenvalues EBANDS = -2294.44775785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.24749207 eV energy without entropy = -374.23773801 energy(sigma->0) = -374.24424072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.4850240E+01 (-0.1573397E+00) number of electron 674.0000010 magnetization 52.7072911 augmentation part 200.6600497 magnetization 37.2296240 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.020374 electrons x Angstroem Tr[quadrupol] -14406.798181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.478671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15964E+01 rms(broyden)= 0.15964E+01 rms(prec ) = 0.18625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6490 2.0577 0.8827 0.8827 0.5232 0.5232 0.1183 0.2943 0.2943 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17362753 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403781.59631873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.19921930 PAW double counting = 62099.82496958 -60483.33749464 entropy T*S EENTRO = -0.00787598 eigenvalues EBANDS = -2341.90214819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.09773158 eV energy without entropy = -379.08985560 energy(sigma->0) = -379.09510625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.2028175E+01 (-0.8234845E-01) number of electron 674.0000010 magnetization 50.4753906 augmentation part 200.5744496 magnetization 34.7702916 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.036089 electrons x Angstroem Tr[quadrupol] -14405.928576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -0.847895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14021E+01 rms(broyden)= 0.14021E+01 rms(prec ) = 0.17191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6677 1.9979 1.1191 1.1191 0.4764 0.4764 0.5040 0.1183 0.3270 0.3270 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80437765 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403771.79679146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.06921356 PAW double counting = 61952.15874203 -60333.05926163 entropy T*S EENTRO = -0.01067292 eigenvalues EBANDS = -2354.83980294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.12590616 eV energy without entropy = -381.11523323 energy(sigma->0) = -381.12234852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.5810307E+01 (-0.1671036E+00) number of electron 674.0000010 magnetization 47.5226072 augmentation part 200.3506669 magnetization 32.2687659 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.072381 electrons x Angstroem Tr[quadrupol] -14405.096140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction 1.700555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13910E+01 rms(broyden)= 0.13910E+01 rms(prec ) = 0.16889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 1.9464 1.3526 1.3526 0.6795 0.5188 0.5188 0.1183 0.3450 0.2817 0.2817 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35271273 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403770.39743168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33081003 PAW double counting = 61913.82984193 -60292.93194852 entropy T*S EENTRO = -0.01263561 eigenvalues EBANDS = -2362.65585116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.93621273 eV energy without entropy = -386.92357712 energy(sigma->0) = -386.93200086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.4076215E+01 (-0.1683729E+00) number of electron 674.0000010 magnetization 45.4839026 augmentation part 200.1621179 magnetization 30.5533119 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.260284 electrons x Angstroem Tr[quadrupol] -14404.713859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001982 eV added-field ion interaction 13.104551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90699E+00 rms(broyden)= 0.90696E+00 rms(prec ) = 0.10702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 2.0430 2.0430 1.0915 0.7180 0.5414 0.5414 0.4609 0.1183 0.3035 0.3035 0.2909 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.75488036 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403770.36154320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11472219 PAW double counting = 61925.61099060 -60303.75823919 entropy T*S EENTRO = -0.01122045 eigenvalues EBANDS = -2375.91030711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.01242725 eV energy without entropy = -391.00120680 energy(sigma->0) = -391.00868710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.2999227E+01 (-0.6792373E-01) number of electron 674.0000010 magnetization 43.9939849 augmentation part 200.1835120 magnetization 29.9111007 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.361886 electrons x Angstroem Tr[quadrupol] -14404.051548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003831 eV added-field ion interaction 20.379397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74323E+00 rms(broyden)= 0.74321E+00 rms(prec ) = 0.82189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 2.0695 2.0695 1.0120 0.8032 0.5585 0.5585 0.3984 0.3984 0.1183 0.3192 0.3192 0.2406 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.02787617 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403751.31614301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.70949825 PAW double counting = 61880.39167301 -60258.19053626 entropy T*S EENTRO = -0.00901587 eigenvalues EBANDS = -2403.17329575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.01165392 eV energy without entropy = -394.00263804 energy(sigma->0) = -394.00864863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) :-0.1763808E+01 (-0.2223943E-01) number of electron 674.0000010 magnetization 41.4060393 augmentation part 200.2578997 magnetization 27.8869005 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.421574 electrons x Angstroem Tr[quadrupol] -14403.294880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005199 eV added-field ion interaction 24.998490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67954E+00 rms(broyden)= 0.67954E+00 rms(prec ) = 0.74759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7201 2.4007 1.7681 0.9712 0.9712 0.7036 0.7036 0.5239 0.5239 0.1183 0.3418 0.2961 0.2961 0.2662 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.64560185 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403730.63606757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.27351135 PAW double counting = 61858.66297511 -60236.57547954 entropy T*S EENTRO = -0.01231017 eigenvalues EBANDS = -2428.68198240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.77546183 eV energy without entropy = -395.76315166 energy(sigma->0) = -395.77135844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11412 total energy-change (2. order) :-0.2399522E+01 (-0.4952229E-01) number of electron 674.0000010 magnetization 38.0650115 augmentation part 200.3370828 magnetization 25.5977175 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.484206 electrons x Angstroem Tr[quadrupol] -14402.578131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006859 eV added-field ion interaction 31.601825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70019E+00 rms(broyden)= 0.70019E+00 rms(prec ) = 0.76817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7419 2.6114 1.7137 1.2691 1.2691 0.6988 0.6988 0.5271 0.5271 0.1183 0.3759 0.3002 0.3002 0.2817 0.1959 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.24727689 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403708.43069964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.56404389 PAW double counting = 61824.28448730 -60202.18209859 entropy T*S EENTRO = -0.01044707 eigenvalues EBANDS = -2458.19583578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.17498345 eV energy without entropy = -398.16453638 energy(sigma->0) = -398.17150110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11968 total energy-change (2. order) :-0.2625726E+01 (-0.6593514E-01) number of electron 674.0000010 magnetization 33.1653109 augmentation part 200.3669586 magnetization 21.8371974 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.567882 electrons x Angstroem Tr[quadrupol] -14401.688852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009435 eV added-field ion interaction 33.674231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58423E+00 rms(broyden)= 0.58422E+00 rms(prec ) = 0.62214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 3.0526 2.0849 1.4862 1.4862 0.7328 0.7328 0.5369 0.5369 0.5796 0.1183 0.3443 0.3054 0.3054 0.2602 0.1957 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.31710711 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403689.14158456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.65749691 PAW double counting = 61764.37443090 -60141.91477167 entropy T*S EENTRO = -0.01126867 eigenvalues EBANDS = -2480.63040897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.80070941 eV energy without entropy = -400.78944074 energy(sigma->0) = -400.79695319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12975 total energy-change (2. order) :-0.4453428E+01 (-0.1332120E+00) number of electron 674.0000010 magnetization 27.9419665 augmentation part 200.2577621 magnetization 18.2851463 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.600035 electrons x Angstroem Tr[quadrupol] -14401.031994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010533 eV added-field ion interaction 24.839160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46790E+00 rms(broyden)= 0.46789E+00 rms(prec ) = 0.47606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 4.0240 2.2595 1.6038 1.6038 0.7792 0.7792 0.5374 0.5374 0.5463 0.4632 0.1183 0.3050 0.3050 0.3167 0.2615 0.1974 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.48093788 