vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 10:28:38 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 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 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 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 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 2.78 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 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 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 2.80 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 2.81 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 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 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 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 39 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 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 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 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 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 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 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 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 21 2.77 29 2.77 31 2.77 17 2.77 48 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 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 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 2.77 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 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 55 2.77 38 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 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 36 2.76 62 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 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- 66 2.76 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 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 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 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 54 2.77 58 2.77 40 2.77 36 2.77 51 2.79 53 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- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.77 66 2.78 49 2.78 44 2.79 62 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 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 0.664 0.234- 66 2.11 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79 60 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.534 0.414 0.327- 69 0.99 66 1.68 66 0.455 0.568 0.300- 69 1.02 65 1.68 62 2.11 49 2.76 60 2.78 67 0.247 0.508 0.329- 70 0.98 68 1.55 68 0.103 0.643 0.329- 70 0.98 67 1.55 69 0.447 0.504 0.323- 65 0.99 66 1.02 70 0.151 0.547 0.318- 68 0.98 67 0.98 71 0.599 0.343 0.376- 72 0.341 0.469 0.395- 73 0.477 0.459 0.398- 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660825510 0.663027650 0.000674510 0.411054420 0.913036430 0.000552340 0.410981670 0.663104990 0.000639600 0.160798630 0.913094470 0.000886650 0.910819560 0.412914810 0.000712340 0.911146870 0.162717180 0.001046940 0.661055270 0.412893550 0.000754170 0.161001900 0.163034250 0.000739420 0.910870920 0.913018470 0.001057250 0.910593850 0.663180070 0.000564590 0.660805620 0.912967920 0.000782720 0.160835720 0.663070970 0.000543000 0.661039890 0.162724370 0.000908070 0.411140430 0.412808200 0.000682700 0.411069110 0.162804020 0.000881100 0.160974840 0.412853560 0.000553930 0.744423100 0.745839730 0.079765000 0.744748870 0.495520460 0.079731920 0.494495340 0.746148900 0.079631530 0.994472750 0.495796620 0.079433110 0.494614950 0.995762340 0.079965290 0.244793530 0.245997880 0.079832270 0.244615070 0.996276280 0.079657540 0.995010850 0.245628280 0.079934160 0.494618050 0.495791600 0.079537150 0.244354920 0.745860780 0.079604510 0.244534050 0.495674050 0.079390790 0.994577720 0.745634320 0.079725440 0.744914550 0.245375860 0.079894020 0.744441750 0.995749430 0.080067000 0.494625140 0.245711270 0.079901230 0.994905650 0.995201960 0.080333770 0.328388700 0.328379410 0.157399490 0.077843160 0.578374450 0.156733440 0.077975960 0.328376530 0.157460810 0.827946210 0.578150960 0.157240110 0.578117600 0.078789260 0.157864650 0.577985250 0.828775390 0.157647090 0.327872200 0.079030390 0.157703100 0.827735090 0.829243740 0.157522590 0.578728970 0.578374980 0.157082450 0.579088000 0.328246530 0.157297320 0.328179860 0.578602500 0.156746790 0.828836450 0.327704030 0.157575280 0.327248220 0.830353560 0.156957100 0.077984160 0.078666040 0.157842990 0.078325590 0.828203020 0.157932970 0.828366380 0.078395140 0.157988170 0.412375370 0.410261320 0.235377030 0.411681540 0.160833060 0.236978320 0.160360770 0.410504520 0.235503840 0.661806480 0.161265920 0.237076630 0.161346050 0.661430540 0.235569410 0.910980890 0.911752040 0.237207510 0.909419590 0.662366820 0.235497160 0.661115480 0.911902450 0.237017840 0.161250280 0.160986990 0.236972780 0.910826630 0.411410730 0.236702660 0.911429250 0.161313330 0.237205690 0.662736970 0.411026550 0.236306620 0.411333760 0.912125720 0.236802320 0.411608230 0.664207550 0.234456500 0.161506010 0.912076050 0.236955220 0.661406610 0.661835700 0.236689010 0.534366200 0.413797440 0.327317730 0.455214720 0.568043830 0.299718050 0.246677770 0.507567050 0.329497090 0.103414880 0.642960920 0.328938440 0.447349020 0.503923450 0.323068180 0.151097290 0.547129540 0.317786310 0.598525900 0.343116280 0.376391410 0.341167740 0.468785960 0.395242120 0.477384380 0.458809050 0.398125120 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 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) 0.66082551 0.66302765 0.00067451 0.41105442 0.91303643 0.00055234 0.41098167 0.66310499 0.00063960 0.16079863 0.91309447 0.00088665 0.91081956 0.41291481 0.00071234 0.91114687 0.16271718 0.00104694 0.66105527 0.41289355 0.00075417 0.16100190 0.16303425 0.00073942 0.91087092 0.91301847 0.00105725 0.91059385 0.66318007 0.00056459 0.66080562 0.91296792 0.00078272 0.16083572 0.66307097 0.00054300 0.66103989 0.16272437 0.00090807 0.41114043 0.41280820 0.00068270 0.41106911 0.16280402 0.00088110 0.16097484 0.41285356 0.00055393 0.74442310 0.74583973 0.07976500 0.74474887 0.49552046 0.07973192 0.49449534 0.74614890 0.07963153 0.99447275 0.49579662 0.07943311 0.49461495 0.99576234 0.07996529 0.24479353 0.24599788 0.07983227 0.24461507 0.99627628 0.07965754 0.99501085 0.24562828 0.07993416 0.49461805 0.49579160 0.07953715 0.24435492 0.74586078 0.07960451 0.24453405 0.49567405 0.07939079 0.99457772 0.74563432 0.07972544 0.74491455 0.24537586 0.07989402 0.74444175 0.99574943 0.08006700 0.49462514 0.24571127 0.07990123 0.99490565 0.99520196 0.08033377 0.32838870 0.32837941 0.15739949 0.07784316 0.57837445 0.15673344 0.07797596 0.32837653 0.15746081 0.82794621 0.57815096 0.15724011 0.57811760 0.07878926 0.15786465 0.57798525 0.82877539 0.15764709 0.32787220 0.07903039 0.15770310 0.82773509 0.82924374 0.15752259 0.57872897 0.57837498 0.15708245 0.57908800 0.32824653 0.15729732 0.32817986 0.57860250 0.15674679 0.82883645 0.32770403 0.15757528 0.32724822 0.83035356 0.15695710 0.07798416 0.07866604 0.15784299 0.07832559 0.82820302 0.15793297 0.82836638 0.07839514 0.15798817 0.41237537 0.41026132 0.23537703 0.41168154 0.16083306 0.23697832 0.16036077 0.41050452 0.23550384 0.66180648 0.16126592 0.23707663 0.16134605 0.66143054 0.23556941 0.91098089 0.91175204 0.23720751 0.90941959 0.66236682 0.23549716 0.66111548 0.91190245 0.23701784 0.16125028 0.16098699 0.23697278 0.91082663 0.41141073 0.23670266 0.91142925 0.16131333 0.23720569 0.66273697 0.41102655 0.23630662 0.41133376 0.91212572 0.23680232 0.41160823 0.66420755 0.23445650 0.16150601 0.91207605 0.23695522 0.66140661 0.66183570 0.23668901 0.53436620 0.41379744 0.32731773 0.45521472 0.56804383 0.29971805 0.24667777 0.50756705 0.32949709 0.10341488 0.64296092 0.32893844 0.44734902 0.50392345 0.32306818 0.15109729 0.54712954 0.31778631 0.59852590 0.34311628 0.37639141 0.34116774 0.46878596 0.39524212 0.47738438 0.45880905 0.39812512 position of ions in cartesian coordinates (Angst): 11.00196576 6.36608410 0.01959614 9.61868987 8.76655250 0.01604681 8.23240107 6.36682669 0.01858192 6.84445094 8.76710977 0.02575932 12.38713673 3.96461657 0.02069520 11.00380774 1.56233492 0.03041613 9.61790741 3.96441244 0.02191046 2.68878388 1.56537928 0.02148193 15.16000536 8.76638006 0.03071566 13.77196705 6.36754757 0.01640270 12.38727642 8.76589470 0.02273990 5.45886959 6.36650004 0.01577546 8.23093677 1.56240396 0.02638162 6.84665369 3.96359295 0.01983408 5.45997751 1.56316872 0.02559808 4.07334451 3.96402848 0.01609300 12.38786835 7.16120730 2.31736564 11.00384798 4.75775772 2.31640459 9.61865838 7.16417581 2.31348802 13.77404229 4.76040928 2.30772344 11.00370390 9.56084833 2.32318455 4.07767788 2.36195759 2.31932000 8.23482948 9.56578295 2.31424367 12.39321268 2.35840887 2.32228015 8.23217589 4.76036108 2.31074605 6.84377963 7.16140941 2.31270302 5.45886821 4.75923242 2.30649394 15.16016867 7.15923505 2.31621633 9.61902098 2.35598525 2.32111399 13.77343683 9.56072438 2.32613947 6.84594690 2.35920570 2.32132345 16.54726993 9.55546782 2.33388978 5.46116691 3.15294685 4.57283483 4.06922861 5.55328332 4.55348447 2.68485019 3.15291920 4.57461633 12.38430646 5.55113748 4.56820446 6.84629570 0.75649795 4.58634885 11.00233833 7.95751706 4.58002821 4.07318692 0.75881316 4.58165543 13.77388586 7.96201394 4.57641118 9.62250194 5.55328841 4.56362406 8.23990812 3.15167100 4.56986655 6.84595050 5.55547295 4.55387232 11.00583664 3.14646217 4.57794196 8.23119071 7.97266991 4.55998234 1.30068370 0.75531484 4.58571958 5.45948924 7.95202143 4.58833371 9.61859386 0.75271379 4.58993741 6.84622685 3.93913899 6.83827045 5.45584155 1.54424448 6.88479179 4.05351460 3.94147408 6.84195459 8.23135103 1.54840060 6.88764793 5.45543393 6.35074939 6.84385955 15.15420420 8.75422038 6.89145031 13.75443993 6.35973912 6.84176052 12.38480542 8.75566455 6.88593994 2.68018876 1.54572244 6.88463084 12.37887732 3.95017509 6.87678320 10.99915628 1.54885581 6.89139743 9.62620263 3.94648637 6.86527728 9.61673841 8.75780828 6.87967856 8.24545966 6.37741296 6.81152683 6.84664803 8.75733138 6.88412068 11.00180084 6.35463955 6.87638663 8.21832916 3.97309117 9.50936955 8.19584172 5.45409350 8.70753227 5.54856366 4.87342350 9.57268521 4.71077150 6.17341266 9.55645508 7.75318743 4.83843934 9.38590987 4.70818518 5.25328418 9.23245881 8.53784386 3.29444344 10.93507832 6.38118341 4.50106545 11.48273691 7.83609705 4.40527179 11.56649501 -------------------------------------------------------------------------------------------------------- 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 4618 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4227716E+04 (-0.2538732E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14416.155413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005088 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739130 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403912.49623257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96309999 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00241742 eigenvalues EBANDS = 2470.29875948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.71618158 eV energy without entropy = 4227.71376415 energy(sigma->0) = 4227.71537577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4330949E+04 (-0.3929739E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14416.155413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005088 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739130 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403912.49623257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96309999 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00288003 eigenvalues EBANDS = -1860.65073589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.23285118 eV energy without entropy = -103.23573121 energy(sigma->0) = -103.23381119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3235430E+03 (-0.3023656E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14416.155413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005088 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739130 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403912.49623257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96309999 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00980105 eigenvalues EBANDS = -2184.20067381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.77586809 eV energy without entropy = -426.78566913 energy(sigma->0) = -426.77913510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8524545E+01 (-0.8423568E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14416.155413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005088 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739130 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403912.49623257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96309999 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01056827 eigenvalues EBANDS = -2192.72598558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.30041263 eV energy without entropy = -435.31098090 energy(sigma->0) = -435.30393539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2930149E+00 (-0.2922560E+00) number of electron 674.0000009 magnetization 69.8680349 augmentation part 188.3000595 magnetization 53.6486889 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14416.155413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99506E+01 rms(broyden)= 0.99502E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739130 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403912.49623257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96309999 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01058258 eigenvalues EBANDS = -2193.01901482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59342757 eV energy without entropy = -435.60401015 energy(sigma->0) = -435.59695509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4646509E+02 (-0.1119519E+02) number of electron 674.0000009 magnetization 67.2639202 augmentation part 199.4588368 magnetization 50.5293095 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.890367 electrons x Angstroem Tr[quadrupol] -14402.946267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023192 eV added-field ion interaction 10.193667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73653E+01 rms(broyden)= 0.73648E+01 rms(prec ) = 0.79557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.82277856 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403069.36504950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.59930753 PAW double counting = 52064.98478335 -50356.98593216 entropy T*S EENTRO = 0.00539220 eigenvalues EBANDS = -2914.62844084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12833859 eV energy without entropy = -389.13373079 energy(sigma->0) = -389.13013599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.4394154E+03 (-0.4725152E+02) number of electron 674.0000008 magnetization 65.8154919 augmentation part 181.3991274 magnetization 45.3605831 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.683835 electrons x Angstroem Tr[quadrupol] -14422.222541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.306937 eV added-field ion interaction -76.522146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15663E+02 rms(broyden)= 0.15663E+02 rms(prec ) = 0.20959E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5790 1.0301 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.82322092 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403846.31621134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17373776 PAW double counting = 55789.97332524 -54113.25103835 entropy T*S EENTRO = -0.00079660 eigenvalues EBANDS = -2450.38482584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -828.54376594 eV energy without entropy = -828.54296934 energy(sigma->0) = -828.54350041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.3320515E+03 (-0.1031042E+02) number of electron 674.0000009 magnetization 62.8946260 augmentation part 195.3272739 magnetization 51.3606954 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.291011 electrons x Angstroem Tr[quadrupol] -14418.711029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048760 eV added-field ion interaction 30.188151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91568E+01 rms(broyden)= 0.91565E+01 rms(prec ) = 0.10211E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6096 1.3544 0.3110 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.79169440 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403676.80664313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.72644644 PAW double counting = 57747.88135385 -56095.04252496 entropy T*S EENTRO = -0.00395653 eigenvalues EBANDS = -2371.47748558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.49229324 eV energy without entropy = -496.48833671 energy(sigma->0) = -496.49097440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.5044483E+02 (-0.6574791E+01) number of electron 674.0000009 magnetization 60.3230195 augmentation part 198.5930097 magnetization 48.4114732 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.373800 electrons x Angstroem Tr[quadrupol] -14400.075828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055214 eV added-field ion interaction -40.321826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69143E+01 rms(broyden)= 0.69140E+01 rms(prec ) = 0.96558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 1.6799 0.6573 0.3615 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.27526360 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403075.75069491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77428557 PAW double counting = 60562.39723197 -58939.86251275 entropy T*S EENTRO = 0.00107109 eigenvalues EBANDS = -2826.32093058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04746375 eV energy without entropy = -446.04853484 energy(sigma->0) = -446.04782078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10330 total energy-change (2. order) : 0.7393173E+02 (-0.3783066E+01) number of electron 674.0000009 magnetization 58.1971582 augmentation part 199.6124133 magnetization 42.6463744 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.920593 electrons x Angstroem Tr[quadrupol] -14430.845629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.107913 eV added-field ion interaction -67.831190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23502E+01 rms(broyden)= 0.23500E+01 rms(prec ) = 0.29407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.7644 0.6626 0.6626 0.3305 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.71320063 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403805.58945005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.09333873 PAW double counting = 60916.32634555 -59288.26818149 entropy T*S EENTRO = -0.02569724 eigenvalues EBANDS = -2003.80411015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.11573176 eV energy without entropy = -372.09003452 energy(sigma->0) = -372.10716601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.1173634E+01 (-0.1601222E+01) number of electron 674.0000010 magnetization 56.6729820 augmentation part 201.1514325 magnetization 40.2235567 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.657794 electrons x Angstroem Tr[quadrupol] -14427.815317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012659 eV added-field ion interaction -23.231844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32175E+01 rms(broyden)= 0.32170E+01 rms(prec ) = 0.37540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6984 2.0864 0.6841 0.5047 0.5047 0.1196 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.40780072 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403657.20612144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21348023 PAW double counting = 61506.87208938 -59883.73911302 entropy T*S EENTRO = -0.01285487 eigenvalues EBANDS = -2192.26346881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.28936556 eV energy without entropy = -373.27651069 energy(sigma->0) = -373.28508060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10090 total energy-change (2. order) : 0.9572261E+00 (-0.4308902E+00) number of electron 674.0000010 magnetization 55.4082445 augmentation part 201.1937710 magnetization 37.7024031 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.069761 electrons x Angstroem Tr[quadrupol] -14426.607073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -3.296372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23617E+01 rms(broyden)= 0.23617E+01 rms(prec ) = 0.30419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6556 2.1430 0.6681 0.5167 0.5167 0.1195 0.3128 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35578877 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403632.69727020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63888819 PAW double counting = 62107.40675411 -60489.77613853 entropy T*S EENTRO = 0.00747464 eigenvalues EBANDS = -2229.70645873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.33213948 eV energy without entropy = -372.33961413 energy(sigma->0) = -372.33463103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.2023144E+01 (-0.2806766E+00) number of electron 674.0000010 magnetization 53.9815350 augmentation part 200.9512734 magnetization 38.3710862 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.020538 electrons x Angstroem Tr[quadrupol] -14422.799892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.847893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15015E+01 rms(broyden)= 0.15014E+01 rms(prec ) = 0.16119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6656 2.0941 0.6530 0.6530 0.6097 0.6097 0.1195 0.2929 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50018381 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403567.03515574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.01372888 PAW double counting = 62405.32187423 -60790.46931571 entropy T*S EENTRO = -0.00913519 eigenvalues EBANDS = -2295.11628604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.35528350 eV energy without entropy = -374.34614831 energy(sigma->0) = -374.35223844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.4657894E+01 (-0.1612851E+00) number of electron 674.0000009 magnetization 52.8410929 augmentation part 200.8052865 magnetization 37.0764620 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046964 electrons x Angstroem Tr[quadrupol] -14418.958027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.518533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15006E+01 rms(broyden)= 0.15006E+01 rms(prec ) = 0.17137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 2.0060 0.8727 0.8727 0.5464 0.5464 0.1195 0.3119 0.3119 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17077251 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403503.02677779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84237595 PAW double counting = 62333.28172862 -60716.71993575 entropy T*S EENTRO = -0.00298658 eigenvalues EBANDS = -2362.99717712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.01317790 eV energy without entropy = -379.01019131 energy(sigma->0) = -379.01218237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2069758E+01 (-0.8292881E-01) number of electron 674.0000009 magnetization 50.7811912 augmentation part 200.7204660 magnetization 34.8989944 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.050125 electrons x Angstroem Tr[quadrupol] -14418.128315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 1.172084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12889E+01 rms(broyden)= 0.12889E+01 rms(prec ) = 0.15393E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6756 1.9563 1.1457 1.1457 0.5140 0.5140 0.1195 0.4561 0.3817 0.3103 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82431374 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403490.20619322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.51037753 PAW double counting = 62195.99849489 -60576.83465550 entropy T*S EENTRO = -0.00718950 eigenvalues EBANDS = -2378.80690592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08293572 eV energy without entropy = -381.07574622 energy(sigma->0) = -381.08053922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.5772898E+01 (-0.1690438E+00) number of electron 674.0000009 magnetization 47.5560656 augmentation part 200.4818047 magnetization 32.1998524 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.168224 electrons x Angstroem Tr[quadrupol] -14417.241876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000828 eV added-field ion interaction 1.925970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12759E+01 rms(broyden)= 0.12758E+01 rms(prec ) = 0.14851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 2.0280 1.3860 1.3860 0.5476 0.5476 0.6560 0.1195 0.3767 0.2837 0.2837 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57744562 