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 2024.09.30 04:16:25 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 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 29 2.77 25 2.77 17 2.77 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 31 2.77 18 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.78 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.78 38 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 49 2.77 25 2.77 33 2.78 43 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 62 2.78 41 2.78 42 2.78 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 41 2.78 18 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 62 2.75 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 33 2.76 50 2.77 42 2.77 66 2.78 53 2.78 60 2.78 51 2.79 43 2.79 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 57 2.78 51 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 44 2.78 49 2.78 42 2.79 62 2.80 41 2.80 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.665 0.234- 66 2.11 61 2.74 45 2.75 64 2.76 41 2.76 63 2.76 43 2.78 53 2.79 60 2.80 49 2.82 63 0.162 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.419 0.326- 69 1.01 66 1.63 66 0.458 0.569 0.300- 69 1.00 65 1.63 62 2.11 60 2.77 49 2.78 67 0.247 0.508 0.330- 70 0.99 68 1.56 68 0.102 0.644 0.329- 70 0.98 67 1.56 69 0.441 0.508 0.321- 66 1.00 65 1.01 70 0.151 0.548 0.318- 68 0.98 67 0.99 71 0.597 0.336 0.380- 72 0.348 0.459 0.397- 73 0.478 0.463 0.398- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660851240 0.663000590 0.000655890 0.411069700 0.913016100 0.000563920 0.410979940 0.663085540 0.000600360 0.160808800 0.913068240 0.000870080 0.910861600 0.412895150 0.000692810 0.911153010 0.162703380 0.001051800 0.661057860 0.412869310 0.000719910 0.160979050 0.163050900 0.000739040 0.910909870 0.912997540 0.001055900 0.910626030 0.663161840 0.000557560 0.660830280 0.912951770 0.000795860 0.160862370 0.663052380 0.000523920 0.661043950 0.162731260 0.000899580 0.411133690 0.412808430 0.000656990 0.411082930 0.162788940 0.000862250 0.160973030 0.412862540 0.000512330 0.744451090 0.745811630 0.079748360 0.744768310 0.495499110 0.079681090 0.494522680 0.746110670 0.079603590 0.994503880 0.495780640 0.079420680 0.494611850 0.995781590 0.079954830 0.244761940 0.246013630 0.079790690 0.244563060 0.996289360 0.079622250 0.994930100 0.245678900 0.079940050 0.494582500 0.495775480 0.079506800 0.244372980 0.745826650 0.079598680 0.244506020 0.495688630 0.079353360 0.994590110 0.745622950 0.079719170 0.744854340 0.245423100 0.079892720 0.744472520 0.995737320 0.080058730 0.494629880 0.245731560 0.079870270 0.994899660 0.995197040 0.080325420 0.328390030 0.328327940 0.157327910 0.077812280 0.578390860 0.156732500 0.077945250 0.328370090 0.157436820 0.827950080 0.578157030 0.157202670 0.578134780 0.078794230 0.157840750 0.577987920 0.828787310 0.157606420 0.327870190 0.079004610 0.157670950 0.827730220 0.829235600 0.157512300 0.578735230 0.578340280 0.157005340 0.578948860 0.328254810 0.157251490 0.328129390 0.578522650 0.156698690 0.828794770 0.327746820 0.157530580 0.327180120 0.830481810 0.156859240 0.077951080 0.078655520 0.157808920 0.078351810 0.828148940 0.157914310 0.828315400 0.078415500 0.157967600 0.412214270 0.410143580 0.235167860 0.411716070 0.160841980 0.236926800 0.160505160 0.410339760 0.235404520 0.661798920 0.161263010 0.237019860 0.161244210 0.661444960 0.235527830 0.910964290 0.911743150 0.237175710 0.909376510 0.662333730 0.235483520 0.661062360 0.911947800 0.236976060 0.161270570 0.160973800 0.236909530 0.910818710 0.411422390 0.236653910 0.911400300 0.161319420 0.237138800 0.662933980 0.410972930 0.236020680 0.411318120 0.912074880 0.236741010 0.411504060 0.664572090 0.234177310 0.161509660 0.912015520 0.236902100 0.661349260 0.661754340 0.236611240 0.532859650 0.419382160 0.326276720 0.457848710 0.568910050 0.299542340 0.246789360 0.508149550 0.329833480 0.102188150 0.643909330 0.329393810 0.441046530 0.508058690 0.321023620 0.151221680 0.548251630 0.317753310 0.597294640 0.335541130 0.380299540 0.348490080 0.459297310 0.397013330 0.477967150 0.463010080 0.397597150 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66085124 0.66300059 0.00065589 0.41106970 0.91301610 0.00056392 0.41097994 0.66308554 0.00060036 0.16080880 0.91306824 0.00087008 0.91086160 0.41289515 0.00069281 0.91115301 0.16270338 0.00105180 0.66105786 0.41286931 0.00071991 0.16097905 0.16305090 0.00073904 0.91090987 0.91299754 0.00105590 0.91062603 0.66316184 0.00055756 0.66083028 0.91295177 0.00079586 0.16086237 0.66305238 0.00052392 0.66104395 0.16273126 0.00089958 0.41113369 0.41280843 0.00065699 0.41108293 0.16278894 0.00086225 0.16097303 0.41286254 0.00051233 0.74445109 0.74581163 0.07974836 0.74476831 0.49549911 0.07968109 0.49452268 0.74611067 0.07960359 0.99450388 0.49578064 0.07942068 0.49461185 0.99578159 0.07995483 0.24476194 0.24601363 0.07979069 0.24456306 0.99628936 0.07962225 0.99493010 0.24567890 0.07994005 0.49458250 0.49577548 0.07950680 0.24437298 0.74582665 0.07959868 0.24450602 0.49568863 0.07935336 0.99459011 0.74562295 0.07971917 0.74485434 0.24542310 0.07989272 0.74447252 0.99573732 0.08005873 0.49462988 0.24573156 0.07987027 0.99489966 0.99519704 0.08032542 0.32839003 0.32832794 0.15732791 0.07781228 0.57839086 0.15673250 0.07794525 0.32837009 0.15743682 0.82795008 0.57815703 0.15720267 0.57813478 0.07879423 0.15784075 0.57798792 0.82878731 0.15760642 0.32787019 0.07900461 0.15767095 0.82773022 0.82923560 0.15751230 0.57873523 0.57834028 0.15700534 0.57894886 0.32825481 0.15725149 0.32812939 0.57852265 0.15669869 0.82879477 0.32774682 0.15753058 0.32718012 0.83048181 0.15685924 0.07795108 0.07865552 0.15780892 0.07835181 0.82814894 0.15791431 0.82831540 0.07841550 0.15796760 0.41221427 0.41014358 0.23516786 0.41171607 0.16084198 0.23692680 0.16050516 0.41033976 0.23540452 0.66179892 0.16126301 0.23701986 0.16124421 0.66144496 0.23552783 0.91096429 0.91174315 0.23717571 0.90937651 0.66233373 0.23548352 0.66106236 0.91194780 0.23697606 0.16127057 0.16097380 0.23690953 0.91081871 0.41142239 0.23665391 0.91140030 0.16131942 0.23713880 0.66293398 0.41097293 0.23602068 0.41131812 0.91207488 0.23674101 0.41150406 0.66457209 0.23417731 0.16150966 0.91201552 0.23690210 0.66134926 0.66175434 0.23661124 0.53285965 0.41938216 0.32627672 0.45784871 0.56891005 0.29954234 0.24678936 0.50814955 0.32983348 0.10218815 0.64390933 0.32939381 0.44104653 0.50805869 0.32102362 0.15122168 0.54825163 0.31775331 0.59729464 0.33554113 0.38029954 0.34849008 0.45929731 0.39701333 0.47796715 0.46301008 0.39759715 position of ions in cartesian coordinates (Angst): 11.00210102 6.36582428 0.01905519 9.61874658 8.76635730 0.01638324 8.23227407 6.36663994 0.01744191 6.84441829 8.76685792 0.02527792 12.38749383 3.96442780 0.02012780 11.00379931 1.56220242 0.03055733 9.61780176 3.96417970 0.02091512 2.68862284 1.56553915 0.02147089 15.16032117 8.76617910 0.03067644 13.77222277 6.36737253 0.01619846 12.38746029 8.76573963 0.02312165 5.45906201 6.36632155 0.01522114 8.23101997 1.56247011 0.02613497 6.84658024 3.96359516 0.01908714 5.46004714 1.56302393 0.02505044 4.07337423 3.96411470 0.01488442 12.38802290 7.16093750 2.31688221 11.00394516 4.75755273 2.31492786 9.61874957 7.16380874 2.31267629 13.77429885 4.76025585 2.30736232 11.00377624 9.56103316 2.32288066 4.07741496 2.36210882 2.31811200 8.23432536 9.56590854 2.31321841 12.39259802 2.35889490 2.32245127 8.23169239 4.76020631 2.30986431 6.84379066 7.16108171 2.31253365 5.45863827 4.75937241 2.30540651 15.16024301 7.15912588 2.31603417 9.61861531 2.35643882 2.32107622 13.77371085 9.56060810 2.32589921 6.84611193 2.35940051 2.32042399 16.54717624 9.55542058 2.33364720 5.46089634 3.15245266 4.57075526 4.06897722 5.55344088 4.55345716 2.68447401 3.15285737 4.57391936 12.38438302 5.55119576 4.56711674 6.84651372 0.75654567 4.58565450 11.00243401 7.95763151 4.57884665 4.07302172 0.75856564 4.58072140 13.77378674 7.96193578 4.57611223 9.62237898 5.55295524 4.56138382 8.23841139 3.15175050 4.56853508 6.84494830 5.55470627 4.55247490 11.00561174 3.14687302 4.57664331 8.23114664 7.97390131 4.55713927 1.30025863 0.75521384 4.58472976 5.45948015 7.95150218 4.58779159 9.61814152 0.75290928 4.58933980 6.84378806 3.93800850 6.83219356 5.45627382 1.54433012 6.88329501 4.05420210 3.93989213 6.83906910 8.23125108 1.54837266 6.88599862 5.45438478 6.35088785 6.84265155 15.15397087 8.75413502 6.89052644 13.75377888 6.35942140 6.84136424 12.38446788 8.75609998 6.88472613 2.68034060 1.54559580 6.88279327 12.37885415 3.95028705 6.87536689 10.99886908 1.54891428 6.88945412 9.62808962 3.94597154 6.85697004 9.61628318 8.75732014 6.87789736 8.24632555 6.38091310 6.80341569 6.84635296 8.75675019 6.88257741 11.00071399 6.35385837 6.87412723 8.23258480 4.02671307 9.47912570 8.22984634 5.46241054 8.70242747 5.55302990 4.87901639 9.58245815 4.70242833 6.18251886 9.56968468 7.70623585 4.87814400 9.32651047 4.71578453 5.26405797 9.23150008 8.48220054 3.22171037 11.04861892 6.40976561 4.40995983 11.53419483 7.86584636 4.44560813 11.55115621 -------------------------------------------------------------------------------------------------------- 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 4619 (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) : 0.4226809E+04 (-0.2538638E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14405.833212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004026 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65633006 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403863.87707199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87859455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00480812 eigenvalues EBANDS = 2470.43106799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.80882629 eV energy without entropy = 4226.80401817 energy(sigma->0) = 4226.80722358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4331254E+04 (-0.3930968E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14405.833212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004026 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65633006 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403863.87707199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87859455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00057755 eigenvalues EBANDS = -1860.81902491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.44549718 eV energy without entropy = -104.44607473 energy(sigma->0) = -104.44568970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.3224233E+03 (-0.3016308E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14405.833212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004026 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65633006 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403863.87707199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87859455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01008196 eigenvalues EBANDS = -2183.25184482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.86881269 eV energy without entropy = -426.87889465 energy(sigma->0) = -426.87217334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8582157E+01 (-0.8480062E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14405.833212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004026 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65633006 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403863.87707199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87859455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01061271 eigenvalues EBANDS = -2191.83453251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.45096962 eV energy without entropy = -435.46158234 energy(sigma->0) = -435.45450720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2955876E+00 (-0.2948445E+00) number of electron 674.0000010 magnetization 69.8697017 augmentation part 188.3073649 magnetization 53.6417748 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14405.833212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99517E+01 rms(broyden)= 0.99513E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65633006 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403863.87707199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87859455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01075306 eigenvalues EBANDS = -2192.13026041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.74655718 eV energy without entropy = -435.75731023 energy(sigma->0) = -435.75014153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4682158E+02 (-0.1108059E+02) number of electron 674.0000010 magnetization 67.2414120 augmentation part 199.3814413 magnetization 50.4143597 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.874770 electrons x Angstroem Tr[quadrupol] -14392.544925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022387 eV added-field ion interaction 10.027702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73631E+01 rms(broyden)= 0.73625E+01 rms(prec ) = 0.79327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.65761870 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403020.45328300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.48238384 PAW double counting = 52068.69690326 -50360.70295518 entropy T*S EENTRO = 0.01172247 eigenvalues EBANDS = -2913.48054403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92498009 eV energy without entropy = -388.93670256 energy(sigma->0) = -388.92888758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.4318859E+03 (-0.4590400E+02) number of electron 674.0000009 magnetization 65.7625744 augmentation part 181.0348925 magnetization 46.4101200 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.539090 electrons x Angstroem Tr[quadrupol] -14397.200886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.250944 eV added-field ion interaction -348.101758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15496E+02 rms(broyden)= 0.15496E+02 rms(prec ) = 0.20842E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5830 1.0329 0.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1004.29960200 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403789.50092225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59002129 PAW double counting = 55849.45229147 -54173.22245844 entropy T*S EENTRO = 0.00460367 eigenvalues EBANDS = -2177.29717845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -820.81086687 eV energy without entropy = -820.81547053 energy(sigma->0) = -820.81240142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9992 total energy-change (2. order) : 0.3239760E+03 (-0.1104261E+02) number of electron 674.0000010 magnetization 62.8591749 augmentation part 195.5509905 magnetization 51.0129834 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 2.021523 electrons x Angstroem Tr[quadrupol] -14406.666453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.119553 eV added-field ion interaction 95.550761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91715E+01 rms(broyden)= 0.91713E+01 rms(prec ) = 0.10248E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6152 1.3689 0.3172 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1449.08351143 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403558.48808241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35819590 PAW double counting = 57799.15019642 -56147.05772163 entropy T*S EENTRO = -0.00677932 eigenvalues EBANDS = -2504.73736511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.83487088 eV energy without entropy = -496.82809156 energy(sigma->0) = -496.83261110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.6172919E+02 (-0.6605421E+01) number of electron 674.0000010 magnetization 60.1715840 augmentation part 199.4254068 magnetization 50.5695872 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.719293 electrons x Angstroem Tr[quadrupol] -14384.348943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015136 eV added-field ion interaction -25.414221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64593E+01 rms(broyden)= 0.64591E+01 rms(prec ) = 0.88616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 1.6808 0.6750 0.3605 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.22294632 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -402934.77454598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.26174101 PAW double counting = 60637.34650203 -59015.80914140 entropy T*S EENTRO = -0.01314357 eigenvalues EBANDS = -2920.20321364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10568140 eV energy without entropy = -435.09253783 energy(sigma->0) = -435.10130021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.5635024E+02 (-0.3801349E+01) number of electron 674.0000010 magnetization 57.8950032 augmentation part 199.6408404 magnetization 42.1804057 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.430954 electrons x Angstroem Tr[quadrupol] -14417.158518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172885 eV added-field ion interaction -114.903249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32011E+01 rms(broyden)= 0.32009E+01 rms(prec ) = 0.46877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 1.6838 0.7200 0.7200 0.3295 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1238.57616989 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403725.45765160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.32268234 PAW double counting = 61029.50560853 -59401.36822994 entropy T*S EENTRO = -0.00409594 eigenvalues EBANDS = -1995.19309683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.75543970 eV energy without entropy = -378.75134376 energy(sigma->0) = -378.75407439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.1218428E+02 (-0.2102870E+01) number of electron 674.0000010 magnetization 56.3193048 augmentation part 200.4121529 magnetization 40.8231335 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.630757 electrons x Angstroem Tr[quadrupol] -14426.694323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011639 eV added-field ion interaction -33.577686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48929E+01 rms(broyden)= 0.48925E+01 rms(prec ) = 0.65431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 2.1305 0.7172 0.5017 0.5017 0.1204 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.06297807 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403808.32725471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13827757 PAW double counting = 61471.86933349 -59845.33419048 entropy T*S EENTRO = 0.01195316 eigenvalues EBANDS = -2002.22399544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.93972449 eV energy without entropy = -390.95167765 energy(sigma->0) = -390.94370888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9940 total energy-change (2. order) : 0.1960571E+02 (-0.5403597E+00) number of electron 674.0000010 magnetization 55.2820265 augmentation part 200.6341170 magnetization 39.8653280 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.498069 electrons x Angstroem Tr[quadrupol] -14420.712637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007257 eV added-field ion interaction -23.542107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24970E+01 rms(broyden)= 0.24969E+01 rms(prec ) = 0.30753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 2.0422 0.5960 0.5960 0.5213 0.5213 0.1204 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.10293883 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403706.50985918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09728650 PAW double counting = 62253.93595862 -60636.62801191 entropy T*S EENTRO = -0.00644482 eigenvalues EBANDS = -2085.18905373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.33401184 eV energy without entropy = -371.32756701 energy(sigma->0) = -371.33186356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10122 total energy-change (2. order) : 0.8195619E+00 (-0.1897806E+00) number of electron 674.0000010 magnetization 54.2576013 augmentation part 200.9925985 magnetization 37.7026919 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.056336 electrons x Angstroem Tr[quadrupol] -14414.096850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -1.654295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16517E+01 rms(broyden)= 0.16517E+01 rms(prec ) = 0.20075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 2.0474 0.5836 0.5836 0.5627 0.5627 0.1204 0.3249 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.99791564 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403552.97578043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05830567 PAW double counting = 62161.13230919 -60543.41009593 entropy T*S EENTRO = -0.00565630 eigenvalues EBANDS = -2259.17462162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51444993 eV energy without entropy = -370.50879363 energy(sigma->0) = -370.51256450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) :-0.4231883E+01 (-0.1646808E+00) number of electron 674.0000010 magnetization 52.1514834 augmentation part 201.0207401 magnetization 36.3248164 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.150013 electrons x Angstroem Tr[quadrupol] -14409.359906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction 4.852707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13144E+01 rms(broyden)= 0.13144E+01 rms(prec ) = 0.14309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6572 2.1085 0.8040 0.8040 0.4917 0.4917 0.5327 0.1204 0.3071 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.50435195 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403453.22571900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.25381166 PAW double counting = 62167.20294123 -60549.30672969 entropy T*S EENTRO = -0.01098510 eigenvalues EBANDS = -2366.02717766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.74633275 eV energy without entropy = -374.73534765 energy(sigma->0) = -374.74267105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10602 total energy-change (2. order) :-0.7315684E+01 (-0.1922913E+00) number of electron 674.0000010 magnetization 49.9783647 augmentation part 201.0925365 magnetization 34.2267838 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.418125 electrons x Angstroem Tr[quadrupol] -14403.072124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005115 eV added-field ion interaction 