vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.23 13:19:30 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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79 32 2.81 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 16 2.77 8 2.77 6 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 7 2.77 5 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.78 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 10 2.77 4 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 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 28 2.80 17 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- 4 2.77 9 2.77 16 2.77 10 2.77 3 2.77 14 2.78 27 2.79 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 15 2.77 11 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 13 2.77 2 2.77 14 2.77 8 2.77 16 2.77 22 2.79 31 2.79 21 2.80 16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80 22 2.81 17 0.744 0.746 0.080- 19 2.77 30 2.77 21 2.77 40 2.77 36 2.77 28 2.77 20 2.77 38 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 25 2.77 29 2.78 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 41 2.76 45 2.76 21 2.77 17 2.77 23 2.77 38 2.77 18 2.78 25 2.78 26 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 17 2.77 24 2.77 28 2.77 36 2.77 22 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 38 2.77 39 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.78 15 2.79 8 2.79 16 2.81 23 0.244 0.996 0.080- 45 2.74 24 2.76 22 2.77 21 2.77 19 2.77 32 2.77 39 2.78 26 2.78 46 2.78 8 2.79 4 2.79 2 2.80 24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.76 22 2.77 18 2.77 20 2.77 29 2.77 32 2.77 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78 19 2.78 7 2.78 14 2.79 3 2.79 26 0.244 0.746 0.079- 43 2.74 32 2.76 45 2.76 28 2.77 27 2.78 25 2.78 23 2.78 19 2.78 47 2.78 4 2.79 3 2.79 12 2.80 27 0.244 0.495 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 25 2.78 33 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 40 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.78 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.995 0.080- 40 2.76 37 2.77 17 2.77 21 2.77 31 2.77 28 2.77 29 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.245 0.080- 42 2.75 33 2.75 21 2.77 30 2.77 22 2.77 29 2.77 25 2.77 27 2.78 37 2.78 13 2.79 15 2.79 14 2.80 32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.76 28 2.77 29 2.77 30 2.77 24 2.77 23 2.77 9 2.80 4 2.81 6 2.81 33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.76 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78 51 2.78 43 2.78 42 2.79 50 2.83 34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78 43 2.78 53 2.78 51 2.79 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 44 2.77 20 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 48 2.78 31 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77 39 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.78 23 2.78 22 2.78 50 2.80 61 2.80 57 2.80 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 55 2.77 47 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.76 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78 60 2.79 44 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.74 31 2.75 25 2.77 49 2.77 48 2.77 44 2.77 37 2.77 41 2.78 33 2.79 60 2.79 43 2.79 52 2.82 43 0.328 0.579 0.156- 26 2.74 25 2.74 27 2.75 47 2.77 62 2.77 41 2.78 34 2.78 33 2.78 49 2.79 42 2.79 53 2.79 45 2.79 44 0.830 0.327 0.157- 35 2.75 24 2.75 46 2.75 29 2.76 60 2.76 48 2.77 36 2.77 42 2.77 18 2.78 41 2.79 58 2.80 59 2.82 45 0.327 0.831 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 39 2.77 47 2.77 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 43 2.77 45 2.77 40 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.77 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.76 42 2.77 50 2.77 52 2.77 53 2.78 43 2.79 51 2.79 60 2.79 62 2.83 50 0.411 0.161 0.237- 61 2.75 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.79 53 2.79 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79 42 2.82 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 49 2.78 34 2.78 55 2.79 43 2.79 51 2.79 62 2.80 54 0.911 0.911 0.237- 52 2.76 56 2.77 53 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 64 2.76 50 2.76 61 2.77 52 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 57 2.77 59 2.77 64 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.663 0.411 0.235- 66 2.71 58 2.75 59 2.76 44 2.76 64 2.77 52 2.78 42 2.79 41 2.79 49 2.79 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.76 43 2.77 53 2.80 60 2.81 49 2.83 63 0.161 0.912 0.237- 62 2.75 57 2.75 59 2.76 61 2.77 54 2.78 53 2.78 46 2.80 47 2.81 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.76 60 2.77 58 2.78 61 2.78 38 2.80 36 2.81 41 2.82 65 0.534 0.428 0.325- 69 0.99 66 1.56 66 0.468 0.569 0.299- 69 1.02 65 1.56 62 2.12 60 2.71 67 0.247 0.505 0.330- 70 0.98 68 1.55 68 0.106 0.645 0.329- 70 0.97 67 1.55 69 0.444 0.514 0.321- 65 0.99 66 1.02 70 0.151 0.549 0.318- 68 0.97 67 0.98 71 0.596 0.334 0.378- 72 0.345 0.455 0.403- 73 0.474 0.457 0.397- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660617160 0.662962710 0.000711230 0.411068970 0.912787770 0.000645550 0.410878960 0.662987180 0.000736310 0.160569110 0.912899920 0.000975630 0.910520450 0.412947950 0.000784580 0.910935830 0.162603410 0.001216880 0.660878950 0.412817350 0.000877430 0.160811790 0.162964300 0.000871320 0.910635600 0.912912000 0.001101120 0.910375180 0.663124000 0.000566910 0.660635050 0.912874200 0.000785190 0.160659560 0.662979790 0.000514610 0.660831240 0.162600510 0.001006800 0.411064030 0.412616680 0.000709090 0.410981400 0.162655840 0.000881150 0.160764230 0.412717330 0.000492540 0.744256110 0.745844800 0.079858930 0.744776630 0.495475090 0.079792820 0.494518000 0.746067250 0.079670400 0.994088240 0.495751530 0.079380150 0.494594350 0.995559420 0.080048040 0.244548000 0.245655490 0.079746140 0.244328050 0.996319930 0.079624430 0.994734480 0.245432470 0.080001220 0.494578940 0.495558020 0.079412470 0.244043120 0.745929220 0.079491740 0.244135440 0.495491840 0.079081290 0.994143130 0.745736600 0.079677320 0.744905720 0.245086630 0.079951510 0.744310300 0.995497870 0.080161160 0.494592410 0.245282840 0.079828500 0.994606850 0.995218280 0.080453230 0.327922280 0.327697380 0.156938370 0.077287640 0.578294000 0.156402030 0.077441350 0.328043800 0.157329390 0.827682940 0.578120000 0.157392660 0.577846500 0.078222040 0.157936950 0.577890610 0.828673160 0.157855080 0.327603970 0.079015720 0.157839340 0.827464130 0.829299980 0.157622990 0.578589060 0.578920550 0.156770180 0.579272240 0.327653960 0.156736380 0.327849190 0.578907640 0.156130120 0.829750330 0.326983410 0.157466860 0.326543350 0.831480580 0.156768950 0.077904840 0.078616890 0.158042780 0.077887240 0.828726330 0.157790940 0.828540600 0.078023770 0.158136200 0.411707560 0.410445200 0.234173410 0.411458000 0.160844130 0.237092280 0.160027440 0.410286850 0.234912220 0.661792490 0.160913310 0.236635110 0.160890770 0.661852240 0.234739740 0.910961470 0.911414890 0.237387310 0.909388610 0.662219300 0.235483890 0.661026490 0.911694540 0.237259510 0.160995410 0.160994930 0.237140370 0.911158300 0.411375930 0.236911550 0.911456650 0.161097450 0.237461880 0.663149770 0.411206180 0.235078190 0.411017260 0.912805330 0.237006280 0.411106740 0.665972520 0.233252990 0.161191040 0.912408630 0.237118180 0.661346660 0.662214180 0.237020170 0.534486660 0.427901510 0.324958190 0.468486180 0.569255610 0.298692720 0.247072740 0.505461230 0.329904850 0.106249610 0.644519300 0.328924470 0.443924950 0.514305770 0.321360090 0.150848590 0.548800630 0.318425670 0.596272610 0.334168960 0.378147310 0.345292610 0.454722960 0.403116120 0.473992030 0.457400400 0.397363950 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66061716 0.66296271 0.00071123 0.41106897 0.91278777 0.00064555 0.41087896 0.66298718 0.00073631 0.16056911 0.91289992 0.00097563 0.91052045 0.41294795 0.00078458 0.91093583 0.16260341 0.00121688 0.66087895 0.41281735 0.00087743 0.16081179 0.16296430 0.00087132 0.91063560 0.91291200 0.00110112 0.91037518 0.66312400 0.00056691 0.66063505 0.91287420 0.00078519 0.16065956 0.66297979 0.00051461 0.66083124 0.16260051 0.00100680 0.41106403 0.41261668 0.00070909 0.41098140 0.16265584 0.00088115 0.16076423 0.41271733 0.00049254 0.74425611 0.74584480 0.07985893 0.74477663 0.49547509 0.07979282 0.49451800 0.74606725 0.07967040 0.99408824 0.49575153 0.07938015 0.49459435 0.99555942 0.08004804 0.24454800 0.24565549 0.07974614 0.24432805 0.99631993 0.07962443 0.99473448 0.24543247 0.08000122 0.49457894 0.49555802 0.07941247 0.24404312 0.74592922 0.07949174 0.24413544 0.49549184 0.07908129 0.99414313 0.74573660 0.07967732 0.74490572 0.24508663 0.07995151 0.74431030 0.99549787 0.08016116 0.49459241 0.24528284 0.07982850 0.99460685 0.99521828 0.08045323 0.32792228 0.32769738 0.15693837 0.07728764 0.57829400 0.15640203 0.07744135 0.32804380 0.15732939 0.82768294 0.57812000 0.15739266 0.57784650 0.07822204 0.15793695 0.57789061 0.82867316 0.15785508 0.32760397 0.07901572 0.15783934 0.82746413 0.82929998 0.15762299 0.57858906 0.57892055 0.15677018 0.57927224 0.32765396 0.15673638 0.32784919 0.57890764 0.15613012 0.82975033 0.32698341 0.15746686 0.32654335 0.83148058 0.15676895 0.07790484 0.07861689 0.15804278 0.07788724 0.82872633 0.15779094 0.82854060 0.07802377 0.15813620 0.41170756 0.41044520 0.23417341 0.41145800 0.16084413 0.23709228 0.16002744 0.41028685 0.23491222 0.66179249 0.16091331 0.23663511 0.16089077 0.66185224 0.23473974 0.91096147 0.91141489 0.23738731 0.90938861 0.66221930 0.23548389 0.66102649 0.91169454 0.23725951 0.16099541 0.16099493 0.23714037 0.91115830 0.41137593 0.23691155 0.91145665 0.16109745 0.23746188 0.66314977 0.41120618 0.23507819 0.41101726 0.91280533 0.23700628 0.41110674 0.66597252 0.23325299 0.16119104 0.91240863 0.23711818 0.66134666 0.66221418 0.23702017 0.53448666 0.42790151 0.32495819 0.46848618 0.56925561 0.29869272 0.24707274 0.50546123 0.32990485 0.10624961 0.64451930 0.32892447 0.44392495 0.51430577 0.32136009 0.15084859 0.54880063 0.31842567 0.59627261 0.33416896 0.37814731 0.34529261 0.45472296 0.40311612 0.47399203 0.45740040 0.39736395 position of ions in cartesian coordinates (Angst): 10.99929592 6.36546062 0.02066295 9.61747286 8.76416504 0.01875478 8.23060935 6.36569557 0.02139158 6.84082789 8.76524185 0.02834440 12.38400435 3.96493479 0.02279394 11.00083737 1.56124257 0.03535330 9.61553025 3.96368083 0.02549146 2.68628841 1.56470766 0.02531395 15.15680634 8.76535783 0.03199019 13.76923199 6.36700925 0.01647010 12.38486592 8.76499490 0.02281166 5.45641114 6.36562461 0.01495066 8.22793695 1.56121472 0.02924997 6.84474504 3.96175409 0.02060077 5.45818370 1.56174597 0.02559953 4.07025436 3.96272048 0.01430947 12.38604518 7.16125603 2.32009452 11.00390435 4.75732213 2.31817387 9.61845709 7.16339189 2.31461727 13.76952945 4.75997638 2.30618481 11.00235076 9.55890005 2.32558862 4.07305774 2.35867014 2.31681770 8.23188939 9.56620211 2.31328173 12.38906324 2.35652880 2.32422839 8.23044753 4.75811839 2.30712378 6.84070221 7.16206659 2.30942677 5.45343885 4.75748296 2.29750220 15.15591755 7.16021714 2.31481831 9.61731984 2.35320821 2.32278419 13.77058510 9.55830907 2.32887503 6.84320911 2.35509213 2.31921046 16.54404780 9.55562458 2.33736037 5.45221502 3.14639834 4.55943816 4.06262370 5.55251091 4.54385619 2.67707859 3.14972450 4.57079823 12.38121611 5.55084025 4.57263638 6.84014574 0.75105177 4.58844931 11.00072248 7.95653554 4.58607079 4.07013179 0.75867231 4.58561351 13.77119365 7.96255398 4.57932802 9.62397521 5.55852676 4.55455183 8.23866597 3.14598144 4.55356986 6.84397600 5.55840280 4.53595654 11.01197411 3.13954313 4.57479206 8.22962356 7.98349109 4.55451610 1.29953184 0.75484293 4.59152393 5.45753031 7.95704606 4.58420737 9.61846683 0.74914807 4.59423801 6.83984230 3.94090454 6.80330234 5.45342460 1.54435078 6.88810256 4.04861241 3.93938414 6.82476656 8.22924132 1.54501501 6.87482067 5.45272403 6.35479840 6.81975560 15.15212007 8.75098328 6.89667389 13.75327883 6.35832274 6.84137495 12.38266640 8.75366835 6.89296099 2.67740709 1.54579869 6.88949969 12.38236171 3.94984098 6.88285192 10.99826344 1.54678304 6.89884033 9.63177517 3.94821112 6.82958839 9.61699690 8.76433364 6.88560405 8.24968380 6.39435942 6.77656192 6.84499972 8.76052471 6.88885502 11.00323438 6.35827358 6.88600759 8.29784996 4.10851194 9.44081916 8.34969858 5.46572848 8.67774391 5.54126921 4.85320442 9.58453156 4.75083873 6.18837555 9.55604916 7.77277905 4.93812559 9.33628568 4.71469153 