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403489.27083970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58707468 PAW double counting = 62191.46426332 -60570.70551326 entropy T*S EENTRO = -0.01061653 eigenvalues EBANDS = -2383.93647002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.85583362 eV energy without entropy = -386.84521709 energy(sigma->0) = -386.85229478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.4894755E+01 (-0.1976465E+00) number of electron 674.0000009 magnetization 45.8455630 augmentation part 200.2770068 magnetization 31.0975249 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.358299 electrons x Angstroem Tr[quadrupol] -14416.219866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003756 eV added-field ion interaction 1.964047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90634E+00 rms(broyden)= 0.90632E+00 rms(prec ) = 0.10323E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 2.1658 1.6380 1.2188 0.7689 0.5727 0.5727 0.4479 0.1195 0.3181 0.3181 0.2803 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61259484 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403482.58645710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.00948708 PAW double counting = 62276.83335308 -60655.59597733 entropy T*S EENTRO = -0.01011137 eigenvalues EBANDS = -2392.45230024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.75058879 eV energy without entropy = -391.74047742 energy(sigma->0) = -391.74721833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.2513575E+01 (-0.4800317E-01) number of electron 674.0000009 magnetization 44.3687749 augmentation part 200.2886824 magnetization 30.1254715 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.362003 electrons x Angstroem Tr[quadrupol] -14415.791369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003834 eV added-field ion interaction 12.785168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88074E+00 rms(broyden)= 0.88073E+00 rms(prec ) = 0.10250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7065 2.1544 1.8909 0.9208 0.9208 0.5934 0.5934 0.4131 0.4131 0.4160 0.1195 0.3064 0.2412 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.43363755 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403467.42620045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.10101443 PAW double counting = 62258.13506365 -60636.83006167 entropy T*S EENTRO = -0.01456506 eigenvalues EBANDS = -2419.10187403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.26416330 eV energy without entropy = -394.24959824 energy(sigma->0) = -394.25930828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10559 total energy-change (2. order) :-0.1739156E+01 (-0.3170449E-01) number of electron 674.0000009 magnetization 41.5527541 augmentation part 200.3151310 magnetization 27.9246313 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.362005 electrons x Angstroem Tr[quadrupol] -14415.513231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003834 eV added-field ion interaction 16.025488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83522E+00 rms(broyden)= 0.83522E+00 rms(prec ) = 0.97890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7490 2.4184 1.8636 1.0900 1.0900 0.5544 0.5544 0.6884 0.6884 0.1195 0.3661 0.2998 0.2998 0.2543 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.67395781 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403456.00730266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.90034865 PAW double counting = 62206.82580239 -60585.26075229 entropy T*S EENTRO = -0.01682997 eigenvalues EBANDS = -2434.55736545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.00331925 eV energy without entropy = -395.98648928 energy(sigma->0) = -395.99770926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.2660166E+01 (-0.6928397E-01) number of electron 674.0000009 magnetization 38.3813666 augmentation part 200.3262127 magnetization 25.9348702 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.391444 electrons x Angstroem Tr[quadrupol] -14415.597198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004483 eV added-field ion interaction 19.664550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74981E+00 rms(broyden)= 0.74981E+00 rms(prec ) = 0.84091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 2.7249 1.8480 1.2960 1.2960 0.6986 0.6986 0.5525 0.5525 0.1195 0.3830 0.2970 0.2970 0.2735 0.1994 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.31237057 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403451.94606916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.99516351 PAW double counting = 62129.14169125 -60507.07627937 entropy T*S EENTRO = -0.00935233 eigenvalues EBANDS = -2443.51983170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.66348497 eV energy without entropy = -398.65413264 energy(sigma->0) = -398.66036752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) :-0.2727780E+01 (-0.6595446E-01) number of electron 674.0000009 magnetization 33.6294314 augmentation part 200.3192072 magnetization 22.2421163 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.421537 electrons x Angstroem Tr[quadrupol] -14415.572123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005198 eV added-field ion interaction 22.434036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61260E+00 rms(broyden)= 0.61259E+00 rms(prec ) = 0.66504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 3.4342 2.0364 1.5032 1.5032 0.7415 0.7415 0.5607 0.5607 0.5383 0.1195 0.3375 0.3375 0.3072 0.2508 0.1986 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.08114108 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403449.66713788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.94569535 PAW double counting = 62053.14811316 -60430.57183652 entropy T*S EENTRO = -0.00889514 eigenvalues EBANDS = -2449.75716774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.39126543 eV energy without entropy = -401.38237029 energy(sigma->0) = -401.38830038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12574 total energy-change (2. order) :-0.4135436E+01 (-0.1098960E+00) number of electron 674.0000009 magnetization 27.3894252 augmentation part 200.2103190 magnetization 17.6302177 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.412810 electrons x Angstroem Tr[quadrupol] -14415.697844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004985 eV added-field ion interaction 19.506233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54132E+00 rms(broyden)= 0.54131E+00 rms(prec ) = 0.57221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 4.6907 2.2338 1.6068 1.6068 0.7860 0.7860 0.5633 0.5633 0.5485 0.1195 0.3921 0.3567 0.3030 0.3030 0.2524 0.1986 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.15355118 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403455.95966847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.70521034 PAW double counting = 61930.05764127 -60306.53747234 entropy T*S EENTRO = -0.01743702 eigenvalues EBANDS = -2442.36734879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.52670156 eV energy without entropy = -405.50926454 energy(sigma->0) = -405.52088922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13110 total energy-change (2. order) :-0.4330878E+01 (-0.1481679E+00) number of electron 674.0000009 magnetization 24.8166274 augmentation part 200.0396061 magnetization 17.5210913 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.286371 electrons x Angstroem Tr[quadrupol] -14416.685825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002399 eV added-field ion interaction 13.531703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50170E+00 rms(broyden)= 0.50169E+00 rms(prec ) = 0.52373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 4.9707 2.2754 1.6411 1.6411 0.7948 0.7948 0.5637 0.5637 0.4618 0.4618 0.1195 0.3663 0.2877 0.2877 0.2785 0.2358 0.2006 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.18160749 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403474.52914354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23240103 PAW double counting = 61773.22822332 -60148.58937284 entropy T*S EENTRO = -0.02654328 eigenvalues EBANDS = -2419.79357440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85757997 eV energy without entropy = -409.83103669 energy(sigma->0) = -409.84873221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.1347589E+01 (-0.2643627E-01) number of electron 674.0000009 magnetization 25.0151523 augmentation part 199.9886279 magnetization 18.9442883 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.194906 electrons x Angstroem Tr[quadrupol] -14417.378157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001111 eV added-field ion interaction 7.465166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48789E+00 rms(broyden)= 0.48789E+00 rms(prec ) = 0.50103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8594 4.9033 2.2630 1.6230 1.6230 0.7979 0.7979 0.5633 0.5633 0.4881 0.4881 0.1195 0.3561 0.3009 0.3009 0.2807 0.2458 0.2000 0.1934 0.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11635792 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403487.87687571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10705823 PAW double counting = 61722.70647039 -60097.88311971 entropy T*S EENTRO = -0.03085414 eigenvalues EBANDS = -2400.78302783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20516858 eV energy without entropy = -411.17431445 energy(sigma->0) = -411.19488387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) : 0.9386700E-02 (-0.1424478E-02) number of electron 674.0000009 magnetization 26.2879702 augmentation part 199.9924782 magnetization 20.1083354 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.204535 electrons x Angstroem Tr[quadrupol] -14417.278988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001224 eV added-field ion interaction 7.223731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48647E+00 rms(broyden)= 0.48647E+00 rms(prec ) = 0.50047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 4.9333 2.2502 1.5826 1.5826 0.8592 0.8041 0.8041 0.5627 0.5627 0.5373 0.5373 0.1195 0.3542 0.3169 0.3169 0.2951 0.2476 0.2243 0.1995 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.87481063 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403486.59892779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10613357 PAW double counting = 61725.81130887 -60100.99554682 entropy T*S EENTRO = -0.03085841 eigenvalues EBANDS = -2401.80152420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19578188 eV energy without entropy = -411.16492347 energy(sigma->0) = -411.18549575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) : 0.4211100E+00 (-0.4655977E-02) number of electron 674.0000009 magnetization 27.7031454 augmentation part 200.0224691 magnetization 20.7355710 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.251211 electrons x Angstroem Tr[quadrupol] -14416.715886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001846 eV added-field ion interaction 8.872213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49105E+00 rms(broyden)= 0.49104E+00 rms(prec ) = 0.50820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9021 5.1240 2.2439 1.8239 1.5572 1.5572 0.8315 0.8315 0.5614 0.5614 0.5869 0.5869 0.4573 0.1195 0.3356 0.3356 0.2955 0.2955 0.2505 0.1999 0.1943 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.52267078 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403477.37909269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50835796 PAW double counting = 61741.07794141 -60116.21720385 entropy T*S EENTRO = -0.02752615 eigenvalues EBANDS = -2412.69864157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77467185 eV energy without entropy = -410.74714571 energy(sigma->0) = -410.76549647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11536 total energy-change (2. order) : 0.1032421E+00 (-0.5754763E-02) number of electron 674.0000009 magnetization 31.8450107 augmentation part 200.0445541 magnetization 23.9962110 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.289476 electrons x Angstroem Tr[quadrupol] -14416.284068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002451 eV added-field ion interaction 10.223648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49068E+00 rms(broyden)= 0.49068E+00 rms(prec ) = 0.50051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 5.3848 3.9690 2.2572 1.5253 1.5253 0.9608 0.9608 0.5610 0.5610 0.6596 0.6596 0.5234 0.1195 0.3427 0.3427 