11.030694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13136E+01 rms(broyden)= 0.13135E+01 rms(prec ) = 0.15329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 2.1915 0.9567 0.9567 0.5925 0.5925 0.6551 0.4571 0.1204 0.2648 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.67788263 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403337.74566860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.02659450 PAW double counting = 62305.32253411 -60688.11845119 entropy T*S EENTRO = -0.00988983 eigenvalues EBANDS = -2489.07819216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.06201669 eV energy without entropy = -382.05212686 energy(sigma->0) = -382.05872008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10586 total energy-change (2. order) :-0.4633129E+01 (-0.1476869E+00) number of electron 674.0000010 magnetization 48.0272470 augmentation part 200.7757470 magnetization 32.8667845 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.478316 electrons x Angstroem Tr[quadrupol] -14401.940561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006693 eV added-field ion interaction 11.191499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14405E+01 rms(broyden)= 0.14405E+01 rms(prec ) = 0.17839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 2.2157 0.9583 0.9583 0.8515 0.6679 0.6679 0.1204 0.4035 0.3604 0.2822 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.83710935 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403338.95183357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70518898 PAW double counting = 62345.59505717 -60727.11106829 entropy T*S EENTRO = -0.01086486 eigenvalues EBANDS = -2491.62190809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.69514547 eV energy without entropy = -386.68428061 energy(sigma->0) = -386.69152385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.2541525E+01 (-0.1084183E+00) number of electron 674.0000010 magnetization 45.8066516 augmentation part 200.4727349 magnetization 30.5064968 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.439832 electrons x Angstroem Tr[quadrupol] -14402.535076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005659 eV added-field ion interaction 10.291071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12139E+01 rms(broyden)= 0.12139E+01 rms(prec ) = 0.15344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 2.2337 1.3850 0.9667 0.7316 0.7316 0.7141 0.4881 0.4881 0.1204 0.2794 0.2362 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.93771554 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403369.94440067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.13117369 PAW double counting = 62313.62561311 -60693.56327305 entropy T*S EENTRO = -0.00636917 eigenvalues EBANDS = -2462.28030404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.23667074 eV energy without entropy = -389.23030157 energy(sigma->0) = -389.23454769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.3291263E+01 (-0.1189439E+00) number of electron 674.0000010 magnetization 43.3085552 augmentation part 200.3036328 magnetization 28.8755513 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.479843 electrons x Angstroem Tr[quadrupol] -14403.079397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006736 eV added-field ion interaction 22.680622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91394E+00 rms(broyden)= 0.91392E+00 rms(prec ) = 0.11032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7355 2.4022 1.7633 1.0350 0.7597 0.7597 0.6850 0.5036 0.5036 0.1204 0.3276 0.2546 0.2546 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.32618956 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403382.73692762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.68211056 PAW double counting = 62237.10408655 -60615.87437710 entropy T*S EENTRO = -0.00838767 eigenvalues EBANDS = -2463.88380187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.52793375 eV energy without entropy = -392.51954608 energy(sigma->0) = -392.52513786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.3531521E+01 (-0.9604665E-01) number of electron 674.0000010 magnetization 41.6319744 augmentation part 200.3532492 magnetization 28.2307223 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.592859 electrons x Angstroem Tr[quadrupol] -14402.163519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010283 eV added-field ion interaction 35.097991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77942E+00 rms(broyden)= 0.77941E+00 rms(prec ) = 0.91575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7312 2.4171 1.9457 0.8113 0.8113 0.9551 0.7610 0.5254 0.5254 0.1204 0.3318 0.3318 0.2801 0.2258 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.74001182 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403352.93037676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.96314584 PAW double counting = 62186.43519160 -60565.17804430 entropy T*S EENTRO = -0.01065562 eigenvalues EBANDS = -2506.94190160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.05945519 eV energy without entropy = -396.04879956 energy(sigma->0) = -396.05590331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.2339411E+01 (-0.3939471E-01) number of electron 674.0000010 magnetization 40.1407084 augmentation part 200.4579453 magnetization 27.4771035 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.674421 electrons x Angstroem Tr[quadrupol] -14401.289077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013307 eV added-field ion interaction 41.938758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74018E+00 rms(broyden)= 0.74018E+00 rms(prec ) = 0.85624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7251 2.4573 1.9939 0.8676 0.8676 0.8521 0.8521 0.5406 0.5406 0.4091 0.4091 0.1204 0.2866 0.2441 0.2441 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.57775471 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403324.55813453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.08592217 PAW double counting = 62126.70834592 -60505.34316145 entropy T*S EENTRO = -0.01348730 eigenvalues EBANDS = -2542.71927973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.39886637 eV energy without entropy = -398.38537906 energy(sigma->0) = -398.39437060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10863 total energy-change (2. order) :-0.1530204E+01 (-0.2785738E-01) number of electron 674.0000010 magnetization 35.6229385 augmentation part 200.5018552 magnetization 23.5812332 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.723860 electrons x Angstroem Tr[quadrupol] -14400.785883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015329 eV added-field ion interaction 45.013117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73243E+00 rms(broyden)= 0.73243E+00 rms(prec ) = 0.84442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 2.8955 2.1163 1.1515 1.1515 0.7640 0.7640 0.6301 0.6301 0.5602 0.5602 0.1204 0.3175 0.2678 0.2453 0.1930 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.65009149 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403309.93347598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.95102065 PAW double counting = 62084.43611679 -60462.89655951 entropy T*S EENTRO = -0.01410350 eigenvalues EBANDS = -2560.98533442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.92907063 eV energy without entropy = -399.91496713 energy(sigma->0) = -399.92436946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12880 total energy-change (2. order) :-0.3430348E+01 (-0.1612221E+00) number of electron 674.0000010 magnetization 30.4575206 augmentation part 200.4676909 magnetization 19.9269424 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.812318 electrons x Angstroem Tr[quadrupol] -14400.106123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019304 eV added-field ion interaction 48.090242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68869E+00 rms(broyden)= 0.68868E+00 rms(prec ) = 0.76915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 4.0325 2.1204 1.4147 1.4147 0.7732 0.7732 0.7508 0.5452 0.5452 0.5938 0.3950 0.1204 0.3034 0.2727 0.2385 0.1925 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.72324165 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403292.03517350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.59006403 PAW double counting = 61963.23730191 -60340.80336251 entropy T*S EENTRO = -0.01600724 eigenvalues EBANDS = -2583.91865643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.35941824 eV energy without entropy = -403.34341101 energy(sigma->0) = -403.35408250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12856 total energy-change (2. order) :-0.3416518E+01 (-0.1506082E+00) number of electron 674.0000010 magnetization 26.1229543 augmentation part 200.3106770 magnetization 17.3801081 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.773548 electrons x Angstroem Tr[quadrupol] -14399.813191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017506 eV added-field ion interaction 31.947125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62664E+00 rms(broyden)= 0.62663E+00 rms(prec ) = 0.69419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 5.4686 2.1907 1.5444 1.5444 0.7918 0.7918 0.8093 0.5515 0.5515 0.6015 0.4499 0.1204 0.3303 0.2888 0.2626 0.2394 0.1927 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.58192277 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403298.33596568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.02004693 PAW double counting = 61852.59958183 -60229.21212363 entropy T*S EENTRO = -0.01700387 eigenvalues EBANDS = -2563.27556807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.77593587 eV energy without entropy = -406.75893200 energy(sigma->0) = -406.77026791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12348 total energy-change (2. order) :-0.2669099E+01 (-0.9882189E-01) number of electron 674.0000010 magnetization 23.1631677 augmentation part 200.1637585 magnetization 16.3121283 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.610306 electrons x Angstroem Tr[quadrupol] -14401.285590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010897 eV added-field ion interaction 27.026223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60577E+00 rms(broyden)= 0.60576E+00 rms(prec ) = 0.66327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 6.3631 2.2506 1.6079 1.6079 0.8030 0.8030 0.7774 0.5555 0.5555 0.6381 0.1204 0.3818 0.3818 0.3175 0.2558 0.2558 0.2274 0.1922 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.66762986 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403322.16999000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88311799 PAW double counting = 61752.69444579 -60128.62324594 entropy T*S EENTRO = -0.02571725 eigenvalues EBANDS = -2535.73444939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44503509 eV energy without entropy = -409.41931784 energy(sigma->0) = -409.43646268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.1226373E+01 (-0.3629311E-01) number of electron 674.0000010 magnetization 22.4862671 augmentation part 200.1069475 magnetization 16.9754405 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.462329 electrons x Angstroem