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403681.28594704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27565467 PAW double counting = 61619.56646650 -59995.83757042 entropy T*S EENTRO = -0.01425471 eigenvalues EBANDS = -2481.98771403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.25413760 eV energy without entropy = -405.23988289 energy(sigma->0) = -405.24938603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12854 total energy-change (2. order) :-0.3959019E+01 (-0.1268538E+00) number of electron 674.0000010 magnetization 24.4832198 augmentation part 200.1028234 magnetization 16.7954243 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.533430 electrons x Angstroem Tr[quadrupol] -14401.295837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008325 eV added-field ion interaction 18.898878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44152E+00 rms(broyden)= 0.44151E+00 rms(prec ) = 0.45409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8907 4.5496 2.4074 1.6649 1.6649 0.8145 0.8145 0.5366 0.5366 0.5383 0.5383 0.1183 0.3058 0.3058 0.3080 0.2867 0.2516 0.1968 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.54286400 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403682.76308515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12602373 PAW double counting = 61478.91662841 -59854.20605390 entropy T*S EENTRO = -0.02192277 eigenvalues EBANDS = -2476.35590074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21315687 eV energy without entropy = -409.19123410 energy(sigma->0) = -409.20584928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.1721410E+01 (-0.5091374E-01) number of electron 674.0000010 magnetization 23.5987540 augmentation part 200.0302601 magnetization 17.5940200 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.425099 electrons x Angstroem Tr[quadrupol] -14402.041105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005287 eV added-field ion interaction 15.060822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47846E+00 rms(broyden)= 0.47846E+00 rms(prec ) = 0.49037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 4.5218 2.3639 1.6519 1.6519 0.8101 0.8101 0.5368 0.5368 0.5453 0.5453 0.1183 0.3058 0.3058 0.3150 0.2831 0.2534 0.1968 0.1942 0.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70784648 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403690.11241436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72134628 PAW double counting = 61403.05185872 -59778.10546714 entropy T*S EENTRO = -0.03072065 eigenvalues EBANDS = -2465.71530534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93456646 eV energy without entropy = -410.90384581 energy(sigma->0) = -410.92432624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.4142632E+00 (-0.4564629E-02) number of electron 674.0000010 magnetization 25.0971352 augmentation part 200.0178210 magnetization 19.5482260 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.429121 electrons x Angstroem Tr[quadrupol] -14403.082796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005387 eV added-field ion interaction 31.847691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47778E+00 rms(broyden)= 0.47778E+00 rms(prec ) = 0.49533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 4.6652 2.2308 1.5971 1.5971 0.9477 0.8082 0.8082 0.5366 0.5366 0.5892 0.5892 0.1183 0.3077 0.3077 0.3195 0.3195 0.2592 0.1959 0.1991 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.49461518 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403693.56392614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36401553 PAW double counting = 61385.38771437 -59760.41168376 entropy T*S EENTRO = -0.03121139 eigenvalues EBANDS = -2479.13664304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34882970 eV energy without entropy = -411.31761831 energy(sigma->0) = -411.33842591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10488 total energy-change (2. order) : 0.4329689E+00 (-0.5301478E-02) number of electron 674.0000010 magnetization 28.2908870 augmentation part 200.0544782 magnetization 21.8462236 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.486918 electrons x Angstroem Tr[quadrupol] -14402.130495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006936 eV added-field ion interaction 25.967696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48251E+00 rms(broyden)= 0.48251E+00 rms(prec ) = 0.51083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 4.8956 2.2523 2.2013 1.5514 1.5514 0.8405 0.8405 0.5362 0.5362 0.6345 0.6345 0.1183 0.3793 0.3474 0.3036 0.3036 0.2682 0.2595 0.1973 0.1933 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.61307107 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403685.25753678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77795434 PAW double counting = 61414.83660928 -59789.93207513 entropy T*S EENTRO = -0.02897948 eigenvalues EBANDS = -2481.47319366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91586082 eV energy without entropy = -410.88688133 energy(sigma->0) = -410.90620099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12280 total energy-change (2. order) : 0.5891789E+00 (-0.1701252E-01) number of electron 674.0000010 magnetization 32.7253704 augmentation part 200.1250488 magnetization 24.4383693 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.643533 electrons x Angstroem Tr[quadrupol] -14400.826224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012116 eV added-field ion interaction 28.559912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54057E+00 rms(broyden)= 0.54056E+00 rms(prec ) = 0.63621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 5.0842 4.2450 2.3355 1.5751 1.5751 0.9150 0.9150 0.5366 0.5366 0.6591 0.6591 0.5047 0.1183 0.3795 0.3077 0.3077 0.3131 0.2623 0.2496 0.1969 0.1940 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.20010780 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403664.41527808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57281928 PAW double counting = 61460.76582916 -59835.98864434 entropy T*S EENTRO = -0.01344152 eigenvalues EBANDS = -2504.99636376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32668191 eV energy without entropy = -410.31324039 energy(sigma->0) = -410.32220140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12188 total energy-change (2. order) : 0.2887603E+00 (-0.1553327E-01) number of electron 674.0000010 magnetization 34.1220946 augmentation part 200.1587276 magnetization 24.2749676 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.741397 electrons x Angstroem Tr[quadrupol] -14399.421852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016081 eV added-field ion interaction 30.691035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64388E+00 rms(broyden)= 0.64387E+00 rms(prec ) = 0.74527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 5.0310 4.7307 2.3451 1.5753 1.5753 0.9213 0.9213 0.5366 0.5366 0.6541 0.6541 0.4876 0.1183 0.3936 0.3080 0.3080 0.3120 0.2627 0.2505 0.1969 0.1942 0.1690 0.0939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.32726509 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403639.47261214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25680954 PAW double counting = 61479.46494067 -59854.69349612 entropy T*S EENTRO = -0.01299626 eigenvalues EBANDS = -2532.45612200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03792166 eV energy without entropy = -410.02492540 energy(sigma->0) = -410.03358957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.1871747E+00 (-0.1928245E-02) number of electron 674.0000010 magnetization 24.3157638 augmentation part 200.1717002 magnetization 14.1378225 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.787927 electrons x Angstroem Tr[quadrupol] -14398.920882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018163 eV added-field ion interaction 32.617214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68783E+00 rms(broyden)= 0.68782E+00 rms(prec ) = 0.79016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 6.6035 2.3756 1.6043 1.6043 1.6443 1.6443 0.9004 0.9004 0.5367 0.5367 0.6778 0.6778 0.5716 0.4515 0.1183 0.3073 0.3073 0.3206 0.3206 0.2613 0.2450 0.1968 0.1936 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.25136240 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403631.24467370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54171430 PAW double counting = 61491.15444969 -59866.38026642 entropy T*S EENTRO = -0.01162648 eigenvalues EBANDS = -2542.70999629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85074696 eV energy without entropy = -409.83912048 energy(sigma->0) = -409.84687147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15403 total energy-change (2. order) :-0.1025534E+01 (-0.8614978E-01) number of electron 674.0000010 magnetization 17.5783706 augmentation part 200.1092771 magnetization 10.6828291 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.424842 electrons x Angstroem Tr[quadrupol] -14403.247873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005280 eV added-field ion interaction 32.797670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58074E+00 rms(broyden)= 0.58071E+00 rms(prec ) = 0.65045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 10.1975 2.3359 1.8979 1.8979 1.7327 1.7327 0.9776 0.9776 0.5367 0.5367 0.6798 0.6798 0.5815 0.5815 0.1183 0.3387 0.3387 0.3062 0.3062 0.2747 0.2601 0.2407 0.1968 0.1936 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.44470107 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403684.82955049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17055749 PAW double counting = 61373.82468350 -59749.11245234 entropy T*S EENTRO = -0.02056716 