0.3081 0.3081 0.2515 0.2435 0.1997 0.1936 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87349992 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403469.97188572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69904612 PAW double counting = 61753.37841484 -60128.47358753 entropy T*S EENTRO = -0.01891325 eigenvalues EBANDS = -2421.59682637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67142972 eV energy without entropy = -410.65251648 energy(sigma->0) = -410.66512531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13489 total energy-change (2. order) : 0.1919937E+00 (-0.1809817E-01) number of electron 674.0000009 magnetization 30.0765341 augmentation part 200.0356856 magnetization 20.5732578 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.399374 electrons x Angstroem Tr[quadrupol] -14415.351768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004666 eV added-field ion interaction 15.296619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60885E+00 rms(broyden)= 0.60884E+00 rms(prec ) = 0.61283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 5.6203 2.9920 2.2349 1.5276 1.5276 0.9791 0.9791 0.5611 0.5611 0.6601 0.6601 0.5374 0.3205 0.1195 0.3442 0.3442 0.3096 0.3096 0.2521 0.2473 0.1997 0.1937 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.94425651 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403456.00853202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28664911 PAW double counting = 61783.78629075 -60158.82400438 entropy T*S EENTRO = -0.00900642 eigenvalues EBANDS = -2441.09391185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47943604 eV energy without entropy = -410.47042962 energy(sigma->0) = -410.47643390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.4822213E+00 (-0.2342663E-02) number of electron 674.0000009 magnetization 15.3843948 augmentation part 200.0320963 magnetization 6.4223231 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.347031 electrons x Angstroem Tr[quadrupol] -14415.894600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003523 eV added-field ion interaction 13.291807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57040E+00 rms(broyden)= 0.57040E+00 rms(prec ) = 0.57503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 8.7200 2.1948 1.9027 1.9027 1.6590 1.6590 1.0089 1.0089 0.5613 0.5613 0.6724 0.6724 0.5730 0.1195 0.3828 0.3311 0.3311 0.3061 0.3061 0.2539 0.2495 0.1997 0.1937 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.94058775 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403464.07370046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70979525 PAW double counting = 61769.69851378 -60144.74072855 entropy T*S EENTRO = -0.00950026 eigenvalues EBANDS = -2430.92544711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96165734 eV energy without entropy = -410.95215708 energy(sigma->0) = -410.95849058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16521 total energy-change (2. order) :-0.1685979E+01 (-0.1707303E+00) number of electron 674.0000010 magnetization 7.7801733 augmentation part 199.9223219 magnetization 5.2541532 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.146875 electrons x Angstroem Tr[quadrupol] -14421.158579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000631 eV added-field ion interaction -4.749090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64640E+00 rms(broyden)= 0.64635E+00 rms(prec ) = 0.65404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2111 12.2677 2.2479 2.0622 2.0622 1.7007 1.7007 1.0037 1.0037 0.5614 0.5614 0.6742 0.6742 0.5556 0.4460 0.1195 0.3399 0.3399 0.3068 0.3068 0.2837 0.2514 0.2366 0.1997 0.1935 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90258240 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403544.14885222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05772917 PAW double counting = 61638.69751045 -60013.81413372 entropy T*S EENTRO = -0.00474984 eigenvalues EBANDS = -2332.77654467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64763617 eV energy without entropy = -412.64288633 energy(sigma->0) = -412.64605289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15060 total energy-change (2. order) :-0.1466596E+01 (-0.3415059E-01) number of electron 674.0000009 magnetization 5.0670491 augmentation part 199.8846491 magnetization 3.9189790 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.394203 electrons x Angstroem Tr[quadrupol] -14424.054352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004546 eV added-field ion interaction -5.689327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49252E+00 rms(broyden)= 0.49250E+00 rms(prec ) = 0.50665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 12.9079 2.2514 2.0699 2.0699 1.7082 1.7082 0.9858 0.9858 0.5615 0.5615 0.6481 0.6481 0.6148 0.4032 0.1195 0.3406 0.3406 0.2943 0.2943 0.2914 0.2514 0.2396 0.2396 0.1997 0.1937 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.95843092 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403580.78408338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75498639 PAW double counting = 61546.92601334 -59921.85362316 entropy T*S EENTRO = 0.01434844 eigenvalues EBANDS = -2295.56912719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11423238 eV energy without entropy = -414.12858082 energy(sigma->0) = -414.11901519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12329 total energy-change (2. order) :-0.3463489E+00 (-0.7161146E-02) number of electron 674.0000009 magnetization 5.8780356 augmentation part 199.8895858 magnetization 5.1170835 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.490342 electrons x Angstroem Tr[quadrupol] -14425.258007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007034 eV added-field ion interaction -2.687856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42289E+00 rms(broyden)= 0.42289E+00 rms(prec ) = 0.43614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 12.7143 2.2019 2.0911 2.0911 1.7428 1.7428 0.9293 0.9293 0.7639 0.6525 0.6525 0.5612 0.5612 0.5602 0.5602 0.1195 0.3546 0.3345 0.3345 0.3006 0.3006 0.2520 0.2484 0.1998 0.1938 0.1792 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95741322 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403591.70251146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44885388 PAW double counting = 61518.72158406 -59893.69811615 entropy T*S EENTRO = 0.00484096 eigenvalues EBANDS = -2287.63146809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46058133 eV energy without entropy = -414.46542229 energy(sigma->0) = -414.46219498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.2026215E+00 (-0.4060935E-02) number of electron 674.0000009 magnetization 4.5096544 augmentation part 199.9309285 magnetization 3.6324767 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.487128 electrons x Angstroem Tr[quadrupol] -14425.269008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006942 eV added-field ion interaction -1.216830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38801E+00 rms(broyden)= 0.38800E+00 rms(prec ) = 0.41465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 16.4889 2.1629 2.1629 1.9269 1.9269 1.8535 1.1919 1.1919 0.8430 0.8430 0.5613 0.5613 0.6246 0.6246 0.5407 0.5407 0.1195 0.3434 0.3434 0.3074 0.3074 0.3029 0.2517 0.2465 0.1997 0.1936 0.1786 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42853105 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403582.58253269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22560402 PAW double counting = 61561.49408987 -59937.14749331 entropy T*S EENTRO = 0.00460913 eigenvalues EBANDS = -2297.52483315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66320282 eV energy without entropy = -414.66781195 energy(sigma->0) = -414.66473920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12924 total energy-change (2. order) :-0.2207278E+00 (-0.9635858E-02) number of electron 674.0000010 magnetization 1.9381437 augmentation part 200.0321853 magnetization 1.3353177 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.492599 electrons x Angstroem Tr[quadrupol] -14424.981152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007099 eV added-field ion interaction -21.806716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34153E+00 rms(broyden)= 0.34153E+00 rms(prec ) = 0.37687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 20.1132 2.0809 2.0809 2.1650 2.1650 1.4836 1.3036 1.3036 0.8765 0.8765 0.5614 0.5614 0.6545 0.6545 0.5465 0.5465 0.1195 0.3535 0.3535 0.3154 0.3154 0.3041 0.2772 0.2518 0.2469 0.1997 0.1936 0.1786 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.83848914 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403574.59100703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79002577 PAW double counting = 61610.92130382 -59987.91959417 entropy T*S EENTRO = 0.00138030 eigenvalues EBANDS = -2283.36335068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88393059 eV energy without entropy = -414.88531089 energy(sigma->0) = -414.88439069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12005 total energy-change (2. order) :-0.9728630E-01 (-0.5034786E-02) number of electron 674.0000010 magnetization 0.7962995 augmentation part 200.0821924 magnetization 0.7161682 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.608088 electrons x Angstroem Tr[quadrupol] -14426.327846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010818 eV added-field ion interaction -14.219121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26393E+00 rms(broyden)= 0.26392E+00 rms(prec ) = 0.28276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 22.5537 2.2739 2.2739 1.9690 1.9690 1.5624 1.3465 1.3465 0.9087 0.9087 0.5614 0.5614 0.6748 0.6748 0.5478 0.5478 0.4740 0.1195 0.3504 0.3294 0.3294 0.2968 0.2968 0.2531 0.2473 0.2273 0.1997 0.1936 0.1786 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42236473 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403575.20713383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48651451 PAW double counting = 61620.72410347 -59998.39972303 entropy T*S EENTRO = -0.00012967 eigenvalues EBANDS = -2289.44603533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98121689 eV energy without entropy = -414.98108722 energy(sigma->0) = -414.98117367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.2778491E+00 (-0.1472499E-02) number of electron 674.0000010 magnetization 0.7940044 augmentation part 200.0890907 magnetization 0.9588328 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.593270 electrons x Angstroem Tr[quadrupol] -14425.770674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010297 eV added-field ion interaction -29.803464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25030E+00 rms(broyden)= 0.25030E+00 rms(prec ) = 0.27622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 23.0903 2.3259 2.3259 1.9494 1.9494 1.5969 1.3575 1.3575 0.9658 0.9658 0.5614 0.5614 0.6841 0.6841 0.5835 0.5187 0.5187 0.1195 0.3445 0.3326 0.3326 0.2981 0.2981 0.2974 0.2516 0.2457 0.1997 0.1936 0.2048 0.1786 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.83854300 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403573.76274909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12944000 PAW double counting = 61627.65118318 -60005.51880531 entropy T*S EENTRO = 0.00188920 eigenvalues EBANDS = -2275.03738926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25906603 eV energy without entropy = -415.26095523 energy(sigma->0) = -415.25969576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) :-0.9898074E-01 (-0.6776020E-03) number of electron 674.0000010 magnetization 1.1300850 augmentation part 200.0942465 magnetization 1.2880160 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.563570 electrons x Angstroem Tr[quadrupol] -14425.170289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009292 eV added-field ion interaction -36.718906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22165E+00 rms(broyden)= 0.22165E+00 rms(prec ) = 0.24871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 23.4008 2.4149 2.4149 1.9380 1.9380 1.6194 1.4097 1.4097 1.0582 1.0582 0.7096 0.7096 0.5613 0.5613 0.6219 0.5395 0.5395 0.4830 0.1195 0.3455 0.3455 0.3131 0.3131 0.3031 0.2529 0.2469 0.2439 0.1997 0.1936 0.1785 0.1711 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.92410571 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403566.39570378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96244084 