Tr[quadrupol] -14402.467885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006253 eV added-field ion interaction 17.714543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57369E+00 rms(broyden)= 0.57369E+00 rms(prec ) = 0.61858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 6.5266 2.2641 1.6274 1.6274 0.8050 0.8050 0.7519 0.6544 0.5556 0.5556 0.3776 0.1204 0.3200 0.3200 0.2586 0.2586 0.2181 0.2136 0.1885 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.36059308 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403342.99755510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.84649838 PAW double counting = 61684.03334402 -60059.62054173 entropy T*S EENTRO = -0.02746581 eigenvalues EBANDS = -2506.12945484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67140815 eV energy without entropy = -410.64394234 energy(sigma->0) = -410.66225288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.3841919E+00 (-0.3117690E-02) number of electron 674.0000010 magnetization 22.3211731 augmentation part 200.0928511 magnetization 17.1503230 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.418185 electrons x Angstroem Tr[quadrupol] -14402.844728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005116 eV added-field ion interaction 14.775410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57302E+00 rms(broyden)= 0.57302E+00 rms(prec ) = 0.61843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 6.4609 2.2552 1.6186 1.6186 0.8050 0.8050 0.7564 0.6568 0.5557 0.5557 0.1204 0.3607 0.3607 0.3415 0.2737 0.2737 0.2331 0.2065 0.1907 0.1846 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42259773 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403349.14668943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48626094 PAW double counting = 61672.03406052 -60047.58144044 entropy T*S EENTRO = -0.02672378 eigenvalues EBANDS = -2497.10683940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05560002 eV energy without entropy = -411.02887624 energy(sigma->0) = -411.04669210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.4788037E-01 (-0.8428416E-03) number of electron 674.0000010 magnetization 22.9068364 augmentation part 200.0896603 magnetization 17.8201463 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.409253 electrons x Angstroem Tr[quadrupol] -14402.941513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004900 eV added-field ion interaction 14.459838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57248E+00 rms(broyden)= 0.57248E+00 rms(prec ) = 0.61738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 6.3350 2.2505 1.6025 1.6025 0.7266 0.8081 0.8081 0.7633 0.6436 0.5573 0.5573 0.4147 0.4147 0.3678 0.1204 0.2947 0.2819 0.2376 0.2376 0.1930 0.2003 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.10724150 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403350.67927996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44317418 PAW double counting = 61669.09904458 -60044.63387678 entropy T*S EENTRO = -0.02668221 eigenvalues EBANDS = -2495.27627555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10348039 eV energy without entropy = -411.07679818 energy(sigma->0) = -411.09458632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.1057649E+00 (-0.4434533E-03) number of electron 674.0000010 magnetization 27.6009000 augmentation part 200.0981580 magnetization 22.1912401 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.433141 electrons x Angstroem Tr[quadrupol] -14402.641480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005489 eV added-field ion interaction 15.303828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56517E+00 rms(broyden)= 0.56517E+00 rms(prec ) = 0.61049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 5.9878 3.2254 2.2642 1.5563 1.5563 0.8262 0.8262 0.7834 0.6280 0.6280 0.5494 0.5494 0.6161 0.4348 0.1204 0.3597 0.3084 0.2658 0.2565 0.2367 0.1927 0.2016 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.95064263 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403346.67058332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55811892 PAW double counting = 61674.93716153 -60050.49075621 entropy T*S EENTRO = -0.02727252 eigenvalues EBANDS = -2500.11820037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99771549 eV energy without entropy = -410.97044298 energy(sigma->0) = -410.98862465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16039 total energy-change (2. order) : 0.7070080E+00 (-0.2439321E-01) number of electron 674.0000010 magnetization 30.1916954 augmentation part 200.1461408 magnetization 22.1735147 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.597202 electrons x Angstroem Tr[quadrupol] -14400.788239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010434 eV added-field ion interaction 24.664121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49559E+00 rms(broyden)= 0.49558E+00 rms(prec ) = 0.52097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 6.0928 4.7136 2.2965 1.5498 1.5498 0.8332 0.8332 0.6781 0.6781 0.7192 0.6506 0.5489 0.5489 0.1204 0.4069 0.4069 0.3639 0.3054 0.2703 0.2529 0.2371 0.1927 0.2015 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.30599056 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403322.65781029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45608399 PAW double counting = 61705.38588001 -60080.97513147 entropy T*S EENTRO = -0.01711693 eigenvalues EBANDS = -2533.65177718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29070746 eV energy without entropy = -410.27359053 energy(sigma->0) = -410.28500181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14838 total energy-change (2. order) :-0.9289121E-01 (-0.7100734E-02) number of electron 674.0000010 magnetization 32.3127367 augmentation part 200.1461109 magnetization 23.2091789 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.651989 electrons x Angstroem Tr[quadrupol] -14399.976643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012436 eV added-field ion interaction 24.981508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50675E+00 rms(broyden)= 0.50675E+00 rms(prec ) = 0.52007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 6.0793 6.0514 2.3377 1.5563 1.5563 0.8441 0.8441 0.7354 0.7354 0.6779 0.6779 0.5556 0.5556 0.4583 0.4583 0.3683 0.1204 0.3061 0.2696 0.2547 0.2370 0.2015 0.1927 0.1624 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.62137504 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403314.79911187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.58556638 PAW double counting = 61718.73622937 -60094.29813160 entropy T*S EENTRO = -0.01171567 eigenvalues EBANDS = -2542.08098416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38359867 eV energy without entropy = -410.37188299 energy(sigma->0) = -410.37969344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13143 total energy-change (2. order) : 0.5410731E-01 (-0.2786074E-02) number of electron 674.0000010 magnetization 26.3663731 augmentation part 200.1416341 magnetization 16.6607052 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.690894 electrons x Angstroem Tr[quadrupol] -14399.225459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013965 eV added-field ion interaction 24.410820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55091E+00 rms(broyden)= 0.55091E+00 rms(prec ) = 0.55895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 6.6908 2.0367 2.2906 1.6852 1.5527 1.5527 0.8298 0.8298 0.7285 0.7285 0.7332 0.5527 0.5527 0.5793 0.4879 0.4879 0.1204 0.3652 0.3069 0.2689 0.2540 0.2371 0.2015 0.1927 0.1961 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.04915958 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403306.05506507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83592184 PAW double counting = 61729.34345020 -60104.87197453 entropy T*S EENTRO = -0.01348785 eigenvalues EBANDS = -2550.48066938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32949136 eV energy without entropy = -410.31600351 energy(sigma->0) = -410.32499541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15551 total energy-change (2. order) :-0.8729455E+00 (-0.1722599E-01) number of electron 674.0000010 magnetization 14.7849463 augmentation part 200.1037619 magnetization 7.1371233 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.506197 electrons x Angstroem Tr[quadrupol] -14401.964621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007496 eV added-field ion interaction 17.885064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47176E+00 rms(broyden)= 0.47175E+00 rms(prec ) = 0.47900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 9.1243 2.5898 2.5898 2.2780 1.6042 1.6042 0.8231 0.8231 0.8753 0.8753 0.6794 0.5574 0.5574 0.5697 0.5697 0.5096 0.1204 0.3754 0.3170 0.3000 0.2688 0.2522 0.2368 0.2015 0.1626 0.1927 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.52987121 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403344.03565199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61686642 PAW double counting = 61685.51095257 -60060.97712593 entropy T*S EENTRO = -0.01990348 eigenvalues EBANDS = -2505.69061951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20243686 eV energy without entropy = -411.18253338 energy(sigma->0) = -411.19580237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17506 total energy-change (2. order) :-0.1390821E+01 (-0.7878524E-01) number of electron 674.0000010 magnetization 7.5756339 augmentation part 199.9497510 magnetization 5.2667939 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.021780 electrons x Angstroem Tr[quadrupol] -14408.167189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.509600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54776E+00 rms(broyden)= 0.54771E+00 rms(prec ) = 0.55997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 10.8319 2.9330 2.9330 2.2766 1.5756 1.5756 0.9391 0.9391 0.8205 0.8205 0.6540 0.5582 0.5582 0.5449 0.5449 0.5207 0.4131 0.3722 0.1204 0.3058 0.2678 0.2595 0.2498 0.2369 0.2016 0.1927 0.1626 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16188966 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403433.80335043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14502232 PAW double counting = 61593.08464706 -59968.46809841 entropy T*S EENTRO = -0.00309687 eigenvalues EBANDS = -2398.57344461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59325743 eV energy without entropy = -412.59016056 energy(sigma->0) = -412.59222514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16217 total energy-change (2. order) :-0.1625281E+01 (-0.2262000E-01) number of electron 674.0000010 magnetization 4.1594169 augmentation part 199.9505457 magnetization 2.9998680 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.176363 electrons x Angstroem Tr[quadrupol] -14411.203750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction -10.440880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38111E+00 rms(broyden)= 0.38109E+00 rms(prec ) = 0.41133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 11.9031 2.9390 2.9390 2.2168 1.5511 1.5511 0.9474 0.9474 0.8191 0.8191 0.6975 0.5602 0.5602 0.5609 0.5609 0.4641 0.4641 0.1204 0.3801 0.3028 0.3028 0.3034 0.2699 0.2511 0.2370 0.2016 