eigenvalues EBANDS = -2488.90194307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87628145 eV energy without entropy = -410.85571428 energy(sigma->0) = -410.86942573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15090 total energy-change (2. order) :-0.8510300E+00 (-0.5148531E-01) number of electron 674.0000010 magnetization 9.3561524 augmentation part 200.0362654 magnetization 5.5555891 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.195706 electrons x Angstroem Tr[quadrupol] -14405.602687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001120 eV added-field ion interaction 17.444062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69379E+00 rms(broyden)= 0.69377E+00 rms(prec ) = 0.75072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 13.8535 2.2681 1.9027 1.9027 1.8048 1.8048 1.0362 1.0362 0.6917 0.6917 0.5367 0.5367 0.5880 0.5880 0.1183 0.3501 0.3501 0.3059 0.3059 0.3019 0.2611 0.2445 0.1968 0.1937 0.1706 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.09525274 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403721.39597083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29573207 PAW double counting = 61314.52138908 -59690.15696784 entropy T*S EENTRO = -0.01941625 eigenvalues EBANDS = -2436.61561996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72731144 eV energy without entropy = -411.70789519 energy(sigma->0) = -411.72083936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14930 total energy-change (2. order) :-0.9845609E+00 (-0.4164884E-01) number of electron 674.0000010 magnetization 4.4951153 augmentation part 199.9848245 magnetization 3.2203888 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.171936 electrons x Angstroem Tr[quadrupol] -14408.450428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000865 eV added-field ion interaction -8.656461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48921E+00 rms(broyden)= 0.48918E+00 rms(prec ) = 0.50872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 16.2142 2.2149 1.8785 1.8785 1.8034 1.8034 1.0431 1.0431 0.6879 0.6879 0.5365 0.5365 0.5925 0.5925 0.4486 0.1183 0.3786 0.3076 0.3076 0.3208 0.2749 0.2615 0.2422 0.1968 0.1936 0.1711 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.99498504 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403767.64662633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19821599 PAW double counting = 61266.60642107 -59642.81069738 entropy T*S EENTRO = 0.01308612 eigenvalues EBANDS = -2363.61554636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71187230 eV energy without entropy = -412.72495842 energy(sigma->0) = -412.71623434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12540 total energy-change (2. order) :-0.1072347E+01 (-0.1061708E-01) number of electron 674.0000010 magnetization 3.6998978 augmentation part 199.9895411 magnetization 2.9521048 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.295369 electrons x Angstroem Tr[quadrupol] -14410.279289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002552 eV added-field ion interaction -20.158622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38771E+00 rms(broyden)= 0.38770E+00 rms(prec ) = 0.44383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 16.4876 2.1818 1.9033 1.9033 1.7805 1.7805 1.0121 1.0121 0.6667 0.6667 0.5364 0.5364 0.6553 0.5682 0.1183 0.3582 0.3582 0.3543 0.3543 0.3035 0.3035 0.3067 0.2608 0.2438 0.1968 0.1937 0.1700 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.49113649 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403795.75090466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14634917 PAW double counting = 61245.23769008 -59621.78223238 entropy T*S EENTRO = 0.00712784 eigenvalues EBANDS = -2323.68167563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78421953 eV energy without entropy = -413.79134738 energy(sigma->0) = -413.78659548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.4657355E-01 (-0.9352299E-03) number of electron 674.0000010 magnetization 3.9655041 augmentation part 199.9978306 magnetization 3.3867226 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.311999 electrons x Angstroem Tr[quadrupol] -14410.298571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002848 eV added-field ion interaction -24.086207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35309E+00 rms(broyden)= 0.35309E+00 rms(prec ) = 0.39867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 16.9230 2.0601 2.0601 2.1248 1.8352 1.8352 0.8992 0.8992 0.9473 0.9473 0.5367 0.5367 0.6203 0.6203 0.6645 0.6120 0.1183 0.3843 0.3063 0.3063 0.3406 0.3184 0.2754 0.2615 0.2422 0.1968 0.1936 0.1705 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.56325634 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403796.41827098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06571385 PAW double counting = 61248.90059471 -59625.59414226 entropy T*S EENTRO = 0.00395623 eigenvalues EBANDS = -2318.90019052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83079308 eV energy without entropy = -413.83474931 energy(sigma->0) = -413.83211182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10925 total energy-change (2. order) :-0.3759514E+00 (-0.1568570E-02) number of electron 674.0000010 magnetization 4.1960936 augmentation part 200.0233224 magnetization 3.5846851 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.306002 electrons x Angstroem Tr[quadrupol] -14409.770029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002739 eV added-field ion interaction -25.449275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30353E+00 rms(broyden)= 0.30353E+00 rms(prec ) = 0.32630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 18.9595 2.2582 2.2582 1.9430 1.9430 1.9514 1.0916 1.0916 1.0175 1.0175 0.5366 0.5366 0.6640 0.6640 0.5751 0.5751 0.4639 0.1183 0.3631 0.3068 0.3068 0.3238 0.2866 0.2609 0.2428 0.2256 0.1968 0.1936 0.1704 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.20029691 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403783.38367175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61411640 PAW double counting = 61274.28983399 -59651.28508761 entropy T*S EENTRO = 0.00368935 eigenvalues EBANDS = -2330.19421128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20674443 eV energy without entropy = -414.21043378 energy(sigma->0) = -414.20797422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12022 total energy-change (2. order) :-0.6176652E+00 (-0.3500272E-02) number of electron 674.0000010 magnetization 3.6349614 augmentation part 200.0664601 magnetization 2.9967880 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.319908 electrons x Angstroem Tr[quadrupol] -14409.374645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002994 eV added-field ion interaction -26.605744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27800E+00 rms(broyden)= 0.27799E+00 rms(prec ) = 0.30121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 20.3282 2.1251 2.1251 2.1737 2.1737 1.6515 1.1111 1.1111 1.0831 1.0831 0.5366 0.5366 0.6795 0.6795 0.5564 0.5386 0.5386 0.1183 0.3738 0.3067 0.3067 0.3164 0.3164 0.2785 0.2614 0.2426 0.1968 0.1936 0.1886 0.1705 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.04357338 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403764.27305414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85617460 PAW double counting = 61320.06446845 -59697.68630114 entropy T*S EENTRO = 0.00358948 eigenvalues EBANDS = -2347.38114982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82440965 eV energy without entropy = -414.82799912 energy(sigma->0) = -414.82560614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.8754363E-01 (-0.1190187E-02) number of electron 674.0000010 magnetization 2.7015644 augmentation part 200.0793410 magnetization 2.1791223 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.346524 electrons x Angstroem Tr[quadrupol] -14409.710482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003513 eV added-field ion interaction -27.785438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22511E+00 rms(broyden)= 0.22511E+00 rms(prec ) = 0.24573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.4834 2.3947 2.3947 1.9033 1.9033 1.3934 1.2065 1.2065 1.1446 1.1446 0.7288 0.7288 0.5366 0.5366 0.5798 0.5798 0.5632 0.4846 0.1183 0.3587 0.3350 0.3061 0.3061 0.2924 0.2607 0.2504 0.2413 0.1968 0.1936 0.1706 0.1663 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.86335967 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403763.04267415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65954340 PAW double counting = 61336.67357676 -59714.63275162 entropy T*S EENTRO = 0.00225174 eigenvalues EBANDS = -2346.98354863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91195328 eV energy without entropy = -414.91420502 energy(sigma->0) = -414.91270386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) :-0.1063964E+00 (-0.1264715E-02) number of electron 674.0000010 magnetization 2.1635323 augmentation part 200.0952921 magnetization 1.8305894 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.368053 electrons x Angstroem Tr[quadrupol] -14410.125849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003963 eV added-field ion interaction -28.413583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16708E+00 rms(broyden)= 0.16708E+00 rms(prec ) = 0.18533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 22.3021 2.4591 2.4591 1.5907 1.5907 1.4914 1.4914 1.4620 1.0848 1.0848 0.8244 0.8244 0.5366 0.5366 0.6278 0.6278 0.5752 0.5752 0.1183 0.3755 0.3663 0.3064 0.3064 0.3252 0.2870 0.2615 0.2448 0.2401 0.1968 0.1936 0.1705 0.1678 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.23476536 