PAW double counting = 61639.71064969 -60017.70317943 entropy T*S EENTRO = 0.00067451 eigenvalues EBANDS = -2275.29585656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35804676 eV energy without entropy = -415.35872128 energy(sigma->0) = -415.35827160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.2219094E+00 (-0.1285415E-02) number of electron 674.0000010 magnetization 1.1072556 augmentation part 200.1089450 magnetization 1.1491031 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.576617 electrons x Angstroem Tr[quadrupol] -14425.520663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009727 eV added-field ion interaction -18.644453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14217E+00 rms(broyden)= 0.14217E+00 rms(prec ) = 0.15226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 23.7634 2.3550 2.3550 1.9242 1.9242 1.9281 1.4004 1.4004 1.1063 1.1063 0.7153 0.7153 0.5613 0.5613 0.6387 0.6387 0.5480 0.5480 0.1195 0.3504 0.3504 0.3117 0.3117 0.3086 0.2739 0.2541 0.2465 0.2335 0.1997 0.1936 0.1786 0.1689 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.99812404 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403547.46415469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59629901 PAW double counting = 61658.90289092 -60037.11921210 entropy T*S EENTRO = -0.00095100 eigenvalues EBANDS = -2311.93177459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57995616 eV energy without entropy = -415.57900516 energy(sigma->0) = -415.57963916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.3281609E+00 (-0.5212600E-03) number of electron 674.0000010 magnetization 1.1681845 augmentation part 200.1240256 magnetization 1.2002519 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.509352 electrons x Angstroem Tr[quadrupol] -14424.628831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007590 eV added-field ion interaction -25.587781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13978E+00 rms(broyden)= 0.13977E+00 rms(prec ) = 0.15755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 23.6958 2.6000 2.6000 1.9212 1.9212 2.0285 1.3916 1.3916 1.0880 1.0880 0.7630 0.7630 0.5614 0.5614 0.6960 0.6960 0.5036 0.5036 0.4920 0.1195 0.3474 0.3474 0.3450 0.3094 0.3094 0.2898 0.2526 0.2463 0.2373 0.1997 0.1936 0.1786 0.1692 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.05693251 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403533.95643587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19311970 PAW double counting = 61653.08243934 -60031.26567411 entropy T*S EENTRO = -0.00104067 eigenvalues EBANDS = -2318.45628026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90811710 eV energy without entropy = -415.90707643 energy(sigma->0) = -415.90777021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.5964228E-01 (-0.7622022E-03) number of electron 674.0000010 magnetization 1.5299620 augmentation part 200.1456565 magnetization 1.5161399 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.451396 electrons x Angstroem Tr[quadrupol] -14423.704617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005961 eV added-field ion interaction -26.716704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10056E+00 rms(broyden)= 0.10056E+00 rms(prec ) = 0.11278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 23.4785 2.8210 2.8210 1.9292 1.9292 2.1194 1.4651 1.4651 1.0560 1.0560 0.8765 0.8765 0.7121 0.7121 0.5614 0.5614 0.5694 0.5269 0.5269 0.1195 0.4017 0.3470 0.3470 0.3249 0.3062 0.3062 0.2739 0.2536 0.2462 0.2368 0.1997 0.1936 0.1786 0.1691 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.92963867 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403511.97775394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01277539 PAW double counting = 61661.74833673 -60040.03604098 entropy T*S EENTRO = -0.00174577 eigenvalues EBANDS = -2339.08179174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96775938 eV energy without entropy = -415.96601362 energy(sigma->0) = -415.96717746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11821 total energy-change (2. order) :-0.1540426E+00 (-0.9713259E-03) number of electron 674.0000010 magnetization 1.8664884 augmentation part 200.1721619 magnetization 1.7383032 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.380477 electrons x Angstroem Tr[quadrupol] -14422.515749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004235 eV added-field ion interaction -22.519235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64227E-01 rms(broyden)= 0.64223E-01 rms(prec ) = 0.67149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 23.2872 3.1328 3.1328 2.2786 1.9346 1.9346 1.5046 1.5046 1.1003 1.1003 0.9515 0.9515 0.5614 0.5614 0.7084 0.7084 0.5936 0.5669 0.5669 0.4637 0.1195 0.3446 0.3446 0.3314 0.3033 0.3033 0.2818 0.2818 0.2530 0.2464 0.2375 0.1997 0.1936 0.1786 0.1692 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.12883381 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403479.06284141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73261554 PAW double counting = 61676.21679603 -60054.60177295 entropy T*S EENTRO = -0.00184111 eigenvalues EBANDS = -2375.97241420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12180202 eV energy without entropy = -416.11996091 energy(sigma->0) = -416.12118832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12396 total energy-change (2. order) :-0.8479103E-01 (-0.1310762E-02) number of electron 674.0000010 magnetization 1.7984027 augmentation part 200.2040077 magnetization 1.5548891 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.277858 electrons x Angstroem Tr[quadrupol] -14420.922849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002259 eV added-field ion interaction -15.616481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63951E-01 rms(broyden)= 0.63946E-01 rms(prec ) = 0.67315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 23.2470 3.4064 3.4064 2.3018 1.9402 1.9402 1.4478 1.4478 1.2544 1.2544 0.9432 0.9432 0.5614 0.5614 0.7148 0.7148 0.6125 0.5849 0.5849 0.4795 0.1195 0.3924 0.3489 0.3489 0.3250 0.3097 0.3097 0.2871 0.2532 0.2459 0.2407 0.1997 0.1936 0.2236 0.1786 0.1692 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.03356353 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403434.10803437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51605612 PAW double counting = 61689.26394129 -60067.67829970 entropy T*S EENTRO = -0.00094405 eigenvalues EBANDS = -2427.67169812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20659305 eV energy without entropy = -416.20564900 energy(sigma->0) = -416.20627837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11525 total energy-change (2. order) :-0.2228321E-01 (-0.6431734E-03) number of electron 674.0000010 magnetization 1.4068145 augmentation part 200.2211282 magnetization 1.1482239 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.211772 electrons x Angstroem Tr[quadrupol] -14419.909732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001312 eV added-field ion interaction -11.270419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64441E-01 rms(broyden)= 0.64438E-01 rms(prec ) = 0.66855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 23.3296 3.6626 3.6626 1.9487 1.9487 1.9285 1.9285 1.4004 1.4004 1.1549 0.9407 0.9407 0.7482 0.7482 0.5614 0.5614 0.6683 0.6683 0.5403 0.5403 0.5217 0.1195 0.3468 0.3468 0.3335 0.3070 0.3070 0.2843 0.2843 0.2528 0.2467 0.2365 0.1997 0.1936 0.1786 0.1691 0.1661 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38057219 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403405.42462711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41578163 PAW double counting = 61699.95947352 -60078.41654275 entropy T*S EENTRO = -0.00051258 eigenvalues EBANDS = -2460.58184344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22887627 eV energy without entropy = -416.22836369 energy(sigma->0) = -416.22870541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10995 total energy-change (2. order) :-0.6775197E-01 (-0.3831098E-03) number of electron 674.0000010 magnetization 0.8973261 augmentation part 200.2280657 magnetization 0.6988316 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.177787 electrons x Angstroem Tr[quadrupol] -14419.332925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000925 eV added-field ion interaction -8.931323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52534E-01 rms(broyden)= 0.52533E-01 rms(prec ) = 0.54241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 23.4545 4.9896 3.0095 2.2336 2.2336 1.9527 1.9527 1.4040 1.4040 1.1247 1.1247 0.8707 0.8707 0.7337 0.7337 0.5614 0.5614 0.6943 0.5449 0.5449 0.4840 0.4126 0.1195 0.3496 0.3496 0.3206 0.3111 0.3111 0.2891 0.2538 0.2538 0.2459 0.2366 0.1997 0.1936 0.1786 0.1661 0.1692 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.72005600 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403389.07740027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29965422 PAW double counting = 61710.04026988 -60088.56854752 entropy T*S EENTRO = -0.00117750 eigenvalues EBANDS = -2479.14830531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29662823 eV energy without entropy = -416.29545073 energy(sigma->0) = -416.29623573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.8884132E-01 (-0.4938904E-03) number of electron 674.0000010 magnetization 0.4765893 augmentation part 200.2329330 magnetization 0.3629813 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.151308 electrons x Angstroem Tr[quadrupol] -14418.735134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000670 eV added-field ion interaction -7.149649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46027E-01 rms(broyden)= 0.46026E-01 rms(prec ) = 0.48410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 23.7729 6.0335 2.5496 2.5496 2.4445 1.9529 1.9529 1.4293 1.4293 1.2012 1.2012 0.9049 0.9049 0.7176 0.7176 0.5614 0.5614 0.6953 0.5783 0.5783 0.4960 0.4960 0.1195 0.3667 0.3487 0.3487 0.3224 0.3084 0.3084 0.2861 0.2528 0.2508 0.2462 0.2363 0.1997 0.1936 0.1786 0.1661 0.1692 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50198521 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403373.45599639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16887187 PAW double counting = 61720.30522592 -60098.91425538 entropy T*S EENTRO = -0.00183644 eigenvalues EBANDS = -2496.42828661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38546955 eV energy without entropy = -416.38363311 energy(sigma->0) = -416.38485741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.6671035E-01 (-0.5383227E-03) number of electron 674.0000010 magnetization 0.2007664 augmentation part 200.2359373 magnetization 0.1574923 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.131668 electrons x Angstroem Tr[quadrupol] -14418.187804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -5.828754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33312E-01 rms(broyden)= 0.33311E-01 rms(prec ) = 0.37286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 24.1963 6.4030 2.8265 2.8265 2.4282 1.9535 1.9535 1.4579 1.4579 1.3004 1.3004 0.9371 0.9371 0.7305 0.7305 0.5614 0.5614 0.7117 0.7117 0.5469 0.5469 0.5106 0.4366 0.1195 0.3515 0.3515 0.3241 0.3110 0.3110 0.3037 0.2834 0.2526 0.2479 0.2449 0.2370 0.1997 0.1936 0.1786 0.1692 0.1661 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82304212 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403360.62856544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08672084 PAW double counting = 61718.54254036 -60097.10878470 entropy T*S EENTRO = -0.00176185 eigenvalues EBANDS = -2510.60419349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45217990 eV energy without entropy = -416.45041805 energy(sigma->0) = -416.45159262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11644 total energy-change (2. order) :-0.5188535E-01 (-0.4886663E-03) number of electron 674.0000010 magnetization 0.0994819 augmentation part 200.2316059 magnetization 0.1063099 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.130367 electrons x Angstroem Tr[quadrupol] -14417.831781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction -5.382219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19886E-01 rms(broyden)= 0.19885E-01 rms(prec ) = 0.21588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 24.3935 7.1055 2.8207 2.8207 2.3874 1.9517 1.9517 1.7644 1.4214 1.4214 1.3275 0.9244 0.9244 0.8061 