5.26932925 9.25103370 8.46326292 3.20853545 10.98609138 6.34895797 4.36603907 11.71149553 7.79067771 4.39174661 11.54438112 -------------------------------------------------------------------------------------------------------- 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 4612 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226020E+04 (-0.2538762E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.488375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847463 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403907.74674058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94495029 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00341058 eigenvalues EBANDS = 2468.11546941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.01989076 eV energy without entropy = 4226.01648019 energy(sigma->0) = 4226.01875391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330792E+04 (-0.3928697E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.488375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847463 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403907.74674058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94495029 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00158018 eigenvalues EBANDS = -1862.67433527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.77174431 eV energy without entropy = -104.77332450 energy(sigma->0) = -104.77227104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3220784E+03 (-0.3012674E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.488375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847463 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403907.74674058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94495029 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01061532 eigenvalues EBANDS = -2184.76177166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.85014557 eV energy without entropy = -426.86076089 energy(sigma->0) = -426.85368401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8489467E+01 (-0.8386458E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.488375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847463 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403907.74674058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94495029 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01123475 eigenvalues EBANDS = -2193.25185795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33961242 eV energy without entropy = -435.35084717 energy(sigma->0) = -435.34335734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2961000E+00 (-0.2953651E+00) number of electron 674.0000010 magnetization 69.8690513 augmentation part 188.2882277 magnetization 53.6513331 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.488375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99665E+01 rms(broyden)= 0.99661E+01 rms(prec ) = 0.10043E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847463 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403907.74674058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94495029 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01124867 eigenvalues EBANDS = -2193.54797184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.63571240 eV energy without entropy = -435.64696107 energy(sigma->0) = -435.63946196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4619629E+02 (-0.1115622E+02) number of electron 674.0000010 magnetization 67.2580352 augmentation part 199.4836575 magnetization 50.7700936 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.915263 electrons x Angstroem Tr[quadrupol] -14368.824817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024508 eV added-field ion interaction 7.754587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73873E+01 rms(broyden)= 0.73867E+01 rms(prec ) = 0.79790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.38237213 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403057.49878994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.62934071 PAW double counting = 52079.24880125 -50371.36739168 entropy T*S EENTRO = 0.00443951 eigenvalues EBANDS = -2920.03059970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.43942499 eV energy without entropy = -389.44386450 energy(sigma->0) = -389.44090483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.4401579E+03 (-0.4777366E+02) number of electron 674.0000009 magnetization 65.7884050 augmentation part 181.3559738 magnetization 45.3102547 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.719961 electrons x Angstroem Tr[quadrupol] -14388.825671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.321119 eV added-field ion interaction -76.984964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15567E+02 rms(broyden)= 0.15567E+02 rms(prec ) = 0.20893E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5824 1.0335 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.34620879 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403852.12528719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81485465 PAW double counting = 55795.23597894 -54118.54975728 entropy T*S EENTRO = 0.00089941 eigenvalues EBANDS = -2441.51259759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -829.59729754 eV energy without entropy = -829.59819695 energy(sigma->0) = -829.59759734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9922 total energy-change (2. order) : 0.3336720E+03 (-0.1062355E+02) number of electron 674.0000010 magnetization 62.8608365 augmentation part 195.2787268 magnetization 51.1721478 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.338942 electrons x Angstroem Tr[quadrupol] -14385.802437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052448 eV added-field ion interaction 31.318808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91552E+01 rms(broyden)= 0.91549E+01 rms(prec ) = 0.10222E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6122 1.3611 0.3136 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.91865191 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403686.37643057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.41521667 PAW double counting = 57757.74837017 -56105.25093209 entropy T*S EENTRO = -0.00569943 eigenvalues EBANDS = -2358.56689463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.92531525 eV energy without entropy = -495.91961582 energy(sigma->0) = -495.92341544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.5613711E+02 (-0.6649620E+01) number of electron 674.0000010 magnetization 60.1484344 augmentation part 198.7984071 magnetization 48.8651110 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.287852 electrons x Angstroem Tr[quadrupol] -14366.864223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048522 eV added-field ion interaction -37.808734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66921E+01 rms(broyden)= 0.66917E+01 rms(prec ) = 0.93046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7107 1.6932 0.6723 0.3588 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.79503637 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403076.97321642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.25022461 PAW double counting = 60584.70127091 -58962.81729128 entropy T*S EENTRO = -0.01188229 eigenvalues EBANDS = -2816.92475126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -439.78820661 eV energy without entropy = -439.77632433 energy(sigma->0) = -439.78424585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) : 0.6809826E+02 (-0.3927389E+01) number of electron 674.0000010 magnetization 57.9007880 augmentation part 199.7396862 magnetization 42.2856755 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.946597 electrons x Angstroem Tr[quadrupol] -14396.025749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.110856 eV added-field ion interaction -62.956077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24401E+01 rms(broyden)= 0.24400E+01 rms(prec ) = 0.31232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 1.7929 0.6676 0.6676 0.3342 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.58535967 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403767.46996121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.63815449 PAW double counting = 61005.75041627 -59378.11020785 entropy T*S EENTRO = -0.02569922 eigenvalues EBANDS = -2042.25041104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.68994615 eV energy without entropy = -371.66424693 energy(sigma->0) = -371.68137974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) :-0.3368120E+01 (-0.1428593E+01) number of electron 674.0000011 magnetization 56.3421059 augmentation part 201.2048524 magnetization 39.1161097 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.392779 electrons x Angstroem Tr[quadrupol] -14394.104016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004513 eV added-field ion interaction -13.875022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33175E+01 rms(broyden)= 0.33169E+01 rms(prec ) = 0.41257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 2.1255 0.7099 0.5112 0.5112 0.3026 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.77275701 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403654.39225093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80889043 PAW double counting = 61668.58730910 -60046.38572362 entropy T*S EENTRO = 0.00629746 eigenvalues EBANDS = -2200.64774872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.05806654 eV energy without entropy = -375.06436400 energy(sigma->0) = -375.06016569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10016 total energy-change (2. order) : 0.2813814E+01 (-0.3983922E+00) number of electron 674.0000011 magnetization 55.1290934 augmentation part 200.9758737 magnetization 38.3239649 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.015525 electrons x Angstroem Tr[quadrupol] -14391.345363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.641082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18285E+01 rms(broyden)= 0.18285E+01 rms(prec ) = 0.22105E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 2.1225 0.5701 0.5701 0.1203 0.5729 0.4957 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01120350 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403604.66217347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.27347207 PAW double counting = 62317.98262358 -60702.08515618 entropy T*S EENTRO = 0.00594639 eigenvalues EBANDS = -2252.96257151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.24425289 eV energy without entropy = -372.25019927 energy(sigma->0) = -372.24623502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10114 total energy-change (2. order) :-0.2487596E+01 (-0.2205067E+00) number of electron 674.0000010 magnetization 53.8579598 augmentation part 200.9298227 magnetization 38.3889089 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.044048 electrons x Angstroem Tr[quadrupol] -14386.722949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.687448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14829E+01 rms(broyden)= 0.14828E+01 rms(prec ) = 0.15759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6704 2.0546 0.6823 0.6823 0.6200 0.6200 0.1203 0.2917 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33968396 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403517.26221990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.77171266 PAW double counting = 62360.72262174 -60745.03974856 entropy T*S EENTRO = -0.00624176 eigenvalues EBANDS = -2342.45006010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.73184924 eV energy without entropy = -374.72560747 energy(sigma->0) = -374.72976865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.3424306E+01 (-0.1058834E+00) number of electron 674.0000010 magnetization 52.7369066 augmentation part 200.8700107 magnetization 36.4333413 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.130682 electrons x Angstroem Tr[quadrupol] -14383.874974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000500 eV added-field ion interaction 4.226465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11484E+01 rms(broyden)= 0.11484E+01 rms(prec ) = 0.12581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 2.0253 0.8969 0.8969 0.5130 0.5130 0.4680 0.1203 0.3146 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87825751 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403463.39577618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93131610 PAW double counting = 62216.75075174 -60598.66834918 