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403762.92304971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42185535 PAW double counting = 61347.86594331 -59726.14744802 entropy T*S EENTRO = 0.00064941 eigenvalues EBANDS = -2346.01935493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01834968 eV energy without entropy = -415.01899908 energy(sigma->0) = -415.01856614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.2755510E+00 (-0.8284915E-03) number of electron 674.0000010 magnetization 1.9045177 augmentation part 200.1158765 magnetization 1.6792179 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.367596 electrons x Angstroem Tr[quadrupol] -14409.962299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003953 eV added-field ion interaction -27.281544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12246E+00 rms(broyden)= 0.12246E+00 rms(prec ) = 0.13087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 22.6746 2.4368 2.4368 1.7592 1.6811 1.6811 1.5171 1.5171 0.9346 0.9346 0.9148 0.9148 0.5366 0.5366 0.6529 0.6529 0.5797 0.5797 0.1183 0.4076 0.3586 0.3065 0.3065 0.3281 0.3281 0.2904 0.2608 0.2443 0.2384 0.1968 0.1936 0.1705 0.1668 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.36681386 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403751.15018967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03644394 PAW double counting = 61355.25613801 -59733.69345508 entropy T*S EENTRO = -0.00053409 eigenvalues EBANDS = -2358.65740719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29390067 eV energy without entropy = -415.29336658 energy(sigma->0) = -415.29372264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.1999154E+00 (-0.3760520E-03) number of electron 674.0000010 magnetization 1.7692742 augmentation part 200.1275038 magnetization 1.5964518 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.354382 electrons x Angstroem Tr[quadrupol] -14409.667505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003674 eV added-field ion interaction -25.243485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10582E+00 rms(broyden)= 0.10582E+00 rms(prec ) = 0.11263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 22.8442 2.5476 2.5476 2.0266 1.6525 1.6525 1.5427 1.5427 0.9324 0.9324 0.9415 0.9415 0.6783 0.6783 0.5366 0.5366 0.5463 0.5463 0.4718 0.4718 0.1183 0.3671 0.3313 0.3062 0.3062 0.2915 0.2616 0.2581 0.2419 0.2354 0.1968 0.1936 0.1705 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.40515169 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403738.62219538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78142959 PAW double counting = 61356.43326459 -59734.84896786 entropy T*S EENTRO = -0.00063938 eigenvalues EBANDS = -2373.19014887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49381606 eV energy without entropy = -415.49317668 energy(sigma->0) = -415.49360294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.8829879E-01 (-0.2328498E-03) number of electron 674.0000010 magnetization 1.4149942 augmentation part 200.1325592 magnetization 1.2639641 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.333655 electrons x Angstroem Tr[quadrupol] -14409.406105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003257 eV added-field ion interaction -22.771562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99136E-01 rms(broyden)= 0.99136E-01 rms(prec ) = 0.10655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 23.0539 2.9365 2.9365 2.2445 1.6196 1.6196 1.5955 1.5955 0.9867 0.9867 0.9267 0.9267 0.7348 0.7348 0.5366 0.5366 0.6195 0.5770 0.5770 0.4581 0.1183 0.3643 0.3340 0.3064 0.3064 0.3051 0.2872 0.2610 0.2439 0.2395 0.1968 0.1936 0.1705 0.1667 0.1667 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.87749251 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403728.57386499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66182325 PAW double counting = 61358.31611572 -59736.68582129 entropy T*S EENTRO = -0.00081289 eigenvalues EBANDS = -2385.72533672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58211485 eV energy without entropy = -415.58130196 energy(sigma->0) = -415.58184389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12563 total energy-change (2. order) :-0.1219509E+00 (-0.8978420E-03) number of electron 674.0000010 magnetization 1.1146148 augmentation part 200.1457986 magnetization 1.0169079 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.274239 electrons x Angstroem Tr[quadrupol] -14408.837061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002200 eV added-field ion interaction -12.170664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68890E-01 rms(broyden)= 0.68888E-01 rms(prec ) = 0.74791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 23.2277 3.2928 3.2928 2.2942 1.6675 1.6675 1.5910 1.5910 1.0147 1.0147 1.0486 0.7915 0.7915 0.7958 0.5366 0.5366 0.6067 0.6067 0.5780 0.5780 0.1183 0.3935 0.3684 0.3064 0.3064 0.3263 0.2967 0.2829 0.2612 0.2438 0.2383 0.1968 0.1936 0.1705 0.1662 0.1675 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.47944707 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403701.67135100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44682037 PAW double counting = 61370.12663920 -59748.46097745 entropy T*S EENTRO = -0.00121417 eigenvalues EBANDS = -2423.17171934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70406577 eV energy without entropy = -415.70285161 energy(sigma->0) = -415.70366105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12618 total energy-change (2. order) :-0.7260104E-01 (-0.9129726E-03) number of electron 674.0000010 magnetization 0.7048028 augmentation part 200.1672634 magnetization 0.6385433 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.198754 electrons x Angstroem Tr[quadrupol] -14407.804700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction -8.820682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45987E-01 rms(broyden)= 0.45982E-01 rms(prec ) = 0.48917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 23.5460 3.4346 3.4346 2.5080 1.6884 1.6884 1.5811 1.5811 1.3630 1.0215 1.0215 0.8701 0.8701 0.7623 0.5366 0.5366 0.6720 0.6720 0.5834 0.5834 0.4528 0.1183 0.3582 0.3582 0.3064 0.3064 0.3243 0.2909 0.2798 0.2611 0.2437 0.2381 0.1968 0.1936 0.1705 0.1676 0.1676 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.83047352 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403673.51337297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27099902 PAW double counting = 61385.61327674 -59764.01448791 entropy T*S EENTRO = -0.00186469 eigenvalues EBANDS = -2454.50998008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77666681 eV energy without entropy = -415.77480212 energy(sigma->0) = -415.77604525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12698 total energy-change (2. order) :-0.7538456E-01 (-0.9406469E-03) number of electron 674.0000010 magnetization 0.4491161 augmentation part 200.1952115 magnetization 0.4227333 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.119684 electrons x Angstroem Tr[quadrupol] -14406.540092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -3.526082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46269E-01 rms(broyden)= 0.46264E-01 rms(prec ) = 0.49835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 23.7929 5.1722 2.6625 2.6625 1.9905 1.6869 1.6869 1.4601 1.4601 1.0106 1.0106 0.9001 0.9001 0.5366 0.5366 0.7160 0.7160 0.7033 0.5895 0.5895 0.5317 0.4287 0.1183 0.3706 0.3064 0.3064 0.3246 0.3246 0.2893 0.2740 0.2612 0.2436 0.2382 0.1968 0.1936 0.1705 0.1676 0.1676 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12580983 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403639.36716647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09884621 PAW double counting = 61397.25895128 -59775.71186034 entropy T*S EENTRO = -0.00200438 eigenvalues EBANDS = -2493.80291706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85205138 eV energy without entropy = -415.85004700 energy(sigma->0) = -415.85138325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12832 total energy-change (2. order) :-0.4865268E-01 (-0.1124240E-02) number of electron 674.0000010 magnetization 0.5158693 augmentation part 200.2160461 magnetization 0.4916053 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.043441 electrons x Angstroem Tr[quadrupol] -14404.754797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -3.094426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47258E-01 rms(broyden)= 0.47254E-01 rms(prec ) = 0.54883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 23.8363 6.1811 2.7149 2.7149 2.4695 1.6890 1.6890 1.4452 1.4452 1.0138 1.0138 0.9695 0.9695 0.7742 0.7742 0.5366 0.5366 0.6364 0.6364 0.5652 0.5652 0.5165 0.1183 0.3695 0.3695 0.3064 0.3064 0.3281 0.3003 0.2878 0.2610 0.2673 0.2436 0.2381 0.1968 0.1936 0.1705 0.1676 0.1676 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55783026 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403602.80956456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98896939 PAW double counting = 61405.77181593 -59784.18596365 entropy T*S EENTRO = -0.00156630 eigenvalues EBANDS = -2530.77051468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90070406 eV energy without entropy = -415.89913776 energy(sigma->0) = -415.90018196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11767 total energy-change (2. order) :-0.6161758E-01 (-0.5083322E-03) number of electron 674.0000010 magnetization 0.4659947 augmentation part 200.2167857 magnetization 0.3995369 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.018338 electrons x Angstroem Tr[quadrupol] -14403.957097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.868535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35744E-01 