0.8061 0.7414 0.7414 0.5614 0.5614 0.5627 0.5627 0.5224 0.5224 0.1195 0.4075 0.3505 0.3505 0.3214 0.3113 0.3113 0.2983 0.2798 0.2528 0.2471 0.2448 0.2369 0.1997 0.1936 0.1786 0.1692 0.1661 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26958696 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403354.84556275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04585036 PAW double counting = 61714.05726391 -60092.55691230 entropy T*S EENTRO = -0.00160291 eigenvalues EBANDS = -2516.91151078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50406525 eV energy without entropy = -416.50246234 energy(sigma->0) = -416.50353094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.4836033E-01 (-0.2632666E-03) number of electron 674.0000010 magnetization 0.0366034 augmentation part 200.2219552 magnetization 0.0543665 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.132152 electrons x Angstroem Tr[quadrupol] -14417.628228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000511 eV added-field ion interaction -5.061615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18318E-01 rms(broyden)= 0.18317E-01 rms(prec ) = 0.21066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 24.5060 8.0656 2.9637 2.9637 2.2765 2.2765 1.9512 1.9512 1.4111 1.4111 1.1429 0.9893 0.9893 0.9052 0.9052 0.7211 0.7211 0.5614 0.5614 0.5658 0.5658 0.5644 0.4987 0.4809 0.1195 0.3675 0.3493 0.3493 0.3216 0.3117 0.3117 0.2962 0.2780 0.2528 0.2471 0.2450 0.2369 0.1997 0.1936 0.1786 0.1692 0.1661 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.59017799 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403352.34501613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00869322 PAW double counting = 61713.25830969 -60091.71867296 entropy T*S EENTRO = -0.00172945 eigenvalues EBANDS = -2519.78301020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55242557 eV energy without entropy = -416.55069613 energy(sigma->0) = -416.55184909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.4400685E-01 (-0.1936521E-03) number of electron 674.0000010 magnetization 0.0239728 augmentation part 200.2153742 magnetization 0.0437642 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.136786 electrons x Angstroem Tr[quadrupol] -14417.503684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000547 eV added-field ion interaction -5.239086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15060E-01 rms(broyden)= 0.15060E-01 rms(prec ) = 0.17243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 24.5216 9.1201 3.1802 3.1802 2.2880 2.2880 1.9520 1.9520 1.4081 1.4081 1.3260 0.9125 0.9125 0.9817 0.9817 0.7318 0.7318 0.5614 0.5614 0.6431 0.6431 0.5643 0.5643 0.5085 0.1195 0.4165 0.3521 0.3521 0.3282 0.3103 0.3103 0.3152 0.2891 0.2771 0.2528 0.2473 0.2446 0.2369 0.1997 0.1936 0.1786 0.1692 0.1661 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41267043 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403351.35787455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97293517 PAW double counting = 61711.25388590 -60089.68936999 entropy T*S EENTRO = -0.00175574 eigenvalues EBANDS = -2520.62574591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59643242 eV energy without entropy = -416.59467668 energy(sigma->0) = -416.59584717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11191 total energy-change (2. order) :-0.4526801E-01 (-0.1148499E-03) number of electron 674.0000010 magnetization -0.0976058 augmentation part 200.2151356 magnetization -0.0828182 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.145067 electrons x Angstroem Tr[quadrupol] -14417.425149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000616 eV added-field ion interaction -5.556263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16518E-01 rms(broyden)= 0.16518E-01 rms(prec ) = 0.20489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 24.6274 9.5021 2.6509 2.3346 2.3346 1.8183 1.8183 2.0989 1.2785 1.2785 1.0745 0.8521 0.8521 0.7430 0.7430 0.7974 0.5950 0.5950 0.4845 0.4845 0.1095 0.3919 0.3919 0.3726 0.3386 0.3140 0.3140 0.1663 0.1676 0.1693 0.1783 0.1999 0.1936 0.2910 0.2758 0.2557 0.2557 0.2461 0.2394 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.09542448 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403350.75966088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92951477 PAW double counting = 61710.09037153 -60088.54096380 entropy T*S EENTRO = -0.00175757 eigenvalues EBANDS = -2520.89345122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64170043 eV energy without entropy = -416.63994286 energy(sigma->0) = -416.64111458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.3565624E-01 (-0.9593697E-04) number of electron 674.0000010 magnetization -0.0310803 augmentation part 200.2108705 magnetization 0.0063091 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.169585 electrons x Angstroem Tr[quadrupol] -14417.601355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000841 eV added-field ion interaction -6.495345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14183E-01 rms(broyden)= 0.14182E-01 rms(prec ) = 0.19051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5690 24.5530 10.4506 2.6898 2.3465 2.3465 2.4119 1.8334 1.8334 1.4892 1.2789 1.2789 0.8682 0.8682 0.7371 0.7371 0.7968 0.6369 0.6369 0.5407 0.5407 0.4335 0.1107 0.3826 0.3826 0.3294 0.3294 0.3166 0.3166 0.1782 0.1693 0.1676 0.1662 0.1937 0.1999 0.2808 0.2586 0.2586 0.2554 0.2464 0.2420 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15611687 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403356.49736290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91559974 PAW double counting = 61705.45614763 -60083.89258162 entropy T*S EENTRO = -0.00169455 eigenvalues EBANDS = -2514.25240410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67735667 eV energy without entropy = -416.67566212 energy(sigma->0) = -416.67679182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.4621186E-01 (-0.5593204E-04) number of electron 674.0000010 magnetization 0.0187179 augmentation part 200.2094416 magnetization 0.0364509 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.177217 electrons x Angstroem Tr[quadrupol] -14417.609999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction -6.787678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80111E-02 rms(broyden)= 0.80105E-02 rms(prec ) = 0.10906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 24.4793 11.1122 2.6850 2.6850 2.4023 2.4023 1.8319 1.8319 1.7172 1.2815 1.2815 0.8777 0.8777 0.8017 0.7347 0.7347 0.6658 0.6658 0.5413 0.5413 0.4681 0.1088 0.4262 0.3798 0.3798 0.3263 0.3184 0.3184 0.3135 0.1782 0.1661 0.1676 0.1693 0.1999 0.1937 0.2810 0.2581 0.2581 0.2510 0.2460 0.2416 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86370702 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403357.64718278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87550968 PAW double counting = 61705.55268992 -60084.00124334 entropy T*S EENTRO = -0.00175034 eigenvalues EBANDS = -2512.80412096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72356853 eV energy without entropy = -416.72181820 energy(sigma->0) = -416.72298509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.1653508E-01 (-0.2045888E-04) number of electron 674.0000010 magnetization 0.0306434 augmentation part 200.2083483 magnetization 0.0335945 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.183451 electrons x Angstroem Tr[quadrupol] -14417.463233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000985 eV added-field ion interaction -10.857905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46593E-02 rms(broyden)= 0.46588E-02 rms(prec ) = 0.57493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 24.3944 11.6227 2.7487 2.7487 2.5225 2.5225 1.8278 1.8278 1.8384 1.2778 1.2778 0.9190 0.9190 0.8375 0.7405 0.7405 0.7075 0.7075 0.5945 0.5945 0.4970 0.4409 0.1054 0.3750 0.3750 0.3404 0.3387 0.3174 0.3174 0.1783 0.1661 0.1676 0.1692 0.1937 0.1999 0.3026 0.2761 0.2578 0.2578 0.2490 0.2455 0.2411 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.79341417 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403359.14443814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86284981 PAW double counting = 61705.43062666 -60083.88415078 entropy T*S EENTRO = -0.00179585 eigenvalues EBANDS = -2507.23543174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74010361 eV energy without entropy = -416.73830776 energy(sigma->0) = -416.73950499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8980 total energy-change (2. order) :-0.4336357E-02 (-0.7504292E-05) number of electron 674.0000010 magnetization 0.0243674 augmentation part 200.2077808 magnetization 0.0211770 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.190375 electrons x Angstroem Tr[quadrupol] -14417.462487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction -12.403713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44030E-02 rms(broyden)= 0.44027E-02 rms(prec ) = 0.58647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 24.3078 11.9770 2.9128 2.9128 2.5492 2.5492 1.8281 1.8281 1.8449 1.2588 1.2588 1.0994 0.8822 0.8822 0.7407 0.7407 0.7406 0.7406 0.6190 0.6079 0.6079 0.4715 0.4438 0.1077 0.3800 0.3800 0.3291 0.3291 0.3185 0.3185 0.1663 0.1675 0.1693 0.1783 0.1937 0.1999 0.2933 0.2763 0.2571 0.2571 0.2473 0.2426 0.2426 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.24752988 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403360.67153102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86104730 PAW double counting = 61704.65664307 -60083.10681906 entropy T*S EENTRO = -0.00181441 eigenvalues EBANDS = -2504.16831799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74443997 eV energy without entropy = -416.74262556 energy(sigma->0) = -416.74383516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8639 total energy-change (2. order) :-0.1996584E-02 (-0.5922558E-05) number of electron 674.0000010 magnetization 0.0149949 augmentation part 200.2075495 magnetization 0.0111658 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.196973 electrons x Angstroem Tr[quadrupol] -14417.550573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001135 eV added-field ion interaction -12.245922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38938E-02 rms(broyden)= 0.38935E-02 rms(prec ) = 0.53122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 16.6846 9.1263 3.5609 2.3704 2.3704 1.5534 1.5534 1.6275 1.6275 1.5998 1.2637 0.9852 0.7819 0.7819 0.5853 0.5853 0.6126 0.5855 0.5127 0.5127 0.0898 0.3901 0.3901 0.3608 0.1661 0.1675 0.1696 0.1775 0.1930 0.3217 0.3067 0.3051 0.2238 0.2883 0.2756 0.2712 0.2392 0.2498 0.2439 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.40524607 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403362.25253552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86225313 PAW double counting = 61703.73750054 -60082.18326467 entropy T*S EENTRO = -0.00181773 eigenvalues EBANDS = -2502.75264062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74643655 eV energy without entropy = -416.74461882 energy(sigma->0) = -416.74583064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7092 total energy-change (2. order) : 0.8063302E-03 (-0.2305618E-05) number of electron 674.0000010 magnetization -0.0138717 augmentation part 200.2083607 magnetization -0.0142551 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.198805 electrons x Angstroem Tr[quadrupol] -14417.623874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction -11.766614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18460E-02 rms(broyden)= 0.18456E-02 rms(prec ) = 0.20955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 16.8634 9.4441 3.8331 2.4040 2.4040 1.5694 1.5694 1.8309 1.6412 1.6412 1.3918 0.9801 0.8218 0.8218 0.6481 0.6186 0.5761 0.5761 0.5527 0.5142 0.5142 0.0809 0.3949 0.3604 0.3604 0.1660 0.1676 0.1697 0.1775 0.1930 0.3173 0.3065 0.3052 0.2229 0.2839 0.2726 0.2631 0.2382 0.2495 0.2440 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.88453284 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403363.22816271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86643215 PAW double counting = 61703.54154195 -60081.98685788 entropy T*S EENTRO = -0.00177442 eigenvalues EBANDS = -2502.26016442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74563022 eV energy without entropy = -416.74385580 energy(sigma->0) = -416.74503875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7512 