0.1927 0.1626 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.21051412 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403471.37988301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53695761 PAW double counting = 61533.66608349 -59909.19289882 entropy T*S EENTRO = 0.01515237 eigenvalues EBANDS = -2349.93763849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21853888 eV energy without entropy = -414.23369125 energy(sigma->0) = -414.22358967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14697 total energy-change (2. order) :-0.4501644E+00 (-0.6836655E-02) number of electron 674.0000010 magnetization 3.5901704 augmentation part 200.0116603 magnetization 3.0667334 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.299595 electrons x Angstroem Tr[quadrupol] -14412.513713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002626 eV added-field ion interaction -12.373103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35174E+00 rms(broyden)= 0.35174E+00 rms(prec ) = 0.37021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 12.8960 2.8289 2.8289 2.1163 1.6518 1.6518 1.0652 1.0652 0.8159 0.8159 0.7557 0.6369 0.6369 0.5694 0.5694 0.5420 0.5420 0.4186 0.3896 0.1204 0.3312 0.3051 0.2690 0.2535 0.2369 0.2397 0.2015 0.1927 0.1626 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.27657491 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403479.60115295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98601588 PAW double counting = 61539.39269970 -59915.46437124 entropy T*S EENTRO = 0.00298848 eigenvalues EBANDS = -2339.12463189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66870327 eV energy without entropy = -414.67169175 energy(sigma->0) = -414.66969943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13576 total energy-change (2. order) :-0.1470847E+00 (-0.3415281E-02) number of electron 674.0000010 magnetization 4.6206643 augmentation part 200.0376048 magnetization 4.2961383 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.348028 electrons x Angstroem Tr[quadrupol] -14413.231044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003544 eV added-field ion interaction -10.219848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34779E+00 rms(broyden)= 0.34779E+00 rms(prec ) = 0.37793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 14.9225 2.9652 2.9652 1.9568 1.8936 1.8936 1.2056 1.2056 0.8205 0.8205 0.7932 0.7932 0.7250 0.5528 0.5528 0.5343 0.5343 0.4314 0.4238 0.1204 0.3560 0.3066 0.2717 0.2649 0.2533 0.2369 0.1626 0.2016 0.1927 0.1854 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.42891166 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403482.08608492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79622769 PAW double counting = 61581.88780490 -59958.50978053 entropy T*S EENTRO = 0.00199305 eigenvalues EBANDS = -2338.19803366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81578796 eV energy without entropy = -414.81778101 energy(sigma->0) = -414.81645231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14713 total energy-change (2. order) :-0.5912766E+00 (-0.6241023E-02) number of electron 674.0000010 magnetization 4.3749518 augmentation part 200.0560678 magnetization 3.8190823 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.369976 electrons x Angstroem Tr[quadrupol] -14413.558658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004005 eV added-field ion interaction -8.656608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32511E+00 rms(broyden)= 0.32510E+00 rms(prec ) = 0.38694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 17.3955 2.9953 2.9953 2.0232 2.0232 1.6149 1.1996 1.1996 0.9781 0.9781 0.8220 0.8220 0.5565 0.5565 0.6192 0.5162 0.5162 0.4939 0.4939 0.3776 0.1204 0.3077 0.3077 0.2653 0.2590 0.2373 0.2457 0.2015 0.1927 0.1863 0.1626 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.99169149 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403480.80418701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18813555 PAW double counting = 61637.71704619 -60014.96212861 entropy T*S EENTRO = 0.00235985 eigenvalues EBANDS = -2340.40315589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40706458 eV energy without entropy = -415.40942444 energy(sigma->0) = -415.40785120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13306 total energy-change (2. order) :-0.1787123E+00 (-0.3155538E-02) number of electron 674.0000010 magnetization 1.3350198 augmentation part 200.0865090 magnetization 0.7870198 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.403086 electrons x Angstroem Tr[quadrupol] -14413.485911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004753 eV added-field ion interaction -22.660554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26013E+00 rms(broyden)= 0.26013E+00 rms(prec ) = 0.30678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 20.9574 2.7002 2.7002 2.2831 2.2831 1.4699 1.2024 1.2024 1.0637 1.0637 0.8206 0.8206 0.6113 0.5691 0.5691 0.5487 0.5487 0.5397 0.5397 0.3792 0.3792 0.1204 0.3055 0.3003 0.2702 0.2370 0.2487 0.2465 0.2016 0.1927 0.1866 0.1626 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.98699671 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403478.63048657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87138842 PAW double counting = 61659.31640603 -60037.12453405 entropy T*S EENTRO = 0.00218776 eigenvalues EBANDS = -2327.87090897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58577684 eV energy without entropy = -415.58796460 energy(sigma->0) = -415.58650609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13176 total energy-change (2. order) : 0.5838042E-01 (-0.3040746E-02) number of electron 674.0000010 magnetization 0.9522775 augmentation part 200.1136507 magnetization 1.0207631 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.526289 electrons x Angstroem Tr[quadrupol] -14414.426394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008103 eV added-field ion interaction -35.867697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22314E+00 rms(broyden)= 0.22314E+00 rms(prec ) = 0.25769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 21.9403 2.7134 2.7134 2.3394 2.3394 1.5511 1.3399 1.3399 1.0544 1.0544 0.8181 0.8181 0.6612 0.6612 0.5510 0.5510 0.5992 0.5330 0.5330 0.4051 0.4051 0.1204 0.3348 0.3068 0.2821 0.2684 0.2528 0.2381 0.2381 0.2016 0.1927 0.1866 0.1626 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.77650391 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403489.63217193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80988629 PAW double counting = 61625.14360485 -60003.14096885 entropy T*S EENTRO = 0.00081785 eigenvalues EBANDS = -2303.34824237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52739641 eV energy without entropy = -415.52821426 energy(sigma->0) = -415.52766903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11556 total energy-change (2. order) :-0.2635291E+00 (-0.1107483E-02) number of electron 674.0000010 magnetization 1.3916775 augmentation part 200.1101979 magnetization 1.4856398 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.538533 electrons x Angstroem Tr[quadrupol] -14414.275038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008485 eV added-field ion interaction -38.308966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17758E+00 rms(broyden)= 0.17758E+00 rms(prec ) = 0.20150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.8170 2.7493 2.7493 2.3137 2.3137 1.5592 1.4554 1.4554 1.0609 1.0609 0.8181 0.8181 0.7099 0.7099 0.5505 0.5505 0.5579 0.5233 0.5233 0.4188 0.4188 0.1204 0.3717 0.3073 0.3073 0.2778 0.2745 0.2505 0.2372 0.2388 0.2016 0.1927 0.1866 0.1626 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.33485297 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403484.11680657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47773752 PAW double counting = 61624.83311141 -60002.88909777 entropy T*S EENTRO = 0.00060297 eigenvalues EBANDS = -2306.29449992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79092555 eV energy without entropy = -415.79152852 energy(sigma->0) = -415.79112654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.2668645E+00 (-0.6026974E-03) number of electron 674.0000010 magnetization 0.9507496 augmentation part 200.1058592 magnetization 0.9209437 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.506752 electrons x Angstroem Tr[quadrupol] -14413.843218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007513 eV added-field ion interaction -37.560141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14039E+00 rms(broyden)= 0.14039E+00 rms(prec ) = 0.16073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 22.5287 2.6786 2.6786 2.4069 2.4069 1.5986 1.4552 1.4552 1.1401 1.1401 0.8201 0.8201 0.7936 0.7936 0.5560 0.5560 0.5508 0.5508 0.5325 0.5046 0.5046 0.1204 0.3698 0.3698 0.3080 0.3009 0.2711 0.2603 0.2534 0.2362 0.2362 0.2016 0.1927 0.1866 0.1626 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.08464961 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403475.05656602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16605737 PAW double counting = 61637.84004325 -60015.97390807 entropy T*S EENTRO = -0.00050258 eigenvalues EBANDS = -2315.98073746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05779005 eV energy without entropy = -416.05728747 energy(sigma->0) = -416.05762252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.1075350E+00 (-0.7003472E-03) number of electron 674.0000010 magnetization 0.5712785 augmentation part 200.1103069 magnetization 0.6040877 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.502451 electrons x Angstroem Tr[quadrupol] -14413.746352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007386 eV added-field ion interaction -35.742183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11595E+00 rms(broyden)= 0.11595E+00 rms(prec ) = 0.13206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 22.8036 2.6769 2.6769 2.4063 2.4063 1.8089 1.3594 1.3594 1.2153 1.2153 0.8210 0.8210 0.9229 0.9229 0.5561 0.5561 0.5581 0.5581 0.5530 0.5530 0.5462 0.3889 0.3889 0.1204 0.3217 0.3060 0.2954 0.2678 0.2574 0.2489 0.2370 0.2352 0.2016 0.1927 0.1866 0.1626 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.90273539 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403464.97408807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97929166 PAW double counting = 61645.93504051 -60024.17015803 entropy T*S EENTRO = -0.00102716 eigenvalues EBANDS = -2327.70029323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16532509 eV energy without entropy = -416.16429793 energy(sigma->0) = -416.16498270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.8327698E-01 (-0.7462880E-03) number of electron 674.0000010 magnetization 0.9379391 augmentation part 200.1250048 magnetization 1.0214314 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.486628 electrons x Angstroem Tr[quadrupol] -14413.479175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006928 eV added-field ion interaction -33.164698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10446E+00 rms(broyden)= 0.10446E+00 rms(prec ) = 0.11952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 22.5617 2.9333 