rms(broyden)= 0.35742E-01 rms(prec ) = 0.38369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 23.9214 6.7556 3.0357 2.6104 2.6104 1.6892 1.6892 1.4590 1.4590 1.0138 1.0138 1.0414 1.0414 0.7999 0.7999 0.5366 0.5366 0.6486 0.6486 0.5741 0.5741 0.5112 0.4436 0.1183 0.3730 0.3063 0.3063 0.3357 0.3357 0.2883 0.2883 0.2604 0.2592 0.2436 0.2383 0.1968 0.1936 0.1705 0.1676 0.1676 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52083625 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403585.72699220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92366512 PAW double counting = 61410.25656246 -59788.62673138 entropy T*S EENTRO = -0.00144828 eigenvalues EBANDS = -2551.85650317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96232164 eV energy without entropy = -415.96087337 energy(sigma->0) = -415.96183889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.6120863E-01 (-0.2577464E-03) number of electron 674.0000010 magnetization 0.0764690 augmentation part 200.2109171 magnetization 0.0096028 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.023767 electrons x Angstroem Tr[quadrupol] -14403.686564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.842038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28511E-01 rms(broyden)= 0.28510E-01 rms(prec ) = 0.31139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 24.2177 7.4443 2.8542 2.8542 2.6837 1.6856 1.6856 1.4607 1.4607 1.1867 1.1867 1.0114 1.0114 0.7855 0.7855 0.5366 0.5366 0.6926 0.6575 0.6575 0.5644 0.5644 0.5428 0.1183 0.3866 0.3657 0.3064 0.3064 0.3295 0.3153 0.2896 0.2785 0.2609 0.2484 0.2438 0.2381 0.1968 0.1936 0.1705 0.1676 0.1676 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49433204 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403581.96903658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87112900 PAW double counting = 61409.76915078 -59788.13692703 entropy T*S EENTRO = -0.00133674 eigenvalues EBANDS = -2555.59913128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02353027 eV energy without entropy = -416.02219353 energy(sigma->0) = -416.02308469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.3623375E-01 (-0.3013425E-03) number of electron 674.0000010 magnetization -0.1092931 augmentation part 200.2029350 magnetization -0.0982090 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.005573 electrons x Angstroem Tr[quadrupol] -14403.675442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.396977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19833E-01 rms(broyden)= 0.19832E-01 rms(prec ) = 0.21522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 24.3690 7.9648 3.0331 3.0331 2.3321 1.6850 1.6850 1.5175 1.5175 1.2323 1.2323 1.0124 1.0124 0.7988 0.7988 0.5366 0.5366 0.7249 0.7249 0.5689 0.5689 0.6049 0.6049 0.5526 0.1183 0.3701 0.3701 0.3064 0.3064 0.3268 0.3140 0.2896 0.2760 0.2611 0.2381 0.2437 0.2458 0.1968 0.1936 0.1705 0.1676 0.1676 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25533302 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403584.05395562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83714637 PAW double counting = 61404.25907349 -59782.65283801 entropy T*S EENTRO = -0.00149163 eigenvalues EBANDS = -2552.25132119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05976402 eV energy without entropy = -416.05827239 energy(sigma->0) = -416.05926681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) :-0.3137507E-01 (-0.1443746E-03) number of electron 674.0000010 magnetization -0.1884182 augmentation part 200.1991028 magnetization -0.1373224 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.010307 electrons x Angstroem Tr[quadrupol] -14403.668382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.518924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18460E-01 rms(broyden)= 0.18459E-01 rms(prec ) = 0.20630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 24.4889 8.4814 3.1082 3.1082 2.3465 1.6848 1.6848 1.6145 1.6145 1.3473 1.3473 1.0134 1.0134 0.9161 0.9161 0.7634 0.7634 0.5366 0.5366 0.6198 0.6198 0.5836 0.5836 0.4837 0.4287 0.1183 0.3696 0.3696 0.3317 0.3064 0.3064 0.3058 0.2909 0.2753 0.2611 0.2381 0.2444 0.2444 0.1968 0.1936 0.1705 0.1676 0.1676 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13338379 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403584.00889317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80714198 PAW double counting = 61401.86205421 -59780.25817049 entropy T*S EENTRO = -0.00137424 eigenvalues EBANDS = -2552.17357071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09113909 eV energy without entropy = -416.08976485 energy(sigma->0) = -416.09068101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11677 total energy-change (2. order) :-0.5610026E-01 (-0.1807840E-03) number of electron 674.0000010 magnetization -0.2601281 augmentation part 200.1951175 magnetization -0.1946697 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.022282 electrons x Angstroem Tr[quadrupol] -14403.485454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.786641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14445E-01 rms(broyden)= 0.14445E-01 rms(prec ) = 0.15182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 24.8432 8.5586 2.9486 2.2729 2.1245 2.1245 1.6658 1.6658 1.2082 1.1311 1.1311 1.0063 1.0063 0.7781 0.7781 0.6213 0.6213 0.5599 0.5599 0.5570 0.0856 0.3770 0.3597 0.3597 0.3334 0.3334 0.3153 0.1701 0.1658 0.1678 0.1671 0.1963 0.1934 0.2941 0.2825 0.2739 0.2601 0.2373 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86565535 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403583.07741830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75657603 PAW double counting = 61400.80557463 -59779.20038979 entropy T*S EENTRO = -0.00140483 eigenvalues EBANDS = -2551.84412200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14723935 eV energy without entropy = -416.14583452 energy(sigma->0) = -416.14677107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11772 total energy-change (2. order) :-0.4772419E-01 (-0.1242662E-03) number of electron 674.0000010 magnetization -0.1606346 augmentation part 200.1875415 magnetization -0.0849036 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.046973 electrons x Angstroem Tr[quadrupol] -14403.620277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -2.785382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15027E-01 rms(broyden)= 0.15025E-01 rms(prec ) = 0.16735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 24.7798 9.5401 2.9784 2.2617 2.2617 2.2818 1.6598 1.6598 1.3049 1.0248 1.0248 1.1095 1.1095 0.7927 0.7927 0.6188 0.6188 0.6151 0.6151 0.5154 0.5154 0.0861 0.3736 0.3736 0.1701 0.1658 0.1678 0.1671 0.1934 0.1963 0.3189 0.3189 0.3301 0.3155 0.2927 0.2773 0.2740 0.2608 0.2370 0.2433 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86686442 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403588.05144996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72878598 PAW double counting = 61395.15385181 -59773.52717384 entropy T*S EENTRO = -0.00133973 eigenvalues EBANDS = -2545.91279175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19496353 eV energy without entropy = -416.19362380 energy(sigma->0) = -416.19451696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11026 total energy-change (2. order) :-0.3821547E-01 (-0.4781033E-04) number of electron 674.0000010 magnetization -0.0690596 augmentation part 200.1856270 magnetization -0.0176661 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.052282 electrons x Angstroem Tr[quadrupol] -14403.582007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -2.632256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12005E-01 rms(broyden)= 0.12004E-01 rms(prec ) = 0.15623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 24.6853 10.3087 2.9775 2.3360 2.3360 2.2695 1.6310 1.6310 1.0493 1.0493 1.1936 1.0561 1.0561 0.9499 0.9499 0.7410 0.6223 0.6223 0.6432 0.5510 0.5510 0.0861 0.3842 0.3655 0.3655 0.1658 0.1678 0.1671 0.1702 0.1934 0.1963 0.3229 0.3229 0.3196 0.3093 0.2777 0.2777 0.2727 0.2606 0.2370 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01997526 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403587.70642331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69452168 PAW double counting = 61395.83400425 -59774.20315244 entropy T*S EENTRO = -0.00146554 eigenvalues EBANDS = -2546.41892845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23317900 eV energy without entropy = -416.23171346 energy(sigma->0) = -416.23269049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) :-0.1661150E-01 (-0.1891482E-04) number of electron 674.0000010 magnetization -0.0356125 augmentation part 200.1850209 magnetization -0.0064553 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.054695 electrons x Angstroem Tr[quadrupol] -14403.572889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -2.590524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77369E-02 rms(broyden)= 0.77366E-02 rms(prec ) = 0.10193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 24.6295 10.7337 2.9504 2.3534 2.2880 2.2880 1.6250 1.6250 1.1942 1.1942 1.2351 1.2351 0.9993 0.9993 0.8002 0.8002 0.7175 0.6272 0.6272 0.5546 0.5546 0.0858 0.4559 0.3722 0.3722 0.3527 0.1658 0.1678 0.1671 0.1700 0.1964 0.1934 0.3220 0.3220 0.3231 0.3064 0.2808 0.2808 0.2696 0.2600 0.2373 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06169918 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403587.84479018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68042055 PAW double counting = 61395.94707004 -59774.31165893 entropy T*S EENTRO = -0.00151714 eigenvalues EBANDS = -2546.32930357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24979050 