total energy-change (2. order) :-0.1465938E-02 (-0.3021278E-05) number of electron 674.0000010 magnetization -0.0274099 augmentation part 200.2083303 magnetization -0.0228763 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.202058 electrons x Angstroem Tr[quadrupol] -14417.650158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001194 eV added-field ion interaction -11.959195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16087E-02 rms(broyden)= 0.16083E-02 rms(prec ) = 0.18517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 16.8593 9.7990 3.9995 2.4447 2.4447 1.6289 1.6289 1.8675 1.5613 1.5613 1.4682 1.0253 0.8474 0.8474 0.8450 0.6021 0.6021 0.6039 0.6039 0.5160 0.5160 0.0784 0.4145 0.3950 0.3607 0.1660 0.1676 0.1697 0.1775 0.1929 0.3352 0.2225 0.3156 0.3040 0.3040 0.2692 0.2692 0.2816 0.2381 0.2495 0.2444 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.69191444 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403363.88761891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86557083 PAW double counting = 61703.18662527 -60081.63027017 entropy T*S EENTRO = -0.00178713 eigenvalues EBANDS = -2501.41035276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74709616 eV energy without entropy = -416.74530903 energy(sigma->0) = -416.74650045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7213 total energy-change (2. order) :-0.9441071E-03 (-0.2148386E-05) number of electron 674.0000010 magnetization -0.0130215 augmentation part 200.2083674 magnetization -0.0064484 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.204746 electrons x Angstroem Tr[quadrupol] -14417.677195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001226 eV added-field ion interaction -12.118269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17262E-02 rms(broyden)= 0.17259E-02 rms(prec ) = 0.18000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 17.5719 10.7380 4.1080 2.4770 2.4770 1.5297 1.5297 1.8172 1.8172 1.6228 1.6228 1.3649 0.9593 0.7992 0.7992 0.6421 0.6421 0.5908 0.5908 0.0704 0.5337 0.4952 0.4952 0.3899 0.3823 0.3606 0.1660 0.1676 0.1697 0.1775 0.1929 0.2224 0.3258 0.3085 0.3043 0.3043 0.2702 0.2702 0.2820 0.2380 0.2491 0.2445 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.53280799 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403364.56560514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86546941 PAW double counting = 61703.22222736 -60081.66698170 entropy T*S EENTRO = -0.00178986 eigenvalues EBANDS = -2500.57299057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74804027 eV energy without entropy = -416.74625041 energy(sigma->0) = -416.74744365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6618 total energy-change (2. order) :-0.3307628E-03 (-0.9428372E-06) number of electron 674.0000010 magnetization -0.0035001 augmentation part 200.2081810 magnetization -0.0000002 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.206322 electrons x Angstroem Tr[quadrupol] -14417.693772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001245 eV added-field ion interaction -12.211519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10187E-02 rms(broyden)= 0.10182E-02 rms(prec ) = 0.11116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 17.8672 11.0860 4.2454 2.4866 2.4866 1.4891 1.4891 1.7809 1.7809 1.8580 1.8580 1.3812 0.9828 0.7874 0.7874 0.6805 0.6245 0.6076 0.6076 0.5421 0.5082 0.5082 0.0715 0.4242 0.3951 0.3605 0.3522 0.1660 0.1676 0.1697 0.1775 0.1929 0.2222 0.3179 0.3040 0.3040 0.2953 0.2715 0.2715 0.2769 0.2380 0.2491 0.2443 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.43953907 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403365.07186102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86640382 PAW double counting = 61703.50904122 -60081.95500238 entropy T*S EENTRO = -0.00179391 eigenvalues EBANDS = -2499.97352009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74837103 eV energy without entropy = -416.74657712 energy(sigma->0) = -416.74777306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5445 total energy-change (2. order) :-0.1205996E-03 (-0.4166626E-06) number of electron 674.0000010 magnetization -0.0025259 augmentation part 200.2081077 magnetization -0.0011743 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.207408 electrons x Angstroem Tr[quadrupol] -14417.673359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001259 eV added-field ion interaction -12.894641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64885E-03 rms(broyden)= 0.64808E-03 rms(prec ) = 0.85842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 13.9281 10.0414 3.9854 2.3119 2.3119 1.4945 1.4945 2.0664 1.5848 1.5237 1.5237 0.8956 0.7520 0.7520 0.6578 0.5917 0.5917 0.6055 0.5239 0.0855 0.4327 0.4327 0.3985 0.3830 0.1776 0.1658 0.1695 0.1674 0.2113 0.3316 0.3138 0.3058 0.2832 0.2722 0.2610 0.2610 0.2374 0.2521 0.2444 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.75640401 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403365.39502447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86705797 PAW double counting = 61703.59247397 -60082.03845403 entropy T*S EENTRO = -0.00179504 eigenvalues EBANDS = -2498.96797630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74849163 eV energy without entropy = -416.74669659 energy(sigma->0) = -416.74789328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4752 total energy-change (2. order) :-0.5734496E-04 (-0.1972797E-06) number of electron 674.0000010 magnetization 0.0007132 augmentation part 200.2081479 magnetization 0.0017081 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.208041 electrons x Angstroem Tr[quadrupol] -14417.682776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001266 eV added-field ion interaction -12.933972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39893E-03 rms(broyden)= 0.39770E-03 rms(prec ) = 0.52406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 13.8985 10.5234 3.9963 2.4194 2.4194 1.4895 1.4895 1.9438 1.7200 1.7200 1.6153 0.8945 0.7600 0.7600 0.6797 0.6269 0.6269 0.6042 0.5526 0.5526 0.0857 0.4117 0.4117 0.3942 0.3652 0.1776 0.1659 0.1674 0.1696 0.2107 0.3241 0.3067 0.3123 0.2837 0.2723 0.2650 0.2371 0.2547 0.2530 0.2445 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.71706521 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403365.63217656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86735876 PAW double counting = 61703.47454985 -60081.91977052 entropy T*S EENTRO = -0.00179518 eigenvalues EBANDS = -2498.69260279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74854898 eV energy without entropy = -416.74675379 energy(sigma->0) = -416.74795058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3888 total energy-change (2. order) :-0.7152480E-04 (-0.1059162E-06) number of electron 674.0000010 magnetization 0.0017393 augmentation part 200.2080550 magnetization 0.0019280 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.208682 electrons x Angstroem Tr[quadrupol] -14417.659360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction -13.596455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41893E-03 rms(broyden)= 0.41777E-03 rms(prec ) = 0.59935E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 13.9125 10.5691 4.0757 2.5230 2.5230 1.4911 1.4911 1.9833 1.9833 1.7046 1.6381 0.9138 0.9138 0.7582 0.7582 0.6391 0.6072 0.5877 0.5877 0.0853 0.5281 0.4850 0.4061 0.4061 0.3857 0.1775 0.1659 0.1695 0.1674 0.3505 0.2115 0.3226 0.3063 0.3087 0.2824 0.2713 0.2699 0.2370 0.2529 0.2512 0.2444 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.05457450 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403365.85204456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86770666 PAW double counting = 61703.50887777 -60081.95378660 entropy T*S EENTRO = -0.00179774 eigenvalues EBANDS = -2497.81097279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74862050 eV energy without entropy = -416.74682276 energy(sigma->0) = -416.74802125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3957 total energy-change (2. order) :-0.8205017E-04 (-0.1129438E-06) number of electron 674.0000010 magnetization 0.0000159 augmentation part 200.2080371 magnetization -0.0000768 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.209300 electrons x Angstroem Tr[quadrupol] -14417.636611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001282 eV added-field ion interaction -14.261254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24614E-03 rms(broyden)= 0.24415E-03 rms(prec ) = 0.33420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 14.1026 10.5588 4.1460 2.6577 2.6577 2.1399 2.1399 1.5038 1.5038 1.7417 1.6594 1.0823 0.9092 0.7624 0.7624 0.6501 0.6501 0.6080 0.5912 0.5912 0.5337 0.0854 0.4062 0.4062 0.4044 0.3781 0.1775 0.1659 0.1695 0.1674 0.2108 0.3452 0.3197 0.3069 0.3069 0.2823 0.2717 0.2717 0.2370 0.2528 0.2495 0.2443 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.38976842 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403366.08287322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86800314 PAW double counting = 61703.48790960 -60081.93281215 entropy T*S EENTRO = -0.00179605 eigenvalues EBANDS = -2496.91572455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74870255 eV energy without entropy = -416.74690650 energy(sigma->0) = -416.74810387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4669 total energy-change (2. order) :-0.8418266E-04 (-0.1461435E-06) number of electron 674.0000010 magnetization -0.0007831 augmentation part 200.2080704 magnetization -0.0005810 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.208110 electrons x Angstroem Tr[quadrupol] -14418.083975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001267 eV added-field ion interaction -5.487230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12353E-02 rms(broyden)= 0.12348E-02 rms(prec ) = 0.18245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 14.1054 10.5936 4.1455 2.7567 2.7567 2.1366 2.1366 1.5071 1.5071 1.8088 1.6633 1.1052 0.9296 0.7687 0.7687 0.7141 0.0305 0.6266 0.6266 0.6101 0.5636 0.5636 0.5147 0.4025 0.4025 0.4042 0.3667 0.1778 0.1659 0.1694 0.1676 0.2108 0.3312 0.3200 0.3086 0.3011 0.2799 0.2759 0.2706 0.2537 0.2493 0.2380 0.2459 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16380639 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403366.22414604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86805488 PAW double counting = 61703.42628712 -60081.87110710 entropy T*S EENTRO = -0.00179287 eigenvalues EBANDS = -2505.54871138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74878673 eV energy without entropy = -416.74699387 energy(sigma->0) = -416.74818911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2522 total energy-change (2. order) :-0.2084416E-04 (-0.1155095E-07) number of electron 674.0000010 magnetization -0.0015336 augmentation part 200.2080785 magnetization -0.0012132 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.207854 electrons x Angstroem Tr[quadrupol] -14418.273414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001264 eV added-field ion interaction -1.759531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10678E-02 rms(broyden)= 0.10674E-02 rms(prec ) = 0.15933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 11.5880 8.0771 4.1136 2.7846 2.7846 2.1767 1.7451 1.4244 1.4244 1.1012 1.1012 0.9692 0.8662 0.8363 0.0262 0.6869 0.6869 0.5481 0.5481 0.6402 0.5755 0.4557 0.4027 0.1897 0.1691 0.1676 0.1659 0.3693 0.3338 0.3338 0.3135 0.3135 0.2982 0.2826 0.2763 0.2722 0.2373 0.2482 0.2427 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89150852 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403366.22983700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86799043 PAW double counting = 61703.40070334 -60081.84545622 entropy T*S EENTRO = -0.00179345 eigenvalues EBANDS = -2509.27074546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74880758 eV energy without entropy = -416.74701413 energy(sigma->0) = -416.74820976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2395 total energy-change (2. order) :-0.1736763E-04 (-0.5568437E-08) number of electron 674.0000010 magnetization -0.0002983 augmentation part 200.2080788 magnetization 0.0001370 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.208134 electrons x Angstroem Tr[quadrupol] -14418.368485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001267 eV added-field ion interaction 