entropy T*S EENTRO = -0.00228954 eigenvalues EBANDS = -2401.84246881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.15615563 eV energy without entropy = -378.15386610 energy(sigma->0) = -378.15539245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.2850391E+01 (-0.7694540E-01) number of electron 674.0000010 magnetization 48.8586132 augmentation part 200.7402780 magnetization 33.1235588 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.230960 electrons x Angstroem Tr[quadrupol] -14383.545701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001561 eV added-field ion interaction 5.402326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97933E+00 rms(broyden)= 0.97931E+00 rms(prec ) = 0.10410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7440 2.1250 1.2996 1.2996 0.5410 0.5410 0.6712 0.1203 0.3403 0.3009 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05305830 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403460.81411488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.87832019 PAW double counting = 62166.36062364 -60546.68240438 entropy T*S EENTRO = -0.00345383 eigenvalues EBANDS = -2407.99097808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.00654632 eV energy without entropy = -381.00309249 energy(sigma->0) = -381.00539504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.8701829E+01 (-0.2442446E+00) number of electron 674.0000010 magnetization 46.6992577 augmentation part 200.5191520 magnetization 32.0212953 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.431961 electrons x Angstroem Tr[quadrupol] -14381.171620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005459 eV added-field ion interaction 21.703215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11235E+01 rms(broyden)= 0.11235E+01 rms(prec ) = 0.12661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7349 2.2300 1.3089 1.3089 0.7745 0.5652 0.5652 0.4314 0.1203 0.2937 0.2829 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.35004893 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403415.95108427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.05171241 PAW double counting = 62310.92792908 -60690.81868557 entropy T*S EENTRO = -0.00785684 eigenvalues EBANDS = -2472.45284189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.70837541 eV energy without entropy = -389.70051857 energy(sigma->0) = -389.70575646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.1729635E+01 (-0.9309117E-01) number of electron 674.0000010 magnetization 45.2099065 augmentation part 200.4536195 magnetization 30.7821632 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.506415 electrons x Angstroem Tr[quadrupol] -14380.308024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007503 eV added-field ion interaction 29.976896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93317E+00 rms(broyden)= 0.93316E+00 rms(prec ) = 0.10899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 2.1155 1.4534 1.0972 1.0972 0.5808 0.5808 0.6034 0.1203 0.3121 0.3121 0.2556 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.62168589 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403398.60318754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.21310660 PAW double counting = 62342.58716956 -60722.28455920 entropy T*S EENTRO = -0.01242718 eigenvalues EBANDS = -2499.15220085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.43800999 eV energy without entropy = -391.42558281 energy(sigma->0) = -391.43386760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.2169640E+01 (-0.4239114E-01) number of electron 674.0000010 magnetization 43.6127351 augmentation part 200.3565656 magnetization 29.8345800 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.530171 electrons x Angstroem Tr[quadrupol] -14380.587658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008223 eV added-field ion interaction 32.964982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75305E+00 rms(broyden)= 0.75304E+00 rms(prec ) = 0.84079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 2.0060 2.0060 1.0144 1.0144 0.5763 0.5763 0.6380 0.5092 0.1203 0.3290 0.3060 0.2259 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.60905144 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403406.91565722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.60733232 PAW double counting = 62244.08863710 -60622.78776150 entropy T*S EENTRO = -0.01094451 eigenvalues EBANDS = -2495.39070995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.60764959 eV energy without entropy = -393.59670509 energy(sigma->0) = -393.60400142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.2318594E+01 (-0.3584374E-01) number of electron 674.0000010 magnetization 40.2819114 augmentation part 200.3430147 magnetization 27.1500245 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.541247 electrons x Angstroem Tr[quadrupol] -14380.516079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008570 eV added-field ion interaction 35.268522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71649E+00 rms(broyden)= 0.71648E+00 rms(prec ) = 0.79120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 2.2467 2.2467 1.1055 1.1055 0.5596 0.5596 0.7307 0.7307 0.1203 0.3255 0.3007 0.2618 0.2313 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.91224430 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403404.27784679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.91832521 PAW double counting = 62155.42668405 -60533.47031025 entropy T*S EENTRO = -0.01340663 eigenvalues EBANDS = -2501.61433594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.92624332 eV energy without entropy = -395.91283668 energy(sigma->0) = -395.92177444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11919 total energy-change (2. order) :-0.3181359E+01 (-0.8463922E-01) number of electron 674.0000010 magnetization 35.8504580 augmentation part 200.3667968 magnetization 23.8667908 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.561669 electrons x Angstroem Tr[quadrupol] -14380.203571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009229 eV added-field ion interaction 34.923422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67058E+00 rms(broyden)= 0.67057E+00 rms(prec ) = 0.73953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 2.5700 2.5700 1.2930 1.2930 0.7453 0.7453 0.5630 0.5630 0.4975 0.1203 0.3129 0.3129 0.2600 0.1982 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.56648479 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403398.81472204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.73335992 PAW double counting = 62061.00110074 -60438.52582384 entropy T*S EENTRO = -0.01314487 eigenvalues EBANDS = -2508.24725965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.10760222 eV energy without entropy = -399.09445735 energy(sigma->0) = -399.10322059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12579 total energy-change (2. order) :-0.3873381E+01 (-0.1211417E+00) number of electron 674.0000010 magnetization 28.0815812 augmentation part 200.2976425 magnetization 17.4982463 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.536537 electrons x Angstroem Tr[quadrupol] -14380.306774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008422 eV added-field ion interaction 28.558277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55827E+00 rms(broyden)= 0.55826E+00 rms(prec ) = 0.60281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 4.6588 2.2258 1.4768 1.4768 0.8211 0.8211 0.5671 0.5671 0.6066 0.1203 0.3280 0.3280 0.3099 0.2430 0.1970 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.20214741 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403406.56086602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.94849730 PAW double counting = 61963.53280798 -60340.31769934 entropy T*S EENTRO = -0.01285639 eigenvalues EBANDS = -2495.96541669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.98098304 eV energy without entropy = -402.96812665 energy(sigma->0) = -402.97669757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13646 total energy-change (2. order) :-0.5914199E+01 (-0.2740748E+00) number of electron 674.0000010 magnetization 24.5597090 augmentation part 200.0416598 magnetization 16.8500563 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.410356 electrons x Angstroem Tr[quadrupol] -14381.779913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004926 eV added-field ion interaction 16.944623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48790E+00 rms(broyden)= 0.48788E+00 rms(prec ) = 0.50002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 5.4109 2.2163 1.5339 1.5339 0.8255 0.8255 0.5669 0.5669 0.5474 0.4241 0.1203 0.3323 0.3065 0.2522 0.2522 0.1989 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.59198882 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403445.50308500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48683963 PAW double counting = 61822.84639015 -60198.50633394 entropy T*S EENTRO = -0.02109228 eigenvalues EBANDS = -2447.98229245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89518234 eV energy without entropy = -408.87409006 energy(sigma->0) = -408.88815158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11845 total energy-change (2. order) :-0.2369674E+01 (-0.5493333E-01) number of electron 674.0000010 magnetization 23.0396683 augmentation part 199.9632267 magnetization 16.9310045 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.305667 electrons x Angstroem Tr[quadrupol] -14382.873955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002733 eV added-field ion interaction 11.709749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50047E+00 rms(broyden)= 0.50047E+00 rms(prec ) = 0.50939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 5.5336 2.2291 1.5466 1.5466 0.8202 0.8202 0.5668 0.5668 0.5123 0.4547 0.1203 0.3327 0.3060 0.2481 0.2481 0.2008 0.2008 0.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35930794 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403463.35494552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49512675 PAW double counting = 61773.53498476 -60149.14725905 entropy T*S EENTRO = -0.02777941 eigenvalues EBANDS = -2425.31669483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26485663 eV energy without entropy = -411.23707722 energy(sigma->0) = -411.25559683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) :-0.8005611E+00 (-0.1116715E-01) number of electron 674.0000010 magnetization 23.6158300 augmentation part 199.9506658 magnetization 18.2712559 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.242526 electrons x Angstroem Tr[quadrupol] -14383.370176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001721 eV added-field ion interaction 8.567309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49538E+00 rms(broyden)= 0.49538E+00 rms(prec ) = 0.49962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8806 5.4075 2.2027 1.5313 1.5313 0.8332 0.8332 0.5665 0.5665 0.3545 0.5181 0.5181 0.1203 0.3269 0.3023 0.2861 0.2507 0.2018 0.2008 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.21788113 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403470.52688890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78803396 PAW double counting = 61748.73991533 -60124.37718375 entropy T*S EENTRO = -0.02873374 eigenvalues EBANDS = -2415.07084450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.06541775 eV energy without entropy = -412.03668401 energy(sigma->0) = -412.05583983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) : 0.1665596E+00 (-0.1605831E-02) number of electron 674.0000010 magnetization 25.6581555 augmentation part 199.9592220 magnetization 19.9948782 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.266359 electrons x Angstroem Tr[quadrupol] -14383.147666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002076 eV added-field ion interaction 9.409189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48929E+00 rms(broyden)= 0.48929E+00 rms(prec ) = 0.49389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 5.2728 2.1982 1.2923 1.5198 1.5198 0.8447 0.8447 0.5657 0.5657 0.6033 0.6033 0.1203 0.3314 0.3314 0.3053 0.3053 0.2440 0.2054 0.1974 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.05940578 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403467.43959331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92238587 PAW double counting = 61760.44140965 -60136.10976882 entropy T*S EENTRO = -0.02921679 eigenvalues EBANDS = -2418.93588323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89885812 eV energy without entropy = -411.86964133 energy(sigma->0) = -411.88911919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) : 0.5331259E+00 (-0.7767583E-02) number of electron 674.0000010 magnetization 28.7259205 augmentation part 200.0060305 magnetization 21.8624083 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.321900 electrons x Angstroem Tr[quadrupol] -14382.399271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003031 eV added-field ion interaction 11.371197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46713E+00 rms(broyden)= 0.46713E+00 rms(prec ) = 0.47253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 5.4617 2.8481 2.2279 1.5419 1.5419 0.9139 0.9139 0.5654 0.5654 0.6708 0.6708 0.4782 0.1203 0.3501 0.3214 0.3122 0.2746 0.2448 0.2046 0.1976 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.02045827 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403454.47372024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40317407 PAW double counting = 61791.69213663 -60167.52068749 entropy T*S EENTRO = -0.02579280 eigenvalues EBANDS = -2433.65370342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36573225 eV energy without entropy = -411.33993945 energy(sigma->0) = -411.35713465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11961 total energy-change (2. order) : 0.1853418E+00 (-0.1047958E-01) number of electron 674.0000010 magnetization 32.8705547 augmentation part 200.0432164 magnetization 24.3691455 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.360736 electrons x Angstroem Tr[quadrupol] -14381.612402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003807 eV added-field ion interaction 11.666798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47452E+00 rms(broyden)= 0.47452E+00 rms(prec ) = 0.48221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 5.6319 4.5173 2.2449 1.5712 1.5712 0.9771 0.9771 0.5658 0.5658 0.6905 0.6905 0.5512 0.1203 0.3890 0.3390 0.3064 0.2897 0.2501 0.2392 0.2046 0.1975 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.31528328 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403441.80603611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78274348 PAW double counting = 61813.56930756 -60189.49246813 entropy T*S EENTRO = -0.01113369 eigenvalues EBANDS = -2446.73048953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18039041 eV energy without entropy = -411.16925672 energy(sigma->0) = -411.17667918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12908 total energy-change (2. order) : 0.2135900E+00 (-0.1578576E-01) number of electron 674.0000010 magnetization 33.1912726 augmentation part 200.0383063 magnetization 23.3526744 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.402611 electrons x Angstroem Tr[quadrupol] -14380.797450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004742 eV added-field ion interaction 11.819859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61857E+00 rms(broyden)= 0.61856E+00 rms(prec ) = 0.62935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 5.6724 4.3266 2.2420 1.5721 1.5721 0.9775 0.9775 0.5657 0.5657 0.6902 0.6902 0.5545 0.1203 0.3840 0.3397 0.3063 0.2902 0.2497 0.2392 0.2046 0.1975 0.1733 0.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46740907 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403431.22989998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46739510 PAW double counting = 61836.78710155 -60212.69783257 entropy T*S EENTRO = -0.00881184 eigenvalues EBANDS = -2457.94456445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96680040 eV energy without entropy = -410.95798855 energy(sigma->0) = -410.96386311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.5120436E-01 (-0.5771436E-03) number of electron 674.0000010 magnetization 22.7152028 augmentation part 200.0401174 magnetization 12.8097799 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.409466 electrons x Angstroem Tr[quadrupol] -14380.661891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004905 eV added-field ion interaction 10.799406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62887E+00 rms(broyden)= 0.62887E+00 rms(prec ) = 0.63920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 7.5193 2.1622 1.6861 1.6861 1.6566 1.6566 1.0170 1.0170 0.5658 0.5658 0.6946 0.6946 0.6222 0.4084 0.1203 0.3429 0.3027 0.3027 0.2689 0.2442 0.2055 0.1980 0.1996 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.44679302 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403429.93623385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43935395 PAW double counting = 61838.95382176 -60214.85426310 entropy T*S EENTRO = -0.00848549 eigenvalues EBANDS = -2458.25139377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01800475 eV energy without entropy = -411.00951926 energy(sigma->0) = -411.01517626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16658 total energy-change (2. order) :-0.1783798E+01 (-0.8771590E-01) number of electron 674.0000010 magnetization 14.2664838 augmentation part 199.9925582 magnetization 8.1406072 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.081200 electrons x Angstroem Tr[quadrupol] -14384.482040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 2.141587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55388E+00 rms(broyden)= 0.55385E+00 rms(prec ) = 0.56200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2229 12.3393 1.9898 1.9898 2.1709 1.7588 1.7588 1.0675 1.0675 0.7358 0.7358 0.5659 0.5659 0.5767 0.5767 0.1203 0.3417 0.3417 0.3034 0.3034 0.2558 0.2434 0.2045 0.1976 0.1733 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79368627 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403483.06469544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33687618 PAW double counting = 61759.55646772 -60135.73167929 entropy T*S EENTRO = -0.02846506 eigenvalues EBANDS = -2395.85639625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80180313 eV energy without entropy = -412.77333807 energy(sigma->0) = -412.79231477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16468 total energy-change (2. order) :-0.1119319E+01 (-0.6133576E-01) number of electron 674.0000010 magnetization 5.9825583 augmentation part 199.9334831 magnetization 3.4859853 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.188815 electrons x Angstroem Tr[quadrupol] -14388.096543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001043 eV added-field ion interaction -2.163096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64979E+00 rms(broyden)= 0.64977E+00 rms(prec ) = 0.67062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 16.4066 1.9809 1.9809 2.1619 1.8519 1.8519 1.0565 1.0565 0.7465 0.7465 0.5658 0.5658 0.5985 0.5985 0.1203 0.3687 0.3687 0.3126 0.3126 0.2886 0.2554 0.2422 0.2045 0.1975 0.1732 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48815316 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403527.88463040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21131197 PAW double counting = 61664.01041043 -60040.36268459 entropy T*S EENTRO = -0.00787420 eigenvalues EBANDS = -2346.56821168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92112257 eV energy without entropy = -413.91324837 energy(sigma->0) = -413.91849783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15618 total energy-change (2. order) :-0.9397649E+00 (-0.2943882E-01) number of electron 674.0000010 magnetization 4.8423578 augmentation part 199.9445557 magnetization 3.8835903 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.390906 electrons x Angstroem Tr[quadrupol] -14390.912196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004470 eV added-field ion interaction -2.145640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40576E+00 rms(broyden)= 0.40575E+00 rms(prec ) = 0.42378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 16.5387 1.9748 1.9748 2.1577 1.8598 1.8598 1.0538 1.0538 0.7447 0.7447 0.5658 0.5658 0.6047 0.6047 0.1203 0.3641 0.3641 0.3120 0.3120 0.2840 0.2569 0.2422 0.2045 0.1975 0.1731 0.1845 0.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50218236 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403557.16073235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14430196 PAW double counting = 61598.02460686 -59974.71919506 entropy T*S EENTRO = 0.01294897 eigenvalues EBANDS = -2316.85740299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86088752 eV energy without entropy = -414.87383649 energy(sigma->0) = -414.86520384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10795 total energy-change (2. order) :-0.1960161E+00 (-0.9338262E-03) number of electron 674.0000010 magnetization 4.9762551 augmentation part 199.9529557 magnetization 4.1871265 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.365566 electrons x Angstroem Tr[quadrupol] -14390.432995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003910 eV added-field ion interaction -17.276589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36218E+00 rms(broyden)= 0.36218E+00 rms(prec ) = 0.38586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 16.3809 2.0004 2.0004 2.1267 1.8619 1.8619 1.0537 1.0537 0.7327 0.7327 0.5658 0.5658 0.6095 0.6095 0.3105 0.3105 0.1203 0.3541 0.3541 0.3095 0.3095 0.2813 0.2549 0.2417 0.2045 0.1976 0.1733 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.37179398 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403558.24994281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91291190 PAW double counting = 61598.17076259 -59974.99544435 entropy T*S EENTRO = 0.00738178 eigenvalues EBANDS = -2300.46676948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05690366 eV energy without entropy = -415.06428544 energy(sigma->0) = -415.05936426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.5096308E-01 (-0.2564851E-03) number of electron 674.0000010 magnetization 6.1862688 augmentation part 199.9616455 magnetization 5.3907301 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.339496 electrons x Angstroem Tr[quadrupol] -14389.928876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003372 eV added-field ion interaction -23.135016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34897E+00 rms(broyden)= 0.34897E+00 rms(prec ) = 0.37130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 17.4657 2.2044 2.2044 1.9649 1.9649 1.8050 1.0851 1.0851 0.9253 0.9253 0.5659 0.5659 0.7022 0.7022 0.5936 0.5936 0.4089 0.1203 0.3480 0.3130 0.3130 0.2959 0.2536 0.2425 0.2045 0.1976 0.1855 0.1734 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.51390471 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403554.38450763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84176773 PAW double counting = 61608.75235992 -59985.69112729 entropy T*S EENTRO = 0.00745361 eigenvalues EBANDS = -2298.34012052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10786674 eV energy without entropy = -415.11532035 energy(sigma->0) = -415.11035128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14969 total energy-change (2. order) :-0.2610995E+00 (-0.4725686E-02) number of electron 674.0000010 magnetization 4.1123994 augmentation part 200.0265678 magnetization 3.1972377 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.346094 electrons x Angstroem Tr[quadrupol] -14388.764181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003504 eV added-field ion interaction -27.715170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32818E+00 rms(broyden)= 0.32817E+00 rms(prec ) = 0.35801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 20.1639 2.0369 2.0369 2.1164 2.1164 1.7907 1.2507 1.2507 0.9598 0.9598 0.5659 0.5659 0.6947 0.6947 0.5946 0.5946 0.4434 0.1203 0.3644 0.3085 0.3085 0.2967 0.2860 0.2528 0.2421 0.2045 0.1976 0.1846 0.1734 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.93361838 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403525.93459018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42176352 PAW double counting = 61671.79064346 -60049.56223231 entropy T*S EENTRO = 0.01245443 eigenvalues EBANDS = -2321.22302630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36896627 eV energy without entropy = -415.38142071 energy(sigma->0) = -415.37311775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13862 total energy-change (2. order) :-0.1415454E+00 (-0.2627754E-02) number of electron 674.0000010 magnetization 2.8498489 augmentation part 200.0589799 magnetization 2.2113800 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.401231 