eV energy without entropy = -416.24827336 energy(sigma->0) = -416.24928478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9163 total energy-change (2. order) :-0.6911210E-02 (-0.8411286E-05) number of electron 674.0000010 magnetization -0.0322711 augmentation part 200.1850501 magnetization -0.0141200 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.058633 electrons x Angstroem Tr[quadrupol] -14403.599547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -2.777056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49179E-02 rms(broyden)= 0.49176E-02 rms(prec ) = 0.60318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 24.5852 11.2107 2.9250 2.8521 2.0852 2.0852 1.6240 1.6240 1.6729 1.6729 1.1528 1.1528 0.9749 0.9749 0.8597 0.8270 0.8270 0.6230 0.6230 0.5613 0.5352 0.5352 0.0896 0.4264 0.3767 0.3767 0.1658 0.1678 0.1671 0.1700 0.1934 0.1964 0.3187 0.3187 0.3285 0.3204 0.2995 0.2871 0.2748 0.2600 0.2591 0.2373 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87515423 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403588.72048813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67567473 PAW double counting = 61395.28938830 -59773.65196347 entropy T*S EENTRO = -0.00153866 eigenvalues EBANDS = -2545.27121825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25670171 eV energy without entropy = -416.25516305 energy(sigma->0) = -416.25618882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9166 total energy-change (2. order) :-0.4021272E-02 (-0.7654529E-05) number of electron 674.0000010 magnetization 0.0112017 augmentation part 200.1852520 magnetization 0.0233871 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.065015 electrons x Angstroem Tr[quadrupol] -14403.627392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -3.467295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40314E-02 rms(broyden)= 0.40311E-02 rms(prec ) = 0.49779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 18.5796 9.4638 3.0956 2.2827 1.5069 1.5069 1.4322 1.4322 1.3012 1.3012 1.2952 1.0010 1.0010 0.8691 0.8691 0.6881 0.6881 0.5203 0.5203 0.4968 0.0820 0.3862 0.3862 0.3527 0.1936 0.1707 0.1659 0.1679 0.1679 0.2237 0.3248 0.3170 0.2982 0.2982 0.2834 0.2743 0.2533 0.2392 0.2443 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18489251 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403590.06272757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67393109 PAW double counting = 61394.26145418 -59772.62323085 entropy T*S EENTRO = -0.00157036 eigenvalues EBANDS = -2543.24176152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26072298 eV energy without entropy = -416.25915262 energy(sigma->0) = -416.26019953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7978 total energy-change (2. order) :-0.5491453E-03 (-0.3518059E-05) number of electron 674.0000010 magnetization 0.0134907 augmentation part 200.1860193 magnetization 0.0146953 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.066544 electrons x Angstroem Tr[quadrupol] -14403.613329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -3.945904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33409E-02 rms(broyden)= 0.33407E-02 rms(prec ) = 0.46561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 18.4792 9.5830 3.3827 2.2507 1.5694 1.5694 1.6666 1.6666 1.2769 1.1312 1.1312 1.0038 1.0038 0.9331 0.9331 0.7099 0.6798 0.6798 0.5295 0.5295 0.0815 0.4403 0.3887 0.3551 0.1935 0.1706 0.1659 0.1679 0.1679 0.3242 0.3242 0.3061 0.3061 0.2237 0.2828 0.2828 0.2738 0.2391 0.2448 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70627696 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403590.48012513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67608273 PAW double counting = 61394.28762864 -59772.64910929 entropy T*S EENTRO = -0.00157127 eigenvalues EBANDS = -2542.34874432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26127212 eV energy without entropy = -416.25970086 energy(sigma->0) = -416.26074837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7205 total energy-change (2. order) :-0.6581702E-03 (-0.2027899E-05) number of electron 674.0000010 magnetization 0.0150147 augmentation part 200.1857291 magnetization 0.0149520 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.069576 electrons x Angstroem Tr[quadrupol] -14403.619476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -4.540901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33551E-02 rms(broyden)= 0.33549E-02 rms(prec ) = 0.47006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 18.5475 9.7753 3.5220 2.2595 1.7522 1.7522 1.5623 1.5623 1.3442 1.1812 1.1812 1.0037 1.0037 1.0978 0.8486 0.8486 0.6877 0.6877 0.5248 0.5248 0.4804 0.0837 0.4101 0.3888 0.3551 0.1710 0.1659 0.1677 0.1677 0.1934 0.3231 0.3231 0.2229 0.3035 0.3035 0.2829 0.2829 0.2740 0.2390 0.2448 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11126790 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403591.22805145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67726680 PAW double counting = 61394.34237075 -59772.70509779 entropy T*S EENTRO = -0.00157801 eigenvalues EBANDS = -2541.00639805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26193029 eV energy without entropy = -416.26035228 energy(sigma->0) = -416.26140429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6949 total energy-change (2. order) :-0.4526915E-03 (-0.1383544E-05) number of electron 674.0000010 magnetization 0.0014587 augmentation part 200.1853933 magnetization 0.0002698 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.072401 electrons x Angstroem Tr[quadrupol] -14403.638870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -4.941291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29427E-02 rms(broyden)= 0.29425E-02 rms(prec ) = 0.42311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 18.5934 9.9230 3.9075 2.2436 1.9547 1.6009 1.6009 1.6433 1.6433 1.1921 1.1921 1.2090 0.9995 0.9995 0.8510 0.8510 0.6787 0.6787 0.6941 0.5246 0.5246 0.0862 0.4195 0.3889 0.1711 0.1659 0.1677 0.1677 0.1934 0.3550 0.3331 0.3303 0.2215 0.3154 0.2965 0.2965 0.2925 0.2781 0.2738 0.2390 0.2458 0.2458 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71086706 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403592.00142654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67867649 PAW double counting = 61394.48843368 -59772.85245367 entropy T*S EENTRO = -0.00158412 eigenvalues EBANDS = -2539.83318545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26238299 eV energy without entropy = -416.26079887 energy(sigma->0) = -416.26185495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7216 total energy-change (2. order) :-0.6244399E-03 (-0.1904438E-05) number of electron 674.0000010 magnetization -0.0027017 augmentation part 200.1854550 magnetization -0.0019553 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.075167 electrons x Angstroem Tr[quadrupol] -14403.658608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -5.354317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15853E-02 rms(broyden)= 0.15849E-02 rms(prec ) = 0.22748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 18.7080 10.4333 4.1802 2.2535 2.0104 1.6066 1.6066 1.7572 1.7572 1.1728 1.1728 1.0062 1.0062 1.1547 0.8848 0.8848 0.7776 0.6866 0.6866 0.5346 0.5346 0.5199 0.0879 0.4201 0.3884 0.3586 0.1710 0.1659 0.1676 0.1676 0.1931 0.3266 0.3266 0.2189 0.3017 0.3017 0.2911 0.2911 0.2674 0.2739 0.2390 0.2459 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.29782870 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403592.74430063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67936479 PAW double counting = 61394.33733804 -59772.70128607 entropy T*S EENTRO = -0.00158544 eigenvalues EBANDS = -2538.67865636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26300743 eV energy without entropy = -416.26142199 energy(sigma->0) = -416.26247895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6341 total energy-change (2. order) :-0.3781992E-03 (-0.8753352E-06) number of electron 674.0000010 magnetization 0.0034428 augmentation part 200.1855484 magnetization 0.0047594 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.076433 electrons x Angstroem Tr[quadrupol] -14403.718564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -4.532307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77775E-03 rms(broyden)= 0.77707E-03 rms(prec ) = 0.97829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 14.7853 10.3073 3.9761 1.7267 1.7267 1.9779 1.9779 2.0535 1.6369 1.0187 1.0187 0.9664 0.9664 0.9826 0.7461 0.7461 0.6767 0.5591 0.4855 0.0767 0.4280 0.3952 0.3642 0.1702 0.1661 0.1676 0.1672 0.2086 0.3167 0.3167 0.3119 0.2970 0.2916 0.2916 0.2742 0.2694 0.2388 0.2412 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11983343 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403593.10601397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67951965 PAW double counting = 61394.19413339 -59772.55741898 entropy T*S EENTRO = -0.00158629 eigenvalues EBANDS = -2539.14014241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26338563 eV energy without entropy = -416.26179934 energy(sigma->0) = -416.26285686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5603 total energy-change (2. order) :-0.2155117E-03 (-0.4591943E-06) number of electron 674.0000010 magnetization 0.0011467 augmentation part 200.1855030 magnetization 0.0009305 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.077322 electrons x Angstroem Tr[quadrupol] -14403.754336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -4.123611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51201E-03 rms(broyden)= 0.51105E-03 rms(prec ) = 