0.101082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43527E-03 rms(broyden)= 0.43412E-03 rms(prec ) = 0.63830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 11.6019 8.2615 4.1776 2.9179 2.9179 2.1032 1.7583 1.4805 1.4805 1.0829 1.0829 0.9633 0.9160 0.8465 0.0202 0.6649 0.6649 0.6582 0.5554 0.5554 0.5653 0.5175 0.4480 0.1659 0.1676 0.1692 0.1891 0.3587 0.3587 0.3681 0.3168 0.3061 0.3057 0.2825 0.2769 0.2723 0.2333 0.2367 0.2511 0.2511 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75211809 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403366.22938216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86791889 PAW double counting = 61703.38944612 -60081.83434864 entropy T*S EENTRO = -0.00179458 eigenvalues EBANDS = -2511.13160493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74882494 eV energy without entropy = -416.74703037 energy(sigma->0) = -416.74822675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2641 total energy-change (2. order) :-0.1479915E-04 (-0.1697588E-07) number of electron 674.0000010 magnetization -0.0004520 augmentation part 200.2080575 magnetization -0.0003050 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.208672 electrons x Angstroem Tr[quadrupol] -14418.403153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction 0.723943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16185E-03 rms(broyden)= 0.15873E-03 rms(prec ) = 0.20002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 11.6163 8.2471 4.6830 3.2306 2.7414 2.0472 1.7179 1.5906 1.5906 1.0975 1.0975 0.9665 0.9665 0.8675 0.0115 0.7406 0.7406 0.6770 0.5529 0.5529 0.6108 0.5934 0.4488 0.3939 0.1659 0.1690 0.1676 0.1882 0.2028 0.3699 0.3612 0.3220 0.3220 0.3087 0.2373 0.2432 0.2473 0.2534 0.2888 0.2722 0.2766 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37497313 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403366.28373400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86800575 PAW double counting = 61703.38449393 -60081.82941786 entropy T*S EENTRO = -0.00179616 eigenvalues EBANDS = -2511.70018680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74883974 eV energy without entropy = -416.74704358 energy(sigma->0) = -416.74824102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3689 total energy-change (2. order) :-0.2144581E-04 (-0.6320477E-07) number of electron 674.0000010 magnetization -0.0000427 augmentation part 200.2080470 magnetization 0.0001223 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.209439 electrons x Angstroem Tr[quadrupol] -14418.407542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001283 eV added-field ion interaction 0.726602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60441E-03 rms(broyden)= 0.60358E-03 rms(prec ) = 0.88823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 11.6093 8.2778 4.8788 3.2461 2.7145 1.9901 1.8263 1.8263 1.5919 1.1155 1.1155 0.9428 0.9428 0.9441 0.9441 0.7506 0.0105 0.6737 0.5311 0.5311 0.6228 0.5885 0.4652 0.4433 0.3828 0.1817 0.1659 0.1691 0.1676 0.1955 0.3659 0.3402 0.3231 0.3151 0.3092 0.2827 0.2827 0.2744 0.2736 0.2369 0.2404 0.2484 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37762194 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403366.35547917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86806892 PAW double counting = 61703.38004283 -60081.82510799 entropy T*S EENTRO = -0.00179669 eigenvalues EBANDS = -2511.63103329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74886119 eV energy without entropy = -416.74706450 energy(sigma->0) = -416.74826229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2287 total energy-change (2. order) :-0.4721580E-05 (-0.4545926E-08) number of electron 674.0000010 magnetization -0.0000427 augmentation part 200.2080470 magnetization 0.0001223 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.209622 electrons x Angstroem Tr[quadrupol] -14418.409359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction 0.727239 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37825702 Ewald energy TEWEN = 353428.48818895 -Hartree energ DENC = -403366.38546042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86811959 PAW double counting = 61703.38500054 -60081.83009305 entropy T*S EENTRO = -0.00179698 eigenvalues EBANDS = -2511.60171487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74886591 eV energy without entropy = -416.74706894 energy(sigma->0) = -416.74826692 -------------------------------------------------------------------------------------------------------- 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 -73.8210 2 -73.8115 3 -73.8142 4 -73.8216 5 -73.8214 6 -73.8223 7 -73.8190 8 -73.8263 9 -73.8294 10 -73.8102 11 -73.8213 12 -73.8092 13 -73.8252 14 -73.8182 15 -73.8249 16 -73.8155 17 -74.3339 18 -74.3458 19 -74.3321 20 -74.3344 21 -74.3313 22 -74.3452 23 -74.3315 24 -74.3525 25 -74.3381 26 -74.3338 27 -74.3377 28 -74.3335 29 -74.3436 30 -74.3402 31 -74.3400 32 -74.3465 33 -74.3634 34 -74.3354 35 -74.3592 36 -74.3413 37 -74.3307 38 -74.3240 39 -74.3342 40 -74.3357 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) -37.71557 E6 (eV) : -19.9429 E8 (eV) : -17.7727 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388964.10804388326.18756************ -453.83990 -154.20711 46.82905 Hartree399234.07881398716.58357************ -291.22473 -154.12066 58.38024 E(xc) -2991.11374 -2991.41839 -3010.11357 -0.60880 -0.11924 -0.02473 Local ************************806265.05825 719.59439 302.28954 -110.15754 n-local 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of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.708E+00 0.132E+00 0.287E+04 0.695E+00 -.100E+00 -.287E+04 0.162E-01 -.332E-01 -.102E+01 -.652E-03 -.211E-03 -.100E-01 0.343E+00 -.104E+01 0.287E+04 -.331E+00 0.103E+01 -.287E+04 -.110E-01 0.616E-02 -.100E+01 -.253E-03 -.239E-03 -.100E-01 -.280E-01 -.780E+00 0.287E+04 0.494E-01 0.793E+00 -.287E+04 -.215E-01 -.136E-01 -.103E+01 -.116E-03 -.364E-03 -.964E-02 0.994E+00 -.205E+01 0.287E+04 -.987E+00 0.205E+01 -.287E+04 -.679E-02 -.428E-02 -.103E+01 0.166E-03 -.432E-03 -.105E-01 0.716E+00 0.178E+01 0.287E+04 -.723E+00 -.176E+01 -.287E+04 0.125E-01 -.230E-01 -.103E+01 -.301E-03 0.257E-04 -.105E-01 0.355E+00 0.109E+01 0.287E+04 -.347E+00 -.108E+01 -.286E+04 -.646E-02 -.130E-01 -.108E+01 -.186E-03 0.744E-04 -.108E-01 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-.659E+01 0.152E-03 0.437E-04 0.653E-02 ----------------------------------------------------------------------------------------------- -.670E+02 -.379E+02 -.158E+02 0.171E-12 0.000E+00 0.364E-11 0.670E+02 0.379E+02 0.172E+02 0.478E-03 0.867E-04 -.142E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00197 6.36608 0.01960 0.001937 -0.002074 -0.007045 9.61869 8.76655 0.01605 0.000494 -0.002021 0.001495 8.23240 6.36683 0.01858 -0.000068 -0.001263 -0.010308 6.84445 8.76711 0.02576 0.000577 -0.002655 -0.006596 12.38714 3.96462 0.02070 0.004801 -0.002075 -0.006743 11.00381 1.56233 0.03042 0.001073 -0.001048 0.001792 9.61791 3.96441 0.02191 -0.000039 -0.002153 -0.010785 2.68878 1.56538 0.02148 0.000293 0.002871 0.000182 15.16001 8.76638 0.03072 0.003979 -0.001878 -0.003487 13.77197 6.36755 0.01640 0.003071 -0.001901 -0.002144 12.38728 8.76589 0.02274 0.002552 -0.002113 0.002481 5.45887 6.36650 0.01578 0.002659 -0.000350 -0.006949 8.23094 1.56240 0.02638 0.001605 -0.000103 -0.003701 6.84665 3.96359 0.01983 0.000962 -0.000312 -0.010758 5.45998 1.56317 0.02560 0.001005 -0.001343 -0.004667 4.07334 3.96403 0.01609 0.000058 0.000316 -0.011115 12.38787 7.16121 2.31737 0.002661 -0.002328 -0.006346 11.00385 4.75776 2.31640 0.004947 -0.001524 -0.019234 9.61866 7.16418 2.31349 0.004282 -0.003696 -0.010074 13.77404 4.76041 2.30772 0.003383 -0.002002 -0.005803 11.00370 9.56085 2.32318 0.003077 0.003563 -0.006425 4.07768 2.36196 2.31932 0.002251 0.004596 -0.005561 8.23483 9.56578 2.31424 -0.003988 0.006835 -0.019580 12.39321 2.35841 2.32228 -0.005497 0.005973 0.001635 8.23218 4.76036 2.31075 -0.003436 -0.004263 -0.012677 6.84378 7.16141 2.31270 0.000179 -0.003282 -0.006579 5.45887 4.75923 2.30649 -0.001837 -0.000603 -0.017916 15.16017 7.15924 2.31622 0.000413 0.000007 -0.006243 9.61902 2.35599 2.32111 -0.003946 0.006103 -0.001801 13.77344 9.56072 2.32614 0.002848 -0.000656 -0.003885 6.84595 2.35921 2.32132 0.003239 0.004140 -0.010344 16.54727 9.55547 2.33389 -0.000723 0.004290 -0.007655 5.46117 3.15295 4.57283 0.001890 -0.003467 -0.017323 4.06923 5.55328 4.55348 -0.004804 0.002877 -0.002847 2.68485 3.15292 4.57462 -0.003813 -0.000303 -0.007945 12.38431 5.55114 4.56820 0.002950 0.001891 -0.010920 6.84630 0.75650 4.58635 0.001253 -0.000631 -0.007745 11.00234 7.95752 4.58003 0.002422 0.001889 -0.012556 4.07319 0.75881 4.58166 0.000741 0.000350 -0.008852 13.77389 7.96201 4.57641 0.001496 0.003436 -0.005154 9.62250 5.55329 4.56362 0.005037 -0.001182 -0.035458 8.23991 3.15167 4.56987 -0.013823 -0.002937 -0.028372 6.84595 5.55547 4.55387 -0.010045 -0.000974 -0.031536 11.00584 3.14646 4.57794 0.007999 -0.001694 -0.023960 8.23119 7.97267 4.55998 -0.001341 0.031443 -0.048104 1.30068 0.75531 4.58572 -0.002521 0.003591 -0.009466 5.45949 7.95202 4.58833 0.001475 0.003063 -0.015673 9.61859 0.75271 4.58994 -0.001716 0.003925 -0.008513 6.84623 3.93914 6.83827 -0.035289 -0.012569 -0.104404 5.45584 1.54424 6.88479 0.001927 -0.005069 -0.012252 4.05351 3.94147 6.84195 -0.005513 -0.011090 -0.023690 8.23135 1.54840 6.88765 0.001090 -0.005684 -0.030738 5.45543 6.35075 6.84386 -0.010893 0.018447 -0.025120 15.15420 8.75422 6.89145 -0.001227 0.002871 -0.012256 13.75444 6.35974 6.84176 -0.005135 -0.000699 -0.003884 12.38481 8.75566 6.88594 -0.002515 0.004880 -0.012513 2.68019 1.54572 6.88463 0.003399 0.001927 -0.016680 12.37888 3.95018 6.87678 0.007805 0.003685 -0.011753 10.99916 1.54886 6.89140 0.002077 -0.000055 -0.019145 9.62620 3.94649 6.86528 0.045504 0.004681 -0.128470 9.61674 8.75781 6.87968 -0.000798 0.003595 -0.018095 8.24546 6.37741 6.81153 0.028308 0.028086 -0.044979 6.84665 8.75733 6.88412 -0.000992 0.002535 -0.017333 11.00180 6.35464 6.87639 -0.005651 -0.003472 -0.018617 8.21833 3.97309 9.50937 0.316662 0.140230 -0.996305 8.19584 5.45409 8.70753 0.003522 -0.520935 0.324434 5.54856 4.87342 9.57269 0.010820 -0.025743 0.061701 4.71077 6.17341 9.55646 -0.146030 0.039038 0.074713 7.75319 4.83844 9.38591 -0.316798 1.216345 -0.808576 4.70819 5.25328 9.23246 0.152038 0.119061 0.129332 8.53784 3.29444 10.93508 0.175549 -1.277596 1.006032 6.38118 4.50107 11.48274 0.299460 -0.537981 0.636500 7.83610 4.40527 11.56650 -0.537331 0.775186 0.563359 ----------------------------------------------------------------------------------- total drift: -0.000153 0.000220 -0.011556 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4644351295 eV energy without entropy= -454.4626381538 energy(sigma->0) = -454.46383614 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.374 0.214 7.202 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 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.201 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 7.197 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 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 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 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 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 0.272 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 0.274 7.199 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.203 7.842 46 0.365 0.273 7.198 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.218 7.802 50 0.375 0.213 7.206 7.793 51 0.367 0.212 7.211 7.790 52 0.375 0.214 7.204 7.793 53 0.365 0.216 7.209 7.790 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 7.792 60 0.376 0.216 7.213 7.805 61 0.376 0.216 7.201 7.793 62 0.386 0.229 7.222 7.837 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.794 65 1.157 0.738 0.392 2.287 66 1.134 0.656 0.322 2.112 67 1.155 0.640 0.349 2.144 68 1.178 0.629 0.352 2.159 69 0.149 0.640 0.000 0.789 70 0.148 0.638 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.155 0.624 0.000 0.779 73 0.524 0.688 0.109 1.321 -------------------------------------------------- tot 29.44 21.50 462.39 513.34 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): 5799.622 User time (sec): 4565.942 System time (sec): 1233.679 Elapsed time (sec): 5810.627 Maximum memory used (kb): 216112. Average memory used (kb): N/A Minor page faults: 146191 Major page faults: 5 Voluntary context switches: 3440