electrons x Angstroem Tr[quadrupol] -14389.153137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004710 eV added-field ion interaction -33.327602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21152E+00 rms(broyden)= 0.21152E+00 rms(prec ) = 0.23240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 21.5078 2.2403 2.2403 1.9160 1.9160 1.7216 1.3770 1.3770 1.0256 1.0256 0.5658 0.5658 0.7031 0.7031 0.6131 0.6131 0.4927 0.4927 0.1203 0.3672 0.3263 0.3077 0.3077 0.2816 0.2532 0.2421 0.2045 0.1976 0.1849 0.1733 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.31998123 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403522.52270281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11977458 PAW double counting = 61673.64358416 -60051.77217463 entropy T*S EENTRO = 0.00437433 eigenvalues EBANDS = -2318.49575128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51051169 eV energy without entropy = -415.51488602 energy(sigma->0) = -415.51196980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12918 total energy-change (2. order) :-0.3520083E+00 (-0.1551366E-02) number of electron 674.0000010 magnetization 2.3712551 augmentation part 200.0732036 magnetization 2.0061069 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.382650 electrons x Angstroem Tr[quadrupol] -14389.471945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004284 eV added-field ion interaction -31.784209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18776E+00 rms(broyden)= 0.18775E+00 rms(prec ) = 0.21006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 21.8340 2.4777 2.4777 1.8571 1.8571 1.4477 1.4477 1.4322 1.0844 1.0844 0.7452 0.7452 0.5658 0.5658 0.5865 0.5865 0.5729 0.5005 0.1203 0.3737 0.3335 0.3066 0.3066 0.2794 0.2794 0.2529 0.2426 0.2045 0.1976 0.1847 0.1733 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.86380035 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403517.39127931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64865574 PAW double counting = 61682.08001457 -60060.42124162 entropy T*S EENTRO = 0.00118093 eigenvalues EBANDS = -2324.83605338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86251999 eV energy without entropy = -415.86370092 energy(sigma->0) = -415.86291363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12634 total energy-change (2. order) :-0.2235071E+00 (-0.1327176E-02) number of electron 674.0000010 magnetization 2.2944935 augmentation part 200.0991724 magnetization 2.0333161 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.347881 electrons x Angstroem Tr[quadrupol] -14389.280180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003541 eV added-field ion interaction -27.858238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15492E+00 rms(broyden)= 0.15492E+00 rms(prec ) = 0.18797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 21.9695 2.6232 2.6232 1.8348 1.8348 1.4948 1.4948 1.2745 1.1462 1.1462 0.7439 0.7439 0.5658 0.5658 0.5892 0.5892 0.5291 0.5291 0.3973 0.3973 0.1203 0.3175 0.3175 0.3018 0.2981 0.2538 0.2427 0.2045 0.1976 0.2280 0.1848 0.1733 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.79051415 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403500.50017347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26719110 PAW double counting = 61710.47673298 -60089.19762717 entropy T*S EENTRO = -0.00076878 eigenvalues EBANDS = -2345.11429867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08602712 eV energy without entropy = -416.08525834 energy(sigma->0) = -416.08577086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) : 0.6314980E-02 (-0.5766419E-03) number of electron 674.0000010 magnetization 2.3080937 augmentation part 200.1176630 magnetization 2.0581096 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.333446 electrons x Angstroem Tr[quadrupol] -14388.947898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003253 eV added-field ion interaction -24.712533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10898E+00 rms(broyden)= 0.10898E+00 rms(prec ) = 0.12407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 22.1832 2.6861 2.6861 1.8242 1.8242 1.5427 1.5427 1.3447 1.1859 1.1859 0.7491 0.7491 0.5658 0.5658 0.6561 0.6561 0.5757 0.5757 0.3946 0.3946 0.1203 0.3336 0.3336 0.3048 0.3048 0.2761 0.2530 0.2419 0.2045 0.1976 0.1733 0.1695 0.1869 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.93650700 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403485.58852859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17318347 PAW double counting = 61723.94729235 -60102.84515588 entropy T*S EENTRO = -0.00072210 eigenvalues EBANDS = -2362.89469111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07971214 eV energy without entropy = -416.07899004 energy(sigma->0) = -416.07947144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11079 total energy-change (2. order) :-0.1246132E+00 (-0.4657199E-03) number of electron 674.0000010 magnetization 2.2750889 augmentation part 200.1356042 magnetization 2.0124687 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.309516 electrons x Angstroem Tr[quadrupol] -14388.425446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002803 eV added-field ion interaction -22.015494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83598E-01 rms(broyden)= 0.83597E-01 rms(prec ) = 0.87940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 22.4516 2.6880 2.6880 1.8238 1.8238 1.8087 1.4670 1.4670 1.1776 1.1776 0.8076 0.8076 0.5659 0.5659 0.6671 0.6671 0.5940 0.5940 0.4231 0.4231 0.1203 0.3686 0.3235 0.3103 0.3103 0.2873 0.2575 0.2536 0.2423 0.2045 0.1976 0.1847 0.1733 0.1699 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.63399580 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403467.89682208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97437599 PAW double counting = 61725.48020797 -60104.40324041 entropy T*S EENTRO = -0.00112351 eigenvalues EBANDS = -2383.18412181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20432529 eV energy without entropy = -416.20320179 energy(sigma->0) = -416.20395079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.1717065E+00 (-0.5342753E-03) number of electron 674.0000010 magnetization 1.8789662 augmentation part 200.1530489 magnetization 1.6154451 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.264700 electrons x Angstroem Tr[quadrupol] -14387.712468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002050 eV added-field ion interaction -18.038069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73271E-01 rms(broyden)= 0.73270E-01 rms(prec ) = 0.75877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 22.7503 3.0191 3.0191 2.2305 1.8434 1.8434 1.4990 1.4990 1.0823 1.0823 0.8472 0.8472 0.5658 0.5658 0.7301 0.6613 0.6613 0.6159 0.6159 0.4417 0.4417 0.1203 0.3565 0.3194 0.3109 0.3109 0.2872 0.2525 0.2454 0.2417 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.61217418 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403445.12865642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73932788 PAW double counting = 61719.51959853 -60098.34933835 entropy T*S EENTRO = -0.00049081 eigenvalues EBANDS = -2409.96104956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37603182 eV energy without entropy = -416.37554101 energy(sigma->0) = -416.37586822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13056 total energy-change (2. order) :-0.1364792E+00 (-0.1446651E-02) number of electron 674.0000010 magnetization 1.4906173 augmentation part 200.1711160 magnetization 1.2648192 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.165787 electrons x Angstroem Tr[quadrupol] -14386.447299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000804 eV added-field ion interaction -10.308274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64158E-01 rms(broyden)= 0.64154E-01 rms(prec ) = 0.72163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 22.8945 3.3373 3.3373 2.3413 1.8533 1.8533 1.5791 1.5791 1.0523 1.0523 1.0429 0.8556 0.8556 0.5658 0.5658 0.7280 0.6374 0.6374 0.5863 0.4556 0.4556 0.3979 0.1203 0.3297 0.3297 0.3092 0.3092 0.2866 0.2527 0.2437 0.2415 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.34321433 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403406.31866528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50430500 PAW double counting = 61722.63023794 -60101.36217326 entropy T*S EENTRO = -0.00080841 eigenvalues EBANDS = -2456.50102403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51251097 eV energy without entropy = -416.51170257 energy(sigma->0) = -416.51224150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12979 total energy-change (2. order) :-0.6404554E-01 (-0.1318440E-02) number of electron 674.0000010 magnetization 1.0237490 augmentation part 200.1891058 magnetization 0.8273572 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.084912 electrons x Angstroem Tr[quadrupol] -14385.142623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -4.772950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51964E-01 rms(broyden)= 0.51960E-01 rms(prec ) = 0.55996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 23.0839 4.3602 2.6498 2.6498 1.8537 1.8537 1.4793 1.4793 1.3535 1.0093 1.0093 1.0074 0.8653 0.8653 0.5658 0.5658 0.6548 0.6548 0.5899 0.5899 0.4286 0.4286 0.1203 0.3572 0.3191 0.3114 0.3114 0.3033 0.2830 0.2531 0.2426 0.2403 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87913169 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403369.91676794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34399683 PAW double counting = 61735.26765401 -60114.02723799 entropy T*S EENTRO = -0.00127845 eigenvalues EBANDS = -2498.31445739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57655651 eV energy without entropy = -416.57527806 energy(sigma->0) = -416.57613036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) :-0.9955338E-01 (-0.8560620E-03) number of electron 674.0000010 magnetization 0.6503872 augmentation part 200.2012126 magnetization 0.5135075 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.040502 electrons x Angstroem Tr[quadrupol] -14384.119547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -2.034977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46183E-01 rms(broyden)= 0.46181E-01 rms(prec ) = 0.48906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 23.3095 5.4559 2.5780 2.5780 1.8539 1.8539 2.0149 1.4143 1.4143 1.0234 1.0234 1.0207 0.8366 0.8366 0.5658 0.5658 0.6396 0.6396 0.6387 0.6387 0.4536 0.4536 0.1203 0.4063 0.3592 0.3163 0.3116 0.3116 0.2868 0.2767 0.2532 0.2428 0.2400 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61726714 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403343.71272000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18462792 PAW double counting = 61743.22370404 -60122.00937772 entropy T*S EENTRO = -0.00160769 eigenvalues EBANDS = -2527.17040632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67610990 eV energy without entropy = -416.67450220 energy(sigma->0) = -416.67557400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.5502460E-01 (-0.6344511E-03) number of electron 674.0000010 magnetization 0.4092466 augmentation part 200.2076173 magnetization 0.3379037 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.016040 electrons x Angstroem Tr[quadrupol] -14383.400167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.710211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36271E-01 rms(broyden)= 0.36270E-01 rms(prec ) = 0.39049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 23.5265 6.4409 2.5626 2.5626 2.3615 1.8537 1.8537 1.4603 1.4603 1.1342 1.1342 0.8497 0.8497 0.8463 0.8463 0.5658 0.5658 0.6437 0.6437 0.5788 0.5788 0.4495 0.4495 0.1203 0.3731 0.3275 0.3275 0.3088 0.3088 0.2883 0.2634 0.2535 0.2426 0.2399 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94207403 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403326.44242692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09613974 PAW double counting = 61751.12354273 -60129.94448459 entropy T*S EENTRO = -0.00154120 eigenvalues EBANDS = -2545.69684103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73113450 eV energy without entropy = -416.72959330 energy(sigma->0) = -416.73062076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.4604085E-01 (-0.4186657E-03) number of electron 674.0000010 magnetization 0.1744122 augmentation part 200.2077437 magnetization 0.1485777 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.001008 electrons x Angstroem