2.6905 2.6905 2.1650 2.1650 1.2897 1.2897 1.2152 1.2152 1.1026 1.1026 0.8198 0.8198 0.6291 0.6291 0.5538 0.5538 0.5385 0.5385 0.5481 0.4264 0.3874 0.1204 0.3494 0.3049 0.3008 0.2676 0.2658 0.2510 0.2373 0.2373 0.2016 0.1927 0.1626 0.1866 0.1984 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.48067762 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403450.27374545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81004048 PAW double counting = 61651.03621731 -60029.35128747 entropy T*S EENTRO = -0.00115623 eigenvalues EBANDS = -2344.81252218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24860206 eV energy without entropy = -416.24744583 energy(sigma->0) = -416.24821665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12007 total energy-change (2. order) :-0.8486414E-01 (-0.9783711E-03) number of electron 674.0000010 magnetization 1.7679712 augmentation part 200.1452758 magnetization 1.7413745 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.431517 electrons x Angstroem Tr[quadrupol] -14412.712728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005448 eV added-field ion interaction -26.833796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75761E-01 rms(broyden)= 0.75759E-01 rms(prec ) = 0.86466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 22.1385 3.3833 2.6739 2.6739 2.4126 2.4126 1.3564 1.3564 1.2768 1.1162 1.1162 1.0539 0.8194 0.8194 0.6780 0.6780 0.5533 0.5533 0.5397 0.5397 0.4961 0.4961 0.3830 0.3830 0.1204 0.3115 0.3115 0.2941 0.2691 0.2530 0.2530 0.2367 0.2345 0.2016 0.1927 0.1866 0.1626 0.1675 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.81306028 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403425.28486729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62961965 PAW double counting = 61664.72711350 -60043.14475327 entropy T*S EENTRO = -0.00232027 eigenvalues EBANDS = -2375.93449267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33346621 eV energy without entropy = -416.33114594 energy(sigma->0) = -416.33269278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12545 total energy-change (2. order) :-0.6274861E-01 (-0.1499002E-02) number of electron 674.0000010 magnetization 1.7627580 augmentation part 200.1673007 magnetization 1.5277051 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.335252 electrons x Angstroem Tr[quadrupol] -14411.443501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003288 eV added-field ion interaction -17.846810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72308E-01 rms(broyden)= 0.72304E-01 rms(prec ) = 0.76610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 22.2562 3.7180 2.6741 2.6741 2.6331 2.6331 1.4533 1.4533 1.1209 1.1209 1.1019 1.1019 0.8194 0.8194 0.7334 0.7334 0.5533 0.5533 0.5486 0.5486 0.5546 0.5546 0.4279 0.1204 0.3712 0.3532 0.3121 0.3005 0.2780 0.2698 0.2504 0.2504 0.2364 0.2364 0.2016 0.1927 0.1866 0.1626 0.1674 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.80220566 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403391.62625834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47738623 PAW double counting = 61684.16837821 -60062.68696357 entropy T*S EENTRO = -0.00126033 eigenvalues EBANDS = -2418.39287651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39621482 eV energy without entropy = -416.39495449 energy(sigma->0) = -416.39579471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.1082802E+00 (-0.6671518E-03) number of electron 674.0000010 magnetization 1.2031157 augmentation part 200.1841206 magnetization 0.9273565 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.256598 electrons x Angstroem Tr[quadrupol] -14410.405729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001926 eV added-field ion interaction -11.362952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67276E-01 rms(broyden)= 0.67274E-01 rms(prec ) = 0.71892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 22.5712 4.2933 3.1295 2.6894 2.6894 2.1526 1.5719 1.5719 1.1417 1.1417 1.1707 1.1707 0.8195 0.8195 0.7801 0.7801 0.5537 0.5537 0.5908 0.5908 0.5441 0.5441 0.4498 0.4272 0.4015 0.1204 0.3528 0.3046 0.3046 0.2768 0.2688 0.2521 0.2463 0.2368 0.2352 0.2016 0.1927 0.1866 0.1626 0.1676 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.28742541 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403364.72069964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31945847 PAW double counting = 61689.93652443 -60068.44714236 entropy T*S EENTRO = -0.00073925 eigenvalues EBANDS = -2451.74249594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50449504 eV energy without entropy = -416.50375578 energy(sigma->0) = -416.50424862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11379 total energy-change (2. order) :-0.1192781E+00 (-0.5386114E-03) number of electron 674.0000010 magnetization 0.7825304 augmentation part 200.2016613 magnetization 0.5800508 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.195639 electrons x Angstroem Tr[quadrupol] -14409.500822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001120 eV added-field ion interaction -6.328654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45803E-01 rms(broyden)= 0.45801E-01 rms(prec ) = 0.51285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 22.6922 5.6840 2.9243 2.6944 2.6944 2.1143 2.1143 1.3572 1.2164 1.2164 1.1509 1.1509 0.8194 0.8194 0.8634 0.8634 0.5536 0.5536 0.6315 0.6315 0.5428 0.5428 0.5528 0.4381 0.1204 0.3901 0.3739 0.3325 0.3012 0.3012 0.2703 0.2675 0.2523 0.2436 0.2370 0.2348 0.2016 0.1927 0.1866 0.1626 0.1676 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.32252967 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403341.30978218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15401214 PAW double counting = 61692.22104907 -60070.74450334 entropy T*S EENTRO = -0.00121315 eigenvalues EBANDS = -2480.12903918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62377311 eV energy without entropy = -416.62255996 energy(sigma->0) = -416.62336873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.7859818E-01 (-0.5557455E-03) number of electron 674.0000010 magnetization 0.4773401 augmentation part 200.2164972 magnetization 0.3441695 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.148685 electrons x Angstroem Tr[quadrupol] -14408.538892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000647 eV added-field ion interaction -3.922521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35727E-01 rms(broyden)= 0.35725E-01 rms(prec ) = 0.39000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 23.0642 6.4946 2.7030 2.7030 2.7834 2.3283 2.3283 1.3270 1.3270 1.2046 1.0724 1.0724 1.0537 0.8194 0.8194 0.8445 0.8445 0.5537 0.5537 0.5443 0.5443 0.5724 0.5724 0.5545 0.4432 0.1204 0.3738 0.3738 0.3133 0.3071 0.3005 0.2706 0.2676 0.2523 0.2432 0.2367 0.2355 0.2016 0.1927 0.1866 0.1626 0.1676 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72913568 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403319.44218541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02530923 PAW double counting = 61701.88632184 -60080.51311275 entropy T*S EENTRO = -0.00161585 eigenvalues EBANDS = -2504.24939787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70237129 eV energy without entropy = -416.70075544 energy(sigma->0) = -416.70183267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) :-0.4595281E-01 (-0.2444075E-03) number of electron 674.0000010 magnetization 0.0678852 augmentation part 200.2216514 magnetization 0.0022558 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.126343 electrons x Angstroem Tr[quadrupol] -14407.993607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -2.956150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29292E-01 rms(broyden)= 0.29291E-01 rms(prec ) = 0.32772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 23.4513 7.7107 2.7099 2.7099 2.8705 2.3811 2.3811 1.3821 1.3821 1.3148 1.3148 1.0916 1.0916 0.8194 0.8194 0.8293 0.8293 0.5538 0.5538 0.5942 0.5874 0.5874 0.5437 0.5437 0.4446 0.1204 0.3835 0.3774 0.3496 0.3121 0.3073 0.2946 0.2694 0.2669 0.2521 0.2433 0.2368 0.2352 0.2016 0.1927 0.1866 0.1626 0.1676 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69568611 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403308.04678570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95809244 PAW double counting = 61705.80262593 -60084.45347113 entropy T*S EENTRO = -0.00155321 eigenvalues EBANDS = -2516.56609240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74832410 eV energy without entropy = -416.74677089 energy(sigma->0) = -416.74780636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11670 total energy-change (2. order) :-0.7571509E-01 (-0.3757949E-03) number of electron 674.0000010 magnetization -0.4672064 augmentation part 200.2263068 magnetization -0.4458450 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.095489 electrons x Angstroem Tr[quadrupol] -14407.248210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -2.234236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27895E-01 rms(broyden)= 0.27894E-01 rms(prec ) = 0.30892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 24.0939 5.1012 2.6256 2.6256 2.8296 1.8309 1.8309 1.6470 1.1403 1.1403 1.0138 1.0138 0.8470 0.8470 0.6654 0.6654 0.5437 0.5437 0.6032 0.6032 0.5137 0.4510 0.1233 0.3700 0.3507 0.3278 0.1626 0.1672 0.1669 0.1866 0.1912 0.2010 0.3011 0.2908 0.2725 0.2624 0.2512 0.2353 0.2424 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41780036 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403293.46340533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85089625 PAW double counting = 61710.94056301 -60089.62568979 entropy T*S EENTRO = -0.00159087 eigenvalues EBANDS = -2531.80578666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82403919 eV energy without entropy = -416.82244832 energy(sigma->0) = -416.82350890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) : 0.3450137E-01 (-0.3129298E-03) number of electron 674.0000010 magnetization -0.3278557 augmentation part 200.2109784 magnetization -0.1840388 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.142276 electrons x Angstroem Tr[quadrupol] -14407.783762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction -3.753435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33207E-01 rms(broyden)= 0.33206E-01 rms(prec ) = 0.36015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 24.0003 6.5195 2.6260 2.6260 2.9088 1.9945 1.9945 1.6397 1.2582 1.2582 1.0264 1.0264 0.8288 0.8288 0.7346 0.7346 0.6151 0.6151 0.5429 0.5429 0.5220 0.4505 0.1302 0.3704 0.3704 0.3375 0.1626 0.1673 0.1668 0.1865 0.1912 0.2010 0.3112 0.3036 0.2879 0.2690 0.2353 0.2374 0.2425 0.2522 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89827617 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403307.69605723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92434710 PAW double counting = 61694.64781128 -60073.19130139 entropy T*S EENTRO = -0.00104337 eigenvalues EBANDS = -2516.23474422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78953782 eV energy without entropy = -416.78849445 energy(sigma->0) = -416.78919003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11258 total energy-change (2. order) :-0.6461133E-01 (-0.2193183E-03) number of electron 674.0000010 magnetization -0.1896200 augmentation part 200.1998598 magnetization -0.0826434 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.133100 electrons x Angstroem Tr[quadrupol] -14407.288606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction -3.908476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19748E-01 rms(broyden)= 0.19748E-01 rms(prec ) = 0.20101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 23.8290 7.7663 2.6336 2.6336 2.9779 1.9956 1.9956 1.7338 1.2711 1.2711 1.0268 1.0268 0.7993 0.7993 0.8068 0.8068 0.6162 0.6162 0.5491 0.5491 0.5564 0.4949 0.4577 0.1312 0.3785 0.3681 0.3341 0.1626 0.1673 0.1669 0.1865 0.1912 0.2010 0.3121 0.2892 0.2981 0.2691 0.2360 0.2368 0.2426 0.2454 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74330928 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403301.41078813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86444655 PAW double counting = 61697.66587886 -60076.17712798 entropy T*S EENTRO = -0.00129305 eigenvalues EBANDS = -2522.40174853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85414915 eV energy without entropy = -416.85285610 energy(sigma->0) = -416.85371813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.3031013E-01 (-0.5808239E-04) number of electron 674.0000010 magnetization -0.1130618 augmentation part 200.1969577 magnetization -0.0462901 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.133796 electrons x Angstroem Tr[quadrupol] -14407.145153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction -3.928914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13972E-01 rms(broyden)= 0.13972E-01 rms(prec ) = 0.15336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 23.8101 8.3865 3.0162 2.6340 2.6340 1.9954 1.9954 1.7830 1.2721 1.2721 1.0450 1.0450 0.8883 0.8389 0.8389 0.7459 0.6071 0.6071 0.5478 0.5478 0.5300 0.5097 0.5097 0.4562 0.3722 0.3722 0.1308 0.3267 0.3020 0.3020 0.1626 0.1673 0.1669 0.1865 0.1912 0.2010 0.2841 0.2691 0.2512 0.2361 0.2369 0.2481 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72286587 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403299.92950235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83717912 PAW double counting = 61696.91117706 -60075.41041269 entropy T*S EENTRO = -0.00145816 eigenvalues EBANDS = -2523.87748198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88445928 eV energy without entropy = -416.88300112 energy(sigma->0) = -416.88397323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.3009043E-01 (-0.3147268E-04) number of electron 674.0000010 magnetization -0.0709960 augmentation part 200.1972729 magnetization -0.0321478 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.136729 electrons x Angstroem Tr[quadrupol] -14407.066524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000547 eV added-field ion interaction -4.015038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10895E-01 rms(broyden)= 0.10895E-01 rms(prec ) = 0.12769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 23.8222 9.2094 3.0657 2.6479 2.6479 1.9895 1.9895 1.8778 1.3229 1.2661 1.2661 1.0252 1.0252 0.9385 0.8640 0.8640 0.6663 0.6663 0.6230 0.6230 0.5354 0.5354 0.5135 0.4542 0.1317 0.3778 0.3725 0.3357 0.3180 0.1626 0.1673 0.1669 0.1865 0.1913 0.2010 0.3032 0.2883 0.2883 0.2685 0.2512 0.2362 0.2369 0.2443 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63671881 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403299.27815320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80792059 PAW double counting = 61695.48180866 -60073.98076489 entropy T*S EENTRO = -0.00154386 eigenvalues EBANDS = -2524.44370966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91454971 eV energy without entropy = -416.91300585 energy(sigma->0) = -416.91403509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) :-0.3917348E-01 (-0.3515678E-04) number of electron 674.0000010 magnetization -0.0251671 augmentation part 200.1975447 magnetization -0.0029078 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.142676 electrons x Angstroem Tr[quadrupol] -14406.995843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -4.615372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83607E-02 rms(broyden)= 0.83603E-02 rms(prec ) = 0.93014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 14.9775 6.3421 2.1637 2.1637 2.5089 2.0920 1.6627 1.6627 1.2797 0.8988 0.8988 0.9799 0.9799 0.7759 0.7759 0.7479 0.5389 0.5389 0.5607 0.4656 0.4054 0.4054 0.3548 0.3548 0.3272 0.1650 0.1650 0.1659 0.1676 0.1868 0.1984 0.2084 0.3054 0.2971 0.2815 0.2681 0.2431 0.2440 0.2483 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03633648 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403299.42006679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77070825 PAW double counting = 61695.60297286 -60074.12118931 entropy T*S EENTRO = -0.00156750 eigenvalues EBANDS = -2523.68409104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95372319 eV energy without entropy = -416.95215569 energy(sigma->0) = -416.95320069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.9843113E-02 (-0.1447516E-04) number of electron 674.0000010 magnetization 0.0052334 augmentation part 200.1975790 magnetization 0.0170814 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.144024 electrons x Angstroem Tr[quadrupol] -14406.941566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000607 eV added-field ion interaction -5.088675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51149E-02 rms(broyden)= 0.51146E-02 rms(prec ) = 0.57586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 15.1044 6.6795 2.1949 2.1949 2.5556 2.4020 1.9407 1.5846 1.2758 0.9241 0.9241 1.0391 1.0391 0.7557 0.7557 0.6824 0.6824 0.5455 0.5455 0.5520 0.4045 0.4045 0.3629 0.3629 0.1652 0.1652 0.1658 0.1675 0.1868 0.1984 0.2084 0.3304 0.3240 0.3032 0.2957 0.2426 0.2472 0.2472 0.2451 0.2730 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56302163 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403299.62794522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76562982 PAW double counting = 61696.23420490 -60074.76077216 entropy T*S EENTRO = -0.00157091 eigenvalues EBANDS = -2522.99930821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96356630 eV energy without entropy = -416.96199539 energy(sigma->0) = -416.96304267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9777 total energy-change (2. order) :-0.8706411E-02 (-0.1232522E-04) number of electron 674.0000010 magnetization -0.0073293 augmentation part 200.1974523 magnetization -0.0045718 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.149347 electrons x Angstroem Tr[quadrupol] -14406.943892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction -5.276747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47352E-02 rms(broyden)= 0.47348E-02 rms(prec ) = 0.62314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 15.4176 6.7731 2.1995 2.1995 2.8245 2.5332 1.9538 1.4604 1.3676 1.1595 0.9285 0.9285 1.0285 0.7690 0.7690 0.7299 0.7299 0.5453 0.5453 0.5628 0.5179 0.4017 0.4017 0.3595 0.3595 0.1595 0.1595 0.1674 0.1665 0.1868 0.1984 0.2080 0.3250 0.3094 0.2969 0.2969 0.2694 0.2653 0.2471 0.2452 0.2452 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37490405 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403300.24293149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75964502 PAW double counting = 61695.88914352 -60074.41835063 entropy T*S EENTRO = -0.00157958 eigenvalues EBANDS = -2522.19627746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97227271 eV energy without entropy = -416.97069313 energy(sigma->0) = -416.97174619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8541 total energy-change (2. order) :-0.3277919E-02 (-0.5537125E-05) number of electron 674.0000010 magnetization -0.0232271 augmentation part 200.1976993 magnetization -0.0185681 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.153443 electrons x Angstroem Tr[quadrupol] -14406.950018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction -5.879296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32025E-02 rms(broyden)= 0.32022E-02 rms(prec ) = 0.41172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2335 15.5508 6.9324 3.1005 2.2005 2.2005 2.5087 2.0223 1.5403 1.5403 1.3135 0.9268 0.9268 1.0289 0.8165 0.8165 0.7448 0.7448 0.5433 0.5433 0.6324 0.5486 0.4059 0.4059 0.3811 0.3568 0.3426 0.1589 0.1589 0.1674 0.1664 0.1867 0.1983 0.2081 0.3270 0.3038 0.2969 0.2889 0.2688 0.2601 0.2387 0.2432 0.2481 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.77231888 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403301.01203120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75813416 PAW double counting = 61695.41692658 -60073.94759595 entropy T*S EENTRO = -0.00155021 eigenvalues EBANDS = -2520.82492674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97555063 eV energy without entropy = -416.97400042 energy(sigma->0) = -416.97503390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8276 total energy-change (2. order) :-0.2107644E-02 (-0.5367991E-05) number of electron 674.0000010 magnetization -0.0284929 augmentation part 200.1973930 magnetization -0.0212960 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.157453 electrons x Angstroem Tr[quadrupol] -14406.967044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000725 eV added-field ion interaction -6.502731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20605E-02 rms(broyden)= 0.20601E-02 rms(prec ) = 0.23356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 15.5781 7.6330 3.3089 2.2016 2.2016 2.4506 2.0006 1.8486 1.4967 1.4967 0.9479 0.9479 0.9446 0.8263 0.8263 0.8177 0.7631 0.5433 0.5433 0.6479 0.5553 0.5553 0.4086 0.4086 0.1404 0.3678 0.3678 0.1619 0.1673 0.1665 0.1866 0.1981 0.2085 0.3278 0.3278 0.3038 0.2966 0.2815 0.2686 0.2389 0.2432 0.2497 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.14884717 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403302.04982963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75921323 PAW double counting = 61694.66464442 -60073.19086767 entropy T*S EENTRO = -0.00156494 eigenvalues EBANDS = -2519.17127471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97765828 eV energy without entropy = -416.97609334 energy(sigma->0) = -416.97713663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7837 total energy-change (2. order) :-0.1166555E-02 (-0.3290960E-05) number of electron 674.0000010 magnetization -0.0159745 augmentation part 200.1970341 magnetization -0.0086244 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.160582 electrons x Angstroem Tr[quadrupol] -14406.871717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000754 eV added-field ion interaction -9.027539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18938E-02 rms(broyden)= 0.18935E-02 rms(prec ) = 0.21430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 13.8231 6.7345 3.3964 1.9060 1.9060 2.5023 2.0288 2.0288 1.5513 0.9530 0.9530 0.9449 0.8496 0.8496 0.6197 0.6197 0.6351 0.6351 0.5335 0.4648 0.1209 0.4107 0.4107 0.3643 0.3550 0.1622 0.1669 0.1667 0.1867 0.2069 0.3231 0.3186 0.3004 0.2797 0.2686 0.2569 