0.59897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 14.8480 10.4835 3.9711 1.7530 1.7530 2.0847 2.0847 2.0472 1.5709 1.0085 1.0085 0.9759 0.9759 0.9725 0.7734 0.7734 0.7584 0.5797 0.0701 0.4884 0.4618 0.4169 0.3946 0.3633 0.1704 0.1661 0.1669 0.1675 0.2083 0.3264 0.3026 0.3026 0.2999 0.2954 0.2793 0.2739 0.2532 0.2378 0.2413 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52852472 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403593.43826189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67989450 PAW double counting = 61394.16082334 -59772.52383221 entropy T*S EENTRO = -0.00158957 eigenvalues EBANDS = -2539.21744957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26360114 eV energy without entropy = -416.26201156 energy(sigma->0) = -416.26307128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3914 total energy-change (2. order) :-0.8662078E-04 (-0.1353513E-06) number of electron 674.0000010 magnetization 0.0011401 augmentation part 200.1855076 magnetization 0.0015235 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.077917 electrons x Angstroem Tr[quadrupol] -14403.761212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -4.155388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25312E-03 rms(broyden)= 0.25128E-03 rms(prec ) = 0.31815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 14.9700 10.6819 4.0402 2.1851 2.1851 2.0214 1.7121 1.7121 1.3319 1.0112 1.0112 1.1910 1.1910 0.9561 0.9561 0.7420 0.7420 0.6624 0.5803 0.0714 0.4559 0.4376 0.3932 0.3670 0.3670 0.1704 0.1659 0.1675 0.1675 0.2066 0.3109 0.3109 0.3172 0.2923 0.2900 0.2774 0.2739 0.2379 0.2414 0.2456 0.2456 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.49674568 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403593.59922476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67995853 PAW double counting = 61394.14133971 -59772.50449287 entropy T*S EENTRO = -0.00158708 eigenvalues EBANDS = -2539.02471652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26368776 eV energy without entropy = -416.26210068 energy(sigma->0) = -416.26315873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3887 total energy-change (2. order) :-0.8173400E-04 (-0.1064992E-06) number of electron 674.0000010 magnetization 0.0011009 augmentation part 200.1855056 magnetization 0.0012857 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.078778 electrons x Angstroem Tr[quadrupol] -14403.760503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -4.436321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28906E-03 rms(broyden)= 0.28746E-03 rms(prec ) = 0.39300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 15.0009 10.7622 4.1409 2.3014 2.3014 2.0919 1.6987 1.6987 1.4581 1.4581 1.0155 1.0155 1.0550 0.9450 0.9450 0.7853 0.7853 0.7287 0.6062 0.5387 0.0650 0.4717 0.4320 0.3925 0.3675 0.3377 0.3377 0.1701 0.1659 0.1677 0.1674 0.2043 0.3031 0.3031 0.2909 0.2909 0.2749 0.2716 0.2477 0.2441 0.2441 0.2385 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.21580845 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403593.85690078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68024645 PAW double counting = 61394.09532109 -59772.45853811 entropy T*S EENTRO = -0.00158733 eigenvalues EBANDS = -2538.48640881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26376949 eV energy without entropy = -416.26218216 energy(sigma->0) = -416.26324038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3503 total energy-change (2. order) :-0.9684361E-04 (-0.7507692E-07) number of electron 674.0000010 magnetization 0.0007779 augmentation part 200.1855196 magnetization 0.0008740 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.079317 electrons x Angstroem Tr[quadrupol] -14403.754693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -4.703332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29969E-03 rms(broyden)= 0.29815E-03 rms(prec ) = 0.41850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 15.2389 10.7901 4.2161 2.4844 2.4844 2.1057 1.7204 1.7204 1.5456 1.5456 1.0164 1.0164 1.0121 1.0121 0.9271 0.9271 0.7550 0.7550 0.6433 0.5955 0.0663 0.4781 0.4176 0.4176 0.3859 0.3594 0.1701 0.1659 0.1676 0.1674 0.2030 0.3321 0.3276 0.3011 0.3011 0.2924 0.2924 0.2748 0.2711 0.2475 0.2439 0.2439 0.2403 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94879454 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403593.99997845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68029833 PAW double counting = 61394.05145308 -59772.41446306 entropy T*S EENTRO = -0.00158661 eigenvalues EBANDS = -2538.07667372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26386634 eV energy without entropy = -416.26227973 energy(sigma->0) = -416.26333747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4263 total energy-change (2. order) :-0.8689438E-04 (-0.1065576E-06) number of electron 674.0000010 magnetization -0.0010363 augmentation part 200.1855340 magnetization -0.0009825 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.078667 electrons x Angstroem Tr[quadrupol] -14403.903468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -1.848250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76616E-03 rms(broyden)= 0.76551E-03 rms(prec ) = 0.11255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 11.1112 7.3202 4.2358 2.5345 2.5345 2.0084 1.4372 1.4372 1.0298 1.0298 1.0907 1.0907 0.8168 0.8168 0.9219 0.9219 0.8200 0.0302 0.6441 0.6276 0.5541 0.3911 0.3911 0.1656 0.1670 0.1680 0.1979 0.3576 0.3379 0.3158 0.3069 0.3069 0.2836 0.2799 0.2799 0.2749 0.2488 0.2438 0.2383 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80388017 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403594.12686240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68037124 PAW double counting = 61394.02076784 -59772.38355935 entropy T*S EENTRO = -0.00158437 eigenvalues EBANDS = -2540.80525592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26395323 eV energy without entropy = -416.26236886 energy(sigma->0) = -416.26342511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2595 total energy-change (2. order) :-0.3627342E-04 (-0.1399684E-07) number of electron 674.0000010 magnetization -0.0022207 augmentation part 200.1855290 magnetization -0.0017569 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.078767 electrons x Angstroem Tr[quadrupol] -14403.965166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -0.675531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41704E-03 rms(broyden)= 0.41593E-03 rms(prec ) = 0.61702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2033 11.1707 7.2366 4.2261 2.7320 2.7320 2.0687 1.4283 1.4283 0.9813 0.9813 1.2032 1.2032 0.7780 0.7780 0.9675 0.9044 0.9044 0.0294 0.6303 0.6207 0.6207 0.5399 0.3939 0.3908 0.3640 0.1680 0.1669 0.1656 0.1979 0.3359 0.3188 0.3051 0.2707 0.2707 0.2872 0.2872 0.2741 0.2501 0.2448 0.2379 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97659862 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403594.15878892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68033698 PAW double counting = 61394.01079938 -59772.37353848 entropy T*S EENTRO = -0.00158518 eigenvalues EBANDS = -2541.94610146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26398950 eV energy without entropy = -416.26240432 energy(sigma->0) = -416.26346111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2609 total energy-change (2. order) :-0.2523338E-04 (-0.1361829E-07) number of electron 674.0000010 magnetization -0.0008203 augmentation part 200.1855160 magnetization -0.0001000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.079188 electrons x Angstroem Tr[quadrupol] -14403.991061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction -0.206610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18786E-03 rms(broyden)= 0.18534E-03 rms(prec ) = 0.22545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 11.1748 7.2333 4.3072 3.3906 2.5937 2.0736 1.4667 1.4667 1.3793 0.9880 0.9880 0.8175 0.8175 1.0247 1.0247 0.9699 0.9699 0.0170 0.6969 0.6969 0.6244 0.5667 0.4403 0.3886 0.3708 0.1680 0.1668 0.1656 0.1939 0.3429 0.3269 0.3110 0.2971 0.2873 0.2666 0.2666 0.2367 0.2398 0.2447 0.2512 0.2739 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44551724 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403594.18629316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68033248 PAW double counting = 61393.99590910 -59772.35860032 entropy T*S EENTRO = -0.00158633 eigenvalues EBANDS = -2542.38758329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26401474 eV energy without entropy = -416.26242841 energy(sigma->0) = -416.26348596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2285739E-04 (-0.4585704E-07) number of electron 674.0000010 magnetization -0.0005572 augmentation part 200.1854893 magnetization -0.0002250 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.079726 electrons x Angstroem Tr[quadrupol] -14404.006770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 0.029859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41135E-03 rms(broyden)= 0.41022E-03 rms(prec ) = 0.60665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2119 11.1787 7.0866 4.9087 3.5063 2.5739 2.0995 1.5775 1.5775 1.3597 1.0229 1.0229 1.0579 1.0579 0.8382 0.8382 0.9509 0.9509 0.7405 0.0150 0.6750 0.6214 0.5718 0.4685 0.1656 0.1667 0.1680 0.1891 0.3878 0.3784 0.3723 0.3311 0.3259 0.2314 0.2557 0.2557 0.2397 0.2446 0.2517 0.3099 0.2965 0.2877 0.2760 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68198400 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403594.24776145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68042562 PAW double counting = 61393.99996001 -59772.36264798 entropy T*S EENTRO = -0.00158691 eigenvalues