Tr[quadrupol] -14382.918189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.041628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30467E-01 rms(broyden)= 0.30467E-01 rms(prec ) = 0.32718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 23.7023 7.2754 2.6163 2.6163 2.5493 1.8535 1.8535 1.4933 1.4933 1.2510 1.2510 0.8673 0.8673 0.8541 0.8541 0.5658 0.5658 0.6397 0.6397 0.6036 0.6036 0.4550 0.4550 0.4253 0.1203 0.3529 0.3263 0.3110 0.3110 0.3008 0.2855 0.2537 0.2555 0.2425 0.2395 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61066483 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403316.16521968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03583363 PAW double counting = 61757.00090493 -60135.84095704 entropy T*S EENTRO = -0.00153751 eigenvalues EBANDS = -2556.60926724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77717535 eV energy without entropy = -416.77563784 energy(sigma->0) = -416.77666284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11587 total energy-change (2. order) :-0.5095925E-01 (-0.4012823E-03) number of electron 674.0000010 magnetization 0.0704796 augmentation part 200.2049211 magnetization 0.0846548 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.005659 electrons x Angstroem Tr[quadrupol] -14382.527892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.216796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26667E-01 rms(broyden)= 0.26667E-01 rms(prec ) = 0.29966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 23.8587 8.2036 2.7123 2.7123 2.4054 1.8535 1.8535 1.5042 1.5042 1.3991 1.3991 0.9098 0.9098 0.8687 0.8687 0.5658 0.5658 0.6502 0.6502 0.6484 0.6484 0.5789 0.4540 0.4540 0.1203 0.3838 0.3514 0.3193 0.3107 0.3107 0.2900 0.2853 0.1976 0.2045 0.2521 0.2493 0.2395 0.2424 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86908749 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403309.01128002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97827071 PAW double counting = 61759.44897328 -60138.29127114 entropy T*S EENTRO = -0.00150403 eigenvalues EBANDS = -2564.01281362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82813460 eV energy without entropy = -416.82663057 energy(sigma->0) = -416.82763326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.4206896E-01 (-0.1967103E-03) number of electron 674.0000010 magnetization 0.0115375 augmentation part 200.2010766 magnetization 0.0370764 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.005606 electrons x Angstroem Tr[quadrupol] -14382.294976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.198029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25478E-01 rms(broyden)= 0.25478E-01 rms(prec ) = 0.30160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 24.0389 9.1900 2.9069 2.9069 1.8533 1.8533 2.0514 2.0514 1.4389 1.4389 1.3787 0.9931 0.9931 0.8480 0.8480 0.5658 0.5658 0.7004 0.7004 0.6539 0.6539 0.5873 0.4565 0.4565 0.4275 0.1203 0.3666 0.3277 0.3277 0.3104 0.3104 0.2910 0.2773 0.1976 0.2045 0.2526 0.2474 0.2393 0.2425 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85032109 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403305.58310696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93855759 PAW double counting = 61757.18407680 -60136.00103776 entropy T*S EENTRO = -0.00153008 eigenvalues EBANDS = -2567.44988698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87020356 eV energy without entropy = -416.86867348 energy(sigma->0) = -416.86969354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.5404609E-01 (-0.1624825E-03) number of electron 674.0000010 magnetization -0.0324377 augmentation part 200.1960073 magnetization -0.0053531 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.000936 electrons x Angstroem Tr[quadrupol] -14382.163220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.033069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20365E-01 rms(broyden)= 0.20365E-01 rms(prec ) = 0.24749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 24.1722 9.9644 3.1242 3.1242 2.2311 2.2311 1.8533 1.8533 1.4432 1.4432 1.3132 1.0409 1.0409 0.8544 0.8544 0.7843 0.7843 0.5658 0.5658 0.6446 0.6446 0.5823 0.5823 0.4575 0.4575 0.4004 0.1203 0.3566 0.3230 0.3230 0.3098 0.3098 0.2874 0.2770 0.2527 0.2468 0.2423 0.2393 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61922316 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403304.76581950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89339087 PAW double counting = 61753.01867360 -60131.80483387 entropy T*S EENTRO = -0.00153810 eigenvalues EBANDS = -2568.07574856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92424966 eV energy without entropy = -416.92271156 energy(sigma->0) = -416.92373696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10983 total energy-change (2. order) :-0.4008228E-01 (-0.6231438E-04) number of electron 674.0000010 magnetization -0.1173208 augmentation part 200.1922132 magnetization -0.0898526 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.014378 electrons x Angstroem Tr[quadrupol] -14382.206452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.507916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16459E-01 rms(broyden)= 0.16458E-01 rms(prec ) = 0.20279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5677 24.1772 10.1403 2.8826 2.3254 2.3254 1.7478 1.7478 2.0726 1.3957 1.3957 1.1081 0.7887 0.7887 0.7859 0.7859 0.6886 0.6886 0.5810 0.4845 0.4845 0.0922 0.4646 0.4376 0.3746 0.3490 0.1690 0.1690 0.1734 0.1845 0.1976 0.2043 0.3172 0.3172 0.3117 0.2918 0.2762 0.2525 0.2394 0.2467 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14437018 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403307.20538749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86377540 PAW double counting = 61750.01212301 -60128.79286270 entropy T*S EENTRO = -0.00156568 eigenvalues EBANDS = -2565.17718738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96433194 eV energy without entropy = -416.96276626 energy(sigma->0) = -416.96381004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12031 total energy-change (2. order) :-0.3447159E-01 (-0.1124415E-03) number of electron 674.0000010 magnetization -0.0436703 augmentation part 200.1840785 magnetization -0.0088308 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.046672 electrons x Angstroem Tr[quadrupol] -14382.481415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -1.648691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10008E-01 rms(broyden)= 0.10006E-01 rms(prec ) = 0.12091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 23.9294 10.9426 2.9928 2.4503 2.3320 2.3320 1.7534 1.7534 1.3929 1.3929 1.3247 0.8242 0.8242 0.8384 0.6882 0.6882 0.6945 0.6945 0.5789 0.4848 0.4848 0.0944 0.4372 0.3914 0.3537 0.1690 0.1690 0.1734 0.1845 0.1976 0.2043 0.3385 0.3163 0.3163 0.3010 0.2917 0.2753 0.2525 0.2394 0.2425 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00353791 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403315.94102951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86151469 PAW double counting = 61742.87193705 -60121.62408598 entropy T*S EENTRO = -0.00150778 eigenvalues EBANDS = -2555.36157263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99880353 eV energy without entropy = -416.99729575 energy(sigma->0) = -416.99830094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.1799436E-01 (-0.2518990E-04) number of electron 674.0000010 magnetization -0.0135073 augmentation part 200.1823427 magnetization 0.0040630 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.056190 electrons x Angstroem Tr[quadrupol] -14382.526520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -1.984940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66435E-02 rms(broyden)= 0.66427E-02 rms(prec ) = 0.86430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 23.9038 11.4149 3.2624 2.7773 2.2636 2.2636 1.7529 1.7529 1.6019 1.3945 1.3945 0.8365 0.8365 0.8512 0.6889 0.6889 0.7429 0.7429 0.5697 0.4820 0.4820 0.4914 0.0916 0.4541 0.3819 0.3550 0.1690 0.1690 0.1734 0.1845 0.1976 0.2043 0.3237 0.3237 0.3090 0.2973 0.2894 0.2746 0.2524 0.2394 0.2425 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66726057 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403317.77340395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85078891 PAW double counting = 61743.00258291 -60121.76234882 entropy T*S EENTRO = -0.00157718 eigenvalues EBANDS = -2553.19250306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01679789 eV energy without entropy = -417.01522071 energy(sigma->0) = -417.01627216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9797 total energy-change (2. order) :-0.5617274E-02 (-0.1441863E-04) number of electron 674.0000010 magnetization -0.0347442 augmentation part 200.1818231 magnetization -0.0253483 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.064411 electrons x Angstroem Tr[quadrupol] -14382.590882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -2.275337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46544E-02 rms(broyden)= 0.46540E-02 rms(prec ) = 0.61103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 23.9756 11.6775 3.5489 2.8736 2.2971 2.2971 1.7549 1.7549 1.8323 1.3913 1.3913 0.8409 0.8409 0.8593 0.8051 0.8051 0.6901 0.6901 0.5939 0.5939 0.4868 0.4868 0.4503 0.0897 0.4014 0.3636 0.3484 0.1690 0.1690 0.1734 0.1845 0.1976 0.2043 0.3200 0.3133 0.3133 0.2922 0.2855 0.2739 0.2524 0.2394 0.2424 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37683399 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403319.53778794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84938908 PAW double counting = 61742.81988334 -60121.58466783 entropy T*S EENTRO = -0.00159141 eigenvalues EBANDS = -2551.13687712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02241517 eV energy without entropy = -417.02082376 energy(sigma->0) = -417.02188470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1860763E-02 (-0.6660033E-05) number of electron 674.0000010 magnetization -0.0311410 augmentation part 200.1823946 magnetization -0.0200996 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.069749 electrons x Angstroem Tr[quadrupol] -14382.658450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -2.255796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34583E-02 rms(broyden)= 0.34581E-02 rms(prec ) = 0.43856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5764 23.9572 11.8445 3.7779 2.9102 2.3392 2.3392 1.7490 1.7490 1.8681 1.3855 1.3855 1.1050 0.8430 0.8430 0.6988 0.6988 0.7692 0.7220 0.7220 0.6196 0.5792 0.4880 0.4880 0.0911 0.4263 0.3877 0.3625 0.3435 0.1690 0.1690 0.1734 0.1845 0.1976 0.2042 0.3157 0.3157 0.3111 0.2924 0.2807 0.2725 0.2524 0.2394 0.2424 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39635455 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403320.75844628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84891914 PAW double counting = 61742.16323208 -60120.92847304 entropy T*S EENTRO = -0.00160449 eigenvalues EBANDS = -2549.93666063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02427593 eV energy without entropy = -417.02267144 energy(sigma->0) = -417.02374110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7635 total energy-change (2. order) :-0.6336890E-03 (-0.2848317E-05) number of electron 674.0000010 magnetization 0.0061425 augmentation part 200.1825183 magnetization 0.0154855 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.073316 electrons x Angstroem Tr[quadrupol] -14382.610916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -4.121127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29219E-02 rms(broyden)= 0.29217E-02 rms(prec ) = 0.36983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 14.6537 9.8807 3.6048 2.4136 1.5719 1.5719 1.7258 1.6419 1.5496 1.5496 1.1156 1.1156 0.9301 0.6708 0.6708 0.7125 0.7125 0.6166 0.5250 0.5250 0.0835 0.3959 0.3959 0.3744 0.3574 0.1689 0.1689 0.1731 0.1843 0.2039 0.3292 0.3190 0.3088 0.2938 0.2378 0.2399 0.2473 0.2500 0.2820 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53100844 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403321.65834012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85028075 PAW double counting = 61742.04644165 -60120.80992255 entropy T*S EENTRO = -0.00159688 eigenvalues EBANDS = -2547.17518364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02490962 eV energy without entropy = -417.02331274 energy(sigma->0) = -417.02437732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6902 total energy-change (2. order) : 0.3675196E-03 (-0.1871775E-05) number of electron 674.0000010 magnetization -0.0090686 augmentation part 200.1824778 magnetization -0.0072870 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.075487 electrons x Angstroem Tr[quadrupol] -14382.624553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -4.693652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15763E-02 rms(broyden)= 0.15759E-02 rms(prec ) = 0.19325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 15.5248 10.3273 3.9814 2.5300 1.5595 1.5595 1.9460 1.6368 1.5545 1.5545 1.0964 1.0964 1.0896 0.6776 0.6776 0.7119 0.7119 0.6055 0.5373 0.5264 0.5264 0.0807 0.4006 0.3814 0.1689 0.1689 0.1731 0.1843 0.2030 0.3488 0.3488 0.3265 0.3183 0.2377 0.2399 0.2501 0.2473 0.3019 0.2912 0.2702 0.