0.2498 0.2389 0.2433 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.62401010 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403302.76233558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76019847 PAW double counting = 61694.27522507 -60072.79812691 entropy T*S EENTRO = -0.00157852 eigenvalues EBANDS = -2515.93939132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97882483 eV energy without entropy = -416.97724631 energy(sigma->0) = -416.97829866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7359 total energy-change (2. order) :-0.9482901E-03 (-0.2342510E-05) number of electron 674.0000010 magnetization -0.0033602 augmentation part 200.1970915 magnetization 0.0006415 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.162961 electrons x Angstroem Tr[quadrupol] -14406.865155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction -9.647489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12133E-02 rms(broyden)= 0.12129E-02 rms(prec ) = 0.13641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 13.8337 7.4476 3.4211 2.4732 2.4732 1.9071 1.9071 1.9574 1.5253 0.9835 0.9835 0.9443 0.8436 0.8436 0.6433 0.6433 0.6418 0.6418 0.6057 0.5255 0.1157 0.4314 0.3988 0.3893 0.3706 0.1621 0.1670 0.1667 0.1867 0.2059 0.3371 0.3219 0.3117 0.3003 0.2768 0.2683 0.2569 0.2473 0.2401 0.2401 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00403720 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403303.30477982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76052589 PAW double counting = 61694.20590845 -60072.72819875 entropy T*S EENTRO = -0.00157229 eigenvalues EBANDS = -2514.77886765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97977312 eV energy without entropy = -416.97820084 energy(sigma->0) = -416.97924903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6793 total energy-change (2. order) :-0.4632037E-03 (-0.1042766E-05) number of electron 674.0000010 magnetization 0.0051765 augmentation part 200.1970489 magnetization 0.0061738 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.164252 electrons x Angstroem Tr[quadrupol] -14406.879049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000789 eV added-field ion interaction -9.723923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81982E-03 rms(broyden)= 0.81917E-03 rms(prec ) = 0.10539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 13.8274 7.6765 3.5216 2.6022 2.6022 1.8493 1.8493 1.9554 1.5250 0.9920 0.9920 1.0181 1.0181 0.7668 0.7668 0.7720 0.6348 0.6348 0.6405 0.5262 0.4492 0.4188 0.4188 0.1273 0.3651 0.3540 0.1622 0.1670 0.1667 0.1868 0.2045 0.3241 0.3220 0.3003 0.2380 0.2380 0.2568 0.2436 0.2470 0.2804 0.2673 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.92759094 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403303.70002541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76091583 PAW double counting = 61694.12074211 -60072.64164031 entropy T*S EENTRO = -0.00158407 eigenvalues EBANDS = -2514.30940927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98023633 eV energy without entropy = -416.97865226 energy(sigma->0) = -416.97970830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6309 total energy-change (2. order) :-0.4669590E-03 (-0.8075934E-06) number of electron 674.0000010 magnetization 0.0094391 augmentation part 200.1972472 magnetization 0.0084187 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.165787 electrons x Angstroem Tr[quadrupol] -14406.901331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000804 eV added-field ion interaction -9.814820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44968E-03 rms(broyden)= 0.44853E-03 rms(prec ) = 0.52082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 13.8032 8.2561 3.5665 2.8047 2.5732 1.8160 1.8160 1.9585 1.5577 0.9885 0.9885 1.1081 1.1081 0.9734 0.7839 0.7839 0.6239 0.6239 0.6322 0.5452 0.5452 0.5180 0.1164 0.4099 0.4099 0.3693 0.3482 0.1622 0.1671 0.1667 0.1868 0.2042 0.3223 0.3130 0.3001 0.2789 0.2320 0.2704 0.2634 0.2567 0.2383 0.2429 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.83667956 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403304.21253792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76105445 PAW double counting = 61694.09804892 -60072.61921457 entropy T*S EENTRO = -0.00157796 eigenvalues EBANDS = -2513.70632961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98070328 eV energy without entropy = -416.97912532 energy(sigma->0) = -416.98017730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4952 total energy-change (2. order) :-0.2212350E-03 (-0.3119334E-06) number of electron 674.0000010 magnetization 0.0084709 augmentation part 200.1971374 magnetization 0.0064513 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.166737 electrons x Angstroem Tr[quadrupol] -14406.914955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000813 eV added-field ion interaction -9.871021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52201E-03 rms(broyden)= 0.52105E-03 rms(prec ) = 0.57780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 13.8889 8.2638 3.6935 2.9397 2.5765 1.9021 1.9021 1.9582 1.6776 1.4109 0.9729 0.9729 1.0262 1.0262 0.8162 0.8162 0.6262 0.6262 0.6033 0.5959 0.5959 0.4994 0.1178 0.4199 0.4199 0.3770 0.3770 0.1621 0.1667 0.1672 0.1868 0.3401 0.2053 0.3218 0.3107 0.3000 0.2287 0.2787 0.2691 0.2620 0.2567 0.2383 0.2433 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.78046882 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403304.55514177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76155461 PAW double counting = 61694.15576688 -60072.67704082 entropy T*S EENTRO = -0.00157820 eigenvalues EBANDS = -2513.30812790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98092452 eV energy without entropy = -416.97934632 energy(sigma->0) = -416.98039845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4444 total energy-change (2. order) :-0.1645999E-03 (-0.2230511E-06) number of electron 674.0000010 magnetization 0.0016607 augmentation part 200.1970800 magnetization -0.0003437 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.167594 electrons x Angstroem Tr[quadrupol] -14406.928547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000822 eV added-field ion interaction -9.921788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50201E-03 rms(broyden)= 0.50102E-03 rms(prec ) = 0.60307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 11.1989 4.5043 2.3828 2.3828 2.7854 2.7854 2.4509 1.8070 1.8070 1.2028 0.8633 0.8633 0.9865 0.8214 0.7398 0.7398 0.6526 0.5671 0.5671 0.5727 0.4990 0.1086 0.4178 0.1665 0.1665 0.1668 0.1874 0.3827 0.3648 0.3549 0.3265 0.3078 0.2972 0.2268 0.2367 0.2427 0.2499 0.2573 0.2777 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.72969356 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403304.87681666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76193479 PAW double counting = 61694.13899455 -60072.66021137 entropy T*S EENTRO = -0.00157885 eigenvalues EBANDS = -2512.93627899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98108912 eV energy without entropy = -416.97951027 energy(sigma->0) = -416.98056284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4067 total energy-change (2. order) :-0.1008976E-03 (-0.1541831E-06) number of electron 674.0000010 magnetization -0.0003142 augmentation part 200.1970820 magnetization -0.0008187 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.168319 electrons x Angstroem Tr[quadrupol] -14406.913302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000829 eV added-field ion interaction -10.466910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38811E-03 rms(broyden)= 0.38684E-03 rms(prec ) = 0.53235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 11.2007 4.8486 2.5201 2.5201 2.9446 2.9446 2.4072 1.8614 1.8614 1.1430 1.0478 0.8934 0.8934 0.8285 0.7310 0.7310 0.6522 0.5767 0.5767 0.5675 0.5015 0.1104 0.4559 0.3769 0.3736 0.3736 0.1665 0.1665 0.1668 0.1874 0.3272 0.3084 0.2974 0.2279 0.2351 0.2422 0.2497 0.2573 0.2832 0.2701 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18456443 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403305.09477884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76204252 PAW double counting = 61694.08845296 -60072.60987001 entropy T*S EENTRO = -0.00157825 eigenvalues EBANDS = -2512.17319668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98119002 eV energy without entropy = -416.97961177 energy(sigma->0) = -416.98066393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3334582E-04 (-0.7031054E-07) number of electron 674.0000010 magnetization -0.0029223 augmentation part 200.1970930 magnetization -0.0028992 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.168704 electrons x Angstroem Tr[quadrupol] -14406.920671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000833 eV added-field ion interaction -10.490842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23780E-03 rms(broyden)= 0.23571E-03 rms(prec ) = 0.30229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 11.4492 4.8648 3.0202 3.0202 2.4797 2.4797 2.4499 1.8888 1.8888 1.1720 0.9315 0.9315 0.9494 0.9494 0.7490 0.6685 0.6685 0.6155 0.6155 0.5974 0.5076 0.5076 0.1041 0.3911 0.3911 0.3662 0.3662 0.1673 0.1673 0.1668 0.1879 0.1981 0.3267 0.3074 0.2974 0.2298 0.2378 0.2778 0.2448 0.2507 0.2574 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.16062870 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403305.25263527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76220203 PAW double counting = 61694.08702690 -60072.60884613 entropy T*S EENTRO = -0.00157905 eigenvalues EBANDS = -2511.99119439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98122336 eV energy without entropy = -416.97964432 energy(sigma->0) = -416.98069701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4045 total energy-change (2. order) :-0.2571013E-04 (-0.9436972E-07) number of electron 674.0000010 magnetization -0.0030248 augmentation part 200.1971308 magnetization -0.0024672 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.167558 electrons x Angstroem Tr[quadrupol] -14407.254612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000821 eV added-field ion interaction -3.920475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10566E-02 rms(broyden)= 0.10561E-02 rms(prec ) = 0.15438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 11.4507 4.8627 2.5470 2.5470 3.0069 3.0069 2.7444 1.8940 1.8940 1.3264 1.0083 1.0083 0.9101 0.9101 0.7190 0.7190 0.7423 0.6211 0.5449 0.5449 0.0256 0.5457 0.5167 0.4878 0.3798 0.3798 0.3621 0.3621 0.1677 0.1677 0.1668 0.1780 0.1870 0.3249 0.3038 0.2952 0.2779 0.2703 0.2295 0.2378 0.2577 0.2450 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73100682 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403305.32307979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76218600 PAW double counting = 61694.06083502 -60072.58270379 entropy T*S EENTRO = -0.00157519 eigenvalues EBANDS = -2518.49109200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98124907 eV energy without entropy = -416.97967388 energy(sigma->0) = -416.98072401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2690 total energy-change (2