EBANDS = -2542.56270043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26403759 eV energy without entropy = -416.26245068 energy(sigma->0) = -416.26350862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2573 total energy-change (2. order) :-0.6329115E-05 (-0.1424775E-07) number of electron 674.0000010 magnetization -0.0005572 augmentation part 200.1854893 magnetization -0.0002250 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.079993 electrons x Angstroem Tr[quadrupol] -14404.009182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 0.029959 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68208271 Ewald energy TEWEN = 353688.59765624 -Hartree energ DENC = -403594.28637445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68047885 PAW double counting = 61393.99895544 -59772.36170675 entropy T*S EENTRO = -0.00158724 eigenvalues EBANDS = -2542.52418203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26404392 eV energy without entropy = -416.26245668 energy(sigma->0) = -416.26351484 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8734 2 -73.8658 3 -73.8664 4 -73.8763 5 -73.8740 6 -73.8768 7 -73.8702 8 -73.8783 9 -73.8835 10 -73.8641 11 -73.8752 12 -73.8627 13 -73.8795 14 -73.8725 15 -73.8776 16 -73.8676 17 -74.3869 18 -74.3996 19 -74.3845 20 -74.3876 21 -74.3858 22 -74.3995 23 -74.3837 24 -74.4043 25 -74.3894 26 -74.3877 27 -74.3904 28 -74.3871 29 -74.3985 30 -74.3948 31 -74.3951 32 -74.3979 33 -74.4142 34 -74.3878 35 -74.4126 36 -74.3934 37 -74.3861 38 -74.3775 39 -74.3893 40 -74.3902 41 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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) -37.72108 E6 (eV) : -19.9451 E8 (eV) : -17.7760 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389166.83038388597.67550************ -381.66524 -185.71848 -26.04628 Hartree399428.95396398964.81649************ -269.11753 -168.39400 18.35421 E(xc) -2990.93204 -2991.10979 -3009.59998 -0.46516 -0.28403 -0.16543 Local ************************806708.13652 633.39062 351.09235 0.31211 n-local 308.17972 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11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.781E+00 -.139E+00 0.287E+04 0.766E+00 0.165E+00 -.287E+04 0.177E-01 -.265E-01 -.103E+01 -.352E-03 -.670E-03 -.915E-02 0.282E+00 -.807E+00 0.287E+04 -.270E+00 0.796E+00 -.287E+04 -.953E-02 0.900E-02 -.101E+01 -.333E-03 -.314E-03 -.923E-02 -.109E+00 -.968E+00 0.288E+04 0.134E+00 0.979E+00 -.287E+04 -.230E-01 -.113E-01 -.103E+01 -.244E-03 -.605E-03 -.893E-02 0.112E+01 -.201E+01 0.287E+04 -.111E+01 0.201E+01 -.287E+04 -.694E-02 -.137E-02 -.103E+01 -.453E-03 -.135E-03 -.921E-02 0.938E+00 0.162E+01 0.287E+04 -.946E+00 -.160E+01 -.287E+04 0.111E-01 -.250E-01 -.104E+01 -.615E-03 -.238E-03 -.916E-02 0.530E+00 0.140E+01 0.287E+04 -.520E+00 -.138E+01 -.286E+04 -.837E-02 -.217E-01 -.108E+01 -.431E-03 0.297E-03 -.917E-02 -.935E+00 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0.179E-03 0.452E-04 0.555E-02 ----------------------------------------------------------------------------------------------- -.679E+02 -.508E+02 -.391E+01 -.227E-12 0.398E-12 -.177E-10 0.679E+02 0.508E+02 0.515E+01 0.255E-03 -.217E-03 -.126E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00211 6.36544 0.01810 0.002085 -0.000568 -0.008780 9.61884 8.76637 0.01600 0.001817 -0.001763 -0.004499 8.23243 6.36656 0.01686 0.001553 -0.001013 -0.008619 6.84463 8.76663 0.02526 0.000915 -0.001594 -0.006314 12.38747 3.96438 0.01951 0.002278 -0.000375 -0.007919 11.00382 1.56233 0.03027 0.001069 -0.000397 -0.004218 9.61791 3.96417 0.02017 0.001373 -0.000340 -0.009033 2.68875 1.56535 0.01947 0.001092 0.000774 -0.007666 15.16064 8.76612 0.03099 0.002054 -0.001098 -0.004517 13.77259 6.36714 0.01598 0.002923 -0.000547 -0.004704 12.38770 8.76580 0.02331 0.002254 -0.001025 -0.004936 5.45946 6.36631 0.01468 0.001874 0.000607 -0.007494 8.23120 1.56260 0.02561 0.001835 -0.000858 -0.006417 6.84684 3.96367 0.01815 0.001606 -0.000266 -0.012730 5.45998 1.56284 0.02340 0.001223 -0.000420 -0.009343 4.07343 3.96407 0.01336 0.000449 -0.000952 -0.011807 12.38803 7.16076 2.31585 0.002118 -0.000890 -0.007275 11.00333 4.75741 2.31457 0.001855 -0.001195 -0.014183 9.61833 7.16397 2.31148 0.000153 -0.004036 -0.004710 13.77443 4.76006 2.30619 -0.000720 -0.000595 -0.008902 11.00340 9.56114 2.32204 0.002211 0.000780 -0.007920 4.07609 2.36115 2.31541 -0.001540 0.000756 -0.011659 8.23376 9.56575 2.31259 -0.001917 -0.001287 -0.011516 12.39227 2.35783 2.32046 -0.007518 0.003974 -0.005055 8.23096 4.76028 2.30964 -0.001789 -0.000340 -0.009855 6.84349 7.16069 2.31285 0.000628 -0.000591 -0.004097 5.45802 4.75932 2.30404 -0.002777 -0.000553 -0.017266 15.16061 7.15887 2.31637 0.000371 0.000119 -0.003910 9.61867 2.35618 2.32052 -0.000643 0.002502 -0.008522 13.77377 9.56038 2.32552 0.001832 -0.000426 -0.006412 6.84541 2.35874 2.31824 0.002364 0.000763 -0.012020 16.54707 9.55454 2.33374 -0.001483 -0.000290 -0.006469 5.45933 3.15119 4.56603 -0.002449 -0.003351 -0.017104 4.06860 5.55281 4.55350 -0.001197 -0.000633 -0.002786 2.68235 3.15203 4.57017 -0.007967 -0.002037 -0.015216 12.38364 5.55087 4.56557 -0.001425 0.001789 -0.008737 6.84644 0.75610 4.58387 -0.001345 0.000069 -0.009757 11.00229 7.95653 4.57740 -0.001764 -0.001706 -0.009680 4.07233 0.75767 4.57859 -0.002654 -0.003679 -0.011579 13.77341 7.96130 4.57573 -0.000968 -0.000418 -0.005926 9.62043 5.55278 4.56231 -0.011914 0.004800 0.003769 8.23891 3.15130 4.56744 -0.000208 0.000946 -0.016429 6.84339 5.55519 4.55464 0.003110 0.008009 -0.002103 11.00356 3.14754 4.57688 -0.003340 0.002534 -0.007048 8.23090 7.96973 4.55966 0.000453 -0.014846 0.012539 1.29920 0.75412 4.58321 -0.000784 -0.002500 -0.010585 5.45882 7.94884 4.59088 0.000058 -0.000194 -0.005657 9.61795 0.75223 4.58832 0.001133 -0.001401 -0.007923 6.84492 3.93520 6.83196 -0.025355 -0.000386 -0.062345 5.45603 1.54310 6.88050 -0.001611 -0.004114 -0.011290 4.05291 3.93517 6.83496 -0.006627 -0.009379 -0.021953 8.23063 1.54797 6.88581 0.000110 -0.004424 -0.027475 5.45216 6.34498 6.85298 0.004701 0.004186 -0.015197 15.15282 8.75361 6.88925 -0.001162 -0.002990 -0.005987 13.75184 6.35768 6.84019 0.000356 -0.003702 -0.003379 12.38334 8.75518 6.88282 -0.001093 -0.002276 -0.007694 2.67934 1.54391 6.88008 -0.001693 -0.001046 -0.013075 12.37771 3.94905 6.87320 0.001027 -0.000056 -0.007456 10.99792 1.54902 6.88695 -0.004438 0.000327 -0.009580 9.62065 3.94737 6.87201 0.037972 -0.007938 -0.106666 9.61552 8.75601 6.87561 -0.010069 -0.013778 -0.010338 8.24387 6.36673 6.82676 -0.002382 0.047629 -0.065317 6.84578 8.75500 6.88085 0.004126 -0.014608 -0.007974 11.00014 6.35283 6.87348 -0.012838 -0.004423 -0.003384 8.21372 3.85121 9.63738 -0.212969 0.591021 -0.511114 8.28749 5.45111 8.81109 0.446537 0.603828 -0.167427 5.54144 4.89398 9.60675 0.090093 0.017010 0.098905 4.68922 6.19578 9.60128 -0.085629 0.075233 0.150125 7.73997 4.92901 9.45278 -0.349594 -0.818324 -0.264581 4.73648 5.29972 9.22416 -0.027503 0.098387 -0.005392 8.50229 3.28347 10.76738 -0.109131 -0.143435 0.795714 6.38884 4.39350 11.56884 0.778127 0.018291 0.154003 7.83695 4.53067 11.36584 -0.499240 -0.401271 0.501867 ----------------------------------------------------------------------------------- total drift: -0.000363 0.000060 -0.012701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9851259569 eV energy without entropy= -453.9835387156 energy(sigma->0) = -453.98459688 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.198 7.837 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.217 7.804 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.792 52 0.375 0.214 7.203 7.792 53 0.362 0.215 7.207 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.210 7.803 61 0.376 0.216 7.201 7.793 62 0.383 0.226 7.218 7.827 63 0.374 0.213 7.205 7.793 64 0.375 0.216 7.203 7.794 65 1.003 0.787 0.354 2.145 66 1.152 0.681 0.342 2.175 67 1.161 0.641 0.351 2.153 68 1.179 0.630 0.353 2.162 69 0.151 0.634 0.000 0.785 70 0.147 0.639 0.000 0.787 71 0.153 0.627 0.000 0.780 72 0.154 0.623 0.000 0.778 73 0.528 0.675 0.096 1.298 -------------------------------------------------- tot 29.32 21.55 462.35 513.23 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 -0.000 -0.000 5 0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 -0.000 -0.000 -0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 -0.000 -0.000 -0.000 20 -0.000 -0.000 -0.000 -0.000 21 0.000 -0.000 -0.000 -0.000 22 0.000 -0.000 -0.000 -0.000 23 0.000 -0.000 -0.000 -0.000 24 0.000 -0.000 -0.000 -0.000 25 0.000 -0.000 -0.000 -0.000 26 0.000 -0.000 -0.000 -0.000 27 0.000 -0.000 -0.000 -0.000 28 0.000 -0.000 -0.000 -0.000 29 0.000 -0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 -0.000 -0.000 -0.000 32 0.000 -0.000 -0.000 -0.000 33 0.000 -0.000 -0.000 -0.000 34 0.000 -0.000 -0.000 -0.000 35 0.000 -0.000 -0.000 -0.000 36 0.000 -0.000 -0.000 -0.000 37 0.000 -0.000 -0.000 -0.000 38 0.000 -0.000 -0.000 -0.000 39 -0.000 -0.000 -0.000 -0.000 40 0.000 -0.000 -0.000 -0.000 41 0.000 -0.000 -0.000 -0.000 42 0.000 -0.000 -0.000 -0.000 43 0.000 -0.000 -0.000 -0.000 44 0.000 -0.000 -0.000 -0.000 45 0.000 -0.000 -0.000 -0.000 46 -0.000 -0.000 -0.000 -0.000 47 0.000 -0.000 -0.000 -0.000 48 -0.000 -0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 -0.000 -0.000 -0.000 62 0.000 -0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 -0.000 -0.000 67 0.000 0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 -0.000 -0.000 -0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5861.889 User time (sec): 4678.177 System time (sec): 1183.712 Elapsed time (sec): 5868.321 Maximum memory used (kb): 222240. Average memory used (kb): N/A Minor page faults: 229680 Major page faults: 0 Voluntary context switches: 3689