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95847375 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403322.61958788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85461003 PAW double counting = 61742.31303566 -60121.07288454 entropy T*S EENTRO = -0.00158616 eigenvalues EBANDS = -2545.64900570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02454210 eV energy without entropy = -417.02295594 energy(sigma->0) = -417.02401338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7187 total energy-change (2. order) :-0.8329318E-03 (-0.1990912E-05) number of electron 674.0000010 magnetization -0.0163286 augmentation part 200.1826888 magnetization -0.0128769 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.078512 electrons x Angstroem Tr[quadrupol] -14382.641852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -5.115996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10568E-02 rms(broyden)= 0.10563E-02 rms(prec ) = 0.12194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 15.6118 10.5383 4.0846 2.6106 1.6471 1.6471 1.9482 1.7850 1.5118 1.5118 1.1775 1.1775 1.2191 0.8392 0.6810 0.6810 0.6952 0.6732 0.5674 0.5272 0.5272 0.0809 0.3885 0.3865 0.3512 0.3512 0.1689 0.1689 0.1731 0.1842 0.2030 0.3354 0.3189 0.3189 0.2336 0.2396 0.2470 0.2513 0.2987 0.2838 0.2724 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.53611575 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403323.33311176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85438731 PAW double counting = 61742.06326542 -60120.82271198 entropy T*S EENTRO = -0.00159591 eigenvalues EBANDS = -2544.51412660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02537503 eV energy without entropy = -417.02377912 energy(sigma->0) = -417.02484306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6562 total energy-change (2. order) :-0.3088078E-03 (-0.6657479E-06) number of electron 674.0000010 magnetization -0.0113454 augmentation part 200.1827136 magnetization -0.0067983 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.080164 electrons x Angstroem Tr[quadrupol] -14382.662225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -5.223616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99976E-03 rms(broyden)= 0.99927E-03 rms(prec ) = 0.10597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 15.5999 10.6840 4.2279 2.6384 1.5975 1.5975 2.0480 2.0480 1.4781 1.4781 1.3146 1.1552 1.1552 0.9872 0.6751 0.6751 0.7276 0.6767 0.6406 0.6041 0.0808 0.5094 0.5094 0.4058 0.3789 0.1689 0.1689 0.1732 0.1842 0.3489 0.3489 0.2038 0.2244 0.3266 0.3172 0.2396 0.2470 0.2507 0.2680 0.2680 0.2802 0.2978 0.3031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.42848902 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403323.84783434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85482553 PAW double counting = 61742.08540940 -60120.84594757 entropy T*S EENTRO = -0.00159749 eigenvalues EBANDS = -2543.89143113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02568384 eV energy without entropy = -417.02408635 energy(sigma->0) = -417.02515134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5072 total energy-change (2. order) :-0.1605801E-03 (-0.3352546E-06) number of electron 674.0000010 magnetization -0.0053893 augmentation part 200.1826347 magnetization -0.0020295 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.081193 electrons x Angstroem Tr[quadrupol] -14382.675896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -5.290678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85652E-03 rms(broyden)= 0.85597E-03 rms(prec ) = 0.90343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 15.6119 10.7875 4.3408 2.6541 2.1548 2.1548 1.6283 1.6283 1.4510 1.4510 1.4205 1.1220 1.1220 1.1569 0.7969 0.6840 0.6840 0.7295 0.6645 0.5824 0.5127 0.5127 0.0802 0.4041 0.3785 0.1689 0.1689 0.1731 0.1843 0.3476 0.3476 0.2038 0.2245 0.3265 0.3152 0.3152 0.3040 0.2396 0.2469 0.2506 0.2621 0.2902 0.2721 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36142131 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.22609667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85549938 PAW double counting = 61742.16887915 -60120.92960861 entropy T*S EENTRO = -0.00159530 eigenvalues EBANDS = -2543.44674641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02584442 eV energy without entropy = -417.02424912 energy(sigma->0) = -417.02531265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4968 total energy-change (2. order) :-0.1595168E-03 (-0.2534555E-06) number of electron 674.0000010 magnetization -0.0002583 augmentation part 200.1825739 magnetization 0.0016129 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.081950 electrons x Angstroem Tr[quadrupol] -14382.670937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -5.584517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42327E-03 rms(broyden)= 0.42217E-03 rms(prec ) = 0.47624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 12.5883 10.0340 4.2555 2.6296 2.1641 2.1641 1.5408 1.5408 1.3820 1.3820 0.9006 0.9006 0.9561 0.9561 0.8250 0.6788 0.6788 0.5686 0.5501 0.4998 0.4998 0.0817 0.3899 0.3723 0.1681 0.1691 0.1729 0.1839 0.3423 0.3262 0.3138 0.3045 0.2883 0.2388 0.2407 0.2442 0.2542 0.2794 0.2641 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06757929 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.44908747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85584268 PAW double counting = 61742.18120443 -60120.94157716 entropy T*S EENTRO = -0.00159729 eigenvalues EBANDS = -2542.93077116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02600393 eV energy without entropy = -417.02440664 energy(sigma->0) = -417.02547150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5242 total energy-change (2. order) :-0.1808548E-03 (-0.2593093E-06) number of electron 674.0000010 magnetization 0.0021453 augmentation part 200.1826116 magnetization 0.0028186 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.082410 electrons x Angstroem Tr[quadrupol] -14382.676045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -5.615828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25876E-03 rms(broyden)= 0.25696E-03 rms(prec ) = 0.29829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 12.6512 10.3109 4.3043 2.9810 2.1751 2.1751 1.5489 1.5489 1.4461 1.4461 1.0939 0.9047 0.9047 0.8669 0.8669 0.6901 0.6901 0.5926 0.5402 0.5077 0.5077 0.0803 0.4055 0.4055 0.3759 0.1680 0.1691 0.1729 0.1839 0.3415 0.3277 0.3139 0.3047 0.2887 0.2793 0.2705 0.2610 0.2390 0.2407 0.2442 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.03626620 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.62685993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85604180 PAW double counting = 61742.13184143 -60120.89185262 entropy T*S EENTRO = -0.00159621 eigenvalues EBANDS = -2542.72242820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02618479 eV energy without entropy = -417.02458858 energy(sigma->0) = -417.02565272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3724 total energy-change (2. order) :-0.1071721E-03 (-0.1284436E-06) number of electron 674.0000010 magnetization -0.0009378 augmentation part 200.1825807 magnetization -0.0009612 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.082735 electrons x Angstroem Tr[quadrupol] -14382.680462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -5.637987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17771E-03 rms(broyden)= 0.17510E-03 rms(prec ) = 0.20461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 12.7612 10.2471 4.3706 3.1663 2.1857 2.1857 1.5526 1.5526 1.5179 1.5179 1.1319 0.9191 0.9191 0.8784 0.8381 0.8381 0.6640 0.6640 0.6053 0.0823 0.5421 0.5001 0.5001 0.3943 0.3744 0.1729 0.1680 0.1691 0.1839 0.3473 0.3302 0.3302 0.3138 0.3033 0.2890 0.2288 0.2789 0.2708 0.2575 0.2396 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01410521 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.77506631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85624631 PAW double counting = 61742.10940692 -60120.86938405 entropy T*S EENTRO = -0.00159812 eigenvalues EBANDS = -2542.55240466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02629196 eV energy without entropy = -417.02469384 energy(sigma->0) = -417.02575925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4124 total energy-change (2. order) :-0.8851709E-04 (-0.1162516E-06) number of electron 674.0000010 magnetization -0.0019776 augmentation part 200.1826161 magnetization -0.0014336 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.081332 electrons x Angstroem Tr[quadrupol] -14382.857182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -2.145069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13053E-02 rms(broyden)= 0.13049E-02 rms(prec ) = 0.19197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 12.7357 10.2348 4.4074 3.2053 2.2514 2.2514 1.5526 1.5526 1.5235 1.5235 1.1307 0.9747 0.9747 0.8271 0.8271 0.8492 0.7671 0.7671 0.0222 0.6391 0.5626 0.5296 0.4921 0.4921 0.3929 0.1679 0.1692 0.1729 0.1839 0.3690 0.3479 0.3281 0.3281 0.2250 0.2997 0.3037 0.2903 0.2791 0.2710 0.2396 0.2430 0.2503 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50702971 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.87740582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85624236 PAW double counting = 61742.05885120 -60120.81909218 entropy T*S EENTRO = -0.00159452 eigenvalues EBANDS = -2545.94281395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02638048 eV energy without entropy = -417.02478596 energy(sigma->0) = -417.02584897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2686 total energy-change (2. order) :-0.2265300E-04 (-0.1877868E-07) number of electron 674.0000010 magnetization -0.0023369 augmentation part 200.1826191 magnetization -0.0016221 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.080867 electrons x Angstroem Tr[quadrupol] -14382.943043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -0.443872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12335E-02 rms(broyden)= 0.12331E-02 rms(prec ) = 0.18253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 12.7211 10.1867 4.4197 3.4669 2.3407 2.3407 1.5572 1.5572 1.5725 1.5725 1.1351 1.0761 1.0761 0.8648 0.8648 0.8493 0.7811 0.7811 0.0363 0.6383 0.5079 0.5079 0.5616 0.5436 0.4891 0.1679 0.1691 0.1729 0.1839 0.3843 0.3773 0.3488 0.2230 0.3272 0.3272 0.3081 0.3029 0.2887 0.2792 0.2710 0.2395 0.2529 0.2449 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20822971 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.87393268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85617167 PAW double counting = 61742.04334404 -60120.80375032 entropy T*S EENTRO = -0.00159502 eigenvalues EBANDS = -2547.64727326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02640313 eV energy without entropy = -417.02480812 energy(sigma->0) = -417.02587146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2350 total energy-change (2. order) :-0.1618755E-04 (-0.5181842E-08) number of electron 674.0000010 magnetization -0.0022728 augmentation part 200.1826060 magnetization -0.0015187 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.081181 electrons x Angstroem Tr[quadrupol] -14382.980752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 0.281050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45876E-03 rms(broyden)= 0.45771E-03 rms(prec ) = 0.65848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 11.6578 5.6729 4.0679 4.0679 2.3607 2.0013 1.5140 1.0556 1.0556 1.1873 1.0362 1.0362 1.0107 0.7579 0.7579 0.8700 0.7824 0.0216 0.6228 0.6228 0.5306 0.5306 0.4048 0.4048 0.3953 0.1830 0.1689 0.1678 0.3614 0.3362 0.3187 0.3159 0.3016 0.2323 0.2801 0.2712 0.2394 0.2440 0.2501 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93315011 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.88126174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85613256 PAW double counting = 61742.03461213 -60120.79516235 entropy T*S EENTRO = -0.00159675 eigenvalues EBANDS = -2548.36469601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02641932 eV energy without entropy = -417.02482257 energy(sigma->0) = -417.02588707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3250 total energy-change (2. order) :-0.2632812E-04 (-0.4778191E-07) number of electron 674.0000010 magnetization -0.0010994 augmentation part 200.1826021 magnetization -0.0004470 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.081975 electrons x Angstroem Tr[quadrupol] -14382.997566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 0.528385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34947E-03 rms(broyden)= 0.34807E-03 rms(prec ) = 0.47923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 11.7151 5.5951 4.5856 3.9690 2.3821 2.0215 1.6838 1.1360 1.1360 1.2525 1.0218 1.0218 1.0524 0.7706 0.7706 0.8700 0.7977 0.0150 0.6512 0.6512 0.5582 0.5582 0.5106 0.3925 0.3925 0.1831 0.1677 0.1690 0.3758 0.3576 0.3316 0.3139 0.3168 0.2999 0.2256 0.2802 0.2712 0.2394 0.2465 0.2465 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18048047 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403324.95249307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85617556 PAW double counting = 61742.02313002 -60120.78365234 entropy T*S EENTRO = -0.00159748 eigenvalues EBANDS = -2548.54089152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02644565 eV energy without entropy = -417.02484816 energy(sigma->0) = -417.02591315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.2028539E-04 (-0.5164337E-07) number of electron 674.0000010 magnetization -0.0010483 augmentation part 200.1825757 magnetization -0.0007075 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.082608 electrons x Angstroem Tr[quadrupol] -14383.001509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 0.532461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60614E-03 rms(broyden)= 0.60537E-03 rms(prec ) = 0.88645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 11.7944 5.4594 4.8717 3.9372 2.3860 2.0193 1.6680 1.1611 1.1611 1.3480 1.0265 1.0265 1.0803 0.7801 0.7801 0.8736 0.8081 0.0135 0.6759 0.6759 0.5844 0.5531 0.5109 0.4364 0.1690 0.1678 0.1832 0.3794 0.3794 0.3619 0.2200 0.3329 0.3329 0.3161 0.3161 0.2989 0.2389 0.2407 0.2492 0.2546 0.2802 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18455349 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403325.02465207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85629730 PAW double counting = 61742.02635144 -60120.78686433 entropy T*S EENTRO = -0.00159797 eigenvalues EBANDS = -2548.47295652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02646593 eV energy without entropy = -417.02486796 energy(sigma->0) = -417.02593327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2434 total energy-change (2. order) :-0.8044459E-05 (-0.9426169E-08) number of electron 674.0000010 magnetization -0.0010483 augmentation part 200.1825757 magnetization -0.0007075 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.082869 electrons x Angstroem Tr[quadrupol] -14382.990882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 0.286893 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93898480 Ewald energy TEWEN = 353424.24176942 -Hartree energ DENC = -403325.05824451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85634734 PAW double counting = 61742.02358940 -60120.78408023 entropy T*S EENTRO = -0.00159804 eigenvalues EBANDS = -2548.19387548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02647398 eV energy without entropy = -417.02487594 energy(sigma->0) = -417.02594130 -------------------------------------------------------------------------------------------------------- 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 -73.8759 2 -73.8698 3 -73.8716 4 -73.8808 5 -73.8814 6 -73.8865 7 -73.8777 8 -73.8915 9 -73.8862 10 -73.8650 11 -73.8740 12 -73.8637 13 -73.8840 14 -73.8735 15 -73.8807 16 -73.8689 17 -74.3832 18 -74.4054 19 -74.3894 20 -74.3918 21 -74.3840 22 -74.4079 23 -74.3935 24 -74.4192 25 -74.3979 26 -74.3925 27 -74.3943 28 -74.3881 29 -74.4049 30 -74.3930 31 -74.4020 32 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VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.73718 E6 (eV) : -19.9519 E8 (eV) : -17.7853 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389003.48571388443.39560************ -391.68363 -174.90097 -41.25609 Hartree399223.90363398776.89122************ -253.04647 -170.96559 12.68873 E(xc) -2991.16535 -2991.46414 -3010.37427 -0.52359 -0.07716 -0.24494 Local ************************806518.24389 618.86641 340.86581 21.08767 n-local 308.38893 307.16090 245.24652 0.16570 1.43080 -0.30651 augment 3336.22576 3336.46426 3450.45315 1.02743 -0.22681 -0.04684 Kinetic 9858.93388 9857.09527 10172.48072 25.16731 2.69759 8.29137 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.71625 -39.65730 -26.71349 0.02257 0.02415 -0.01714 ------------------------------------------------------------------------------------- Total -66.15508 -64.81874 4.78591 -0.00428 -1.15217 0.19626 in kB -34.27210 -33.57980 2.47938 -0.00222 -0.59689 0.10167 external pressure = -21.79 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.900E+00 0.190E+00 0.287E+04 0.889E+00 -.150E+00 -.287E+04 0.241E-01 -.426E-01 -.101E+01 -.604E-03 -.515E-03 -.117E-01 0.872E+00 -.164E+01 0.287E+04 -.833E+00 0.161E+01 -.287E+04 -.401E-01 0.375E-01 -.102E+01 -.122E-03 -.580E-03 -.119E-01 -.188E+00 -.116E+01 0.287E+04 0.209E+00 0.116E+01 -.287E+04 -.244E-01 -.565E-02 -.105E+01 0.898E-04 -.679E-03 -.114E-01 0.650E+00 -.296E+01 0.287E+04 -.655E+00 0.294E+01 -.287E+04 0.601E-02 0.279E-01 -.105E+01 0.231E-03 -.477E-03 -.121E-01 0.100E+01 0.250E+01 0.287E+04 -.101E+01 -.244E+01 -.287E+04 0.149E-01 -.606E-01 -.105E+01 -.479E-03 0.145E-03 -.123E-01 0.136E+00 0.118E+01 0.286E+04 -.141E+00 -.116E+01 -.286E+04 0.438E-02 -.167E-01 -.111E+01 -.161E-03 0.606E-03 -.124E-01 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-.520E+01 0.172E-03 0.641E-04 0.741E-02 ----------------------------------------------------------------------------------------------- -.757E+02 -.396E+02 -.870E+01 -.540E-12 0.000E+00 0.296E-10 0.757E+02 0.396E+02 0.103E+02 0.680E-03 0.116E-03 -.162E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99930 6.36546 0.02066 0.012217 -0.003023 -0.012207 9.61747 8.76417 0.01875 -0.001002 0.004992 -0.009402 8.23061 6.36570 0.02139 -0.002584 -0.000831 -0.038889 6.84083 8.76524 0.02834 0.001841 0.004389 -0.023420 12.38400 3.96493 0.02279 0.005740 -0.002912 -0.021272 11.00084 1.56124 0.03535 -0.000905 -0.005273 -0.017002 9.61553 3.96368 0.02549 0.007371 -0.004490 -0.031405 2.68629 1.56471 0.02531 -0.000731 -0.003926 -0.022733 15.15681 8.76536 0.03199 0.003168 -0.000987 -0.011906 13.76923 6.36701 0.01647 -0.000485 -0.001021 -0.013301 12.38487 8.76499 0.02281 0.004382 -0.006694 0.001103 5.45641 6.36562 0.01495 -0.004471 0.000166 -0.029441 8.22794 1.56121 0.02925 0.005767 -0.007610 -0.020265 6.84475 3.96175 0.02060 -0.005452 0.001086 -0.045673 5.45818 1.56175 0.02560 -0.003756 -0.005713 -0.014535 4.07025 3.96272 0.01431 -0.002447 0.000686 -0.031009 12.38605 7.16126 2.32009 -0.003959 -0.006965 -0.009455 11.00390 4.75732 2.31817 -0.005368 -0.001666 -0.026364 9.61846 7.16339 2.31462 -0.001834 0.014570 -0.028524 13.76953 4.75998 2.30618 0.009732 -0.002337 -0.011487 11.00235 9.55890 2.32559 -0.010001 0.000182 -0.007503 4.07306 2.35867 2.31682 0.007911 0.013761 -0.005100 8.23189 9.56620 2.31328 0.001597 -0.002674 0.005189 12.38906 2.35653 2.32423 0.011548 0.004215 -0.023399 8.23045 4.75812 2.30712 -0.007003 0.006134 -0.040761 6.84070 7.16207 2.30943 0.000543 -0.002739 -0.016193 5.45344 4.75748 2.29750 0.004911 0.003139 0.004021 15.15592 7.16022 2.31482 0.009137 -0.006419 -0.011784 9.61732 2.35321 2.32278 -0.000072 0.000103 -0.031396 13.77059 9.55831 2.32888 0.004632 0.007520 -0.012532 6.84321 2.35509 2.31921 -0.010850 0.002942 -0.025948 16.54405 9.55562 2.33736 -0.000151 -0.001145 -0.018746 5.45222 3.14640 4.55944 0.033790 0.028284 -0.003165 4.06262 5.55251 4.54386 0.018590 0.006844 -0.003359 2.67708 3.14972 4.57080 0.029531 0.012052 -0.001040 12.38122 5.55084 4.57264 0.001196 -0.005036 -0.020055 6.84015 0.75105 4.58845 0.017535 0.018460 -0.022500 11.00072 7.95654 4.58607 0.000368 0.012040 -0.024462 4.07013 0.75867 4.58561 0.000688 0.002597 -0.029956 13.77119 7.96255 4.57933 0.007255 -0.011251 -0.003254 9.62398 5.55853 4.55455 0.013993 -0.042439 -0.049940 8.23867 3.14598 4.55357 -0.011933 0.023717 0.009117 6.84398 5.55840 4.53596 -0.026297 -0.030164 -0.030498 11.01197 3.13954 4.57479 -0.041614 0.029372 -0.017374 8.22962 7.98349 4.55452 -0.002059 0.012816 -0.072184 1.29953 0.75484 4.59152 -0.002606 0.004365 -0.023128 5.45753 7.95705 4.58421 -0.003706 -0.019595 -0.018595 9.61847 0.74915 4.59424 -0.014290 0.022701 -0.027090 6.83984 3.94090 6.80330 0.002263 -0.004331 -0.009145 5.45342 1.54435 6.88810 0.010289 0.009116 -0.030413 4.04861 3.93938 6.82477 0.033850 0.011821 0.051071 8.22924 1.54502 6.87482 0.003567 0.035685 0.017388 5.45272 6.35480 6.81976 -0.001285 -0.007531 0.052137 15.15212 8.75098 6.89667 0.003765 0.019139 -0.023072 13.75328 6.35832 6.84137 0.001708 0.001044 0.018319 12.38267 8.75367 6.89296 0.005406 0.018454 -0.010295 2.67741 1.54580 6.88950 0.009717 0.012294 -0.011920 12.38236 3.94984 6.88285 -0.024667 0.003520 -0.040567 10.99826 1.54678 6.89884 -0.004022 0.018629 -0.040520 9.63178 3.94821 6.82959 -0.017295 -0.001904 0.022290 9.61700 8.76433 6.88560 0.009342 0.003831 -0.017707 8.24968 6.39436 6.77656 -0.019656 -0.082783 0.058256 6.84500 8.76052 6.88886 -0.016141 0.001935 -0.028046 11.00323 6.35827 6.88601 -0.000923 -0.018398 -0.048369 8.29785 4.10851 9.44082 -0.065869 -0.161398 -0.439130 8.34970 5.46573 8.67774 -0.444315 0.104838 0.388185 5.54127 4.85320 9.58453 -0.132415 0.128723 -0.024122 4.75084 6.18838 9.55605 -0.065409 0.316498 0.198837 7.77278 4.93813 9.33629 0.385087 0.262881 -0.457480 4.71469 5.26933 9.25103 0.194845 -0.311990 0.060512 8.46326 3.20854 10.98609 -0.348067 -0.093502 0.652759 6.34896 4.36604 11.71150 -0.019573 -0.226478 -0.069101 7.79068 4.39175 11.54438 0.449929 -0.102318 0.668958 ----------------------------------------------------------------------------------- total drift: -0.000255 0.000170 -0.010156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7636571645 eV energy without entropy= -454.7620591250 energy(sigma->0) = -454.76312448 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.202 7.792 5 0.376 0.214 7.202 7.792 6 0.377 0.214 7.202 7.793 7 0.376 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.838 24 0.367 0.275 7.196 7.837 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.198 7.839 28 0.365 0.274 7.198 7.837 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.197 7.836 31 0.366 0.274 7.197 7.838 32 0.366 0.274 7.196 7.836 33 0.367 0.276 7.194 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.195 7.838 36 0.365 0.273 7.199 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.272 7.200 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.837 41 0.368 0.275 7.199 7.841 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.199 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.275 7.203 7.845 46 0.366 0.275 7.198 7.839 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.199 7.837 49 0.369 0.214 7.218 7.802 50 0.374 0.213 7.206 7.793 51 0.368 0.214 7.209 7.792 52 0.375 0.214 7.203 7.793 53 0.366 0.217 7.209 7.792 54 0.374 0.213 7.207 7.793 55 0.376 0.215 7.208 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.203 7.791 60 0.378 0.218 7.213 7.809 61 0.376 0.216 7.202 7.795 62 0.386 0.231 7.222 7.838 63 0.375 0.214 7.205 7.794 64 0.374 0.215 7.205 7.794 65 1.160 0.689 0.375 2.223 66 1.130 0.651 0.324 2.105 67 1.157 0.627 0.346 2.130 68 1.186 0.639 0.357 2.183 69 0.150 0.636 0.000 0.786 70 0.148 0.639 0.000 0.786 71 0.154 0.625 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.525 0.689 0.108 1.321 -------------------------------------------------- tot 29.47 21.47 462.40 513.34 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): 5979.598 User time (sec): 4745.457 System time (sec): 1234.141 Elapsed time (sec): 5983.656 Maximum memory used (kb): 215156. Average memory used (kb): N/A Minor page faults: 507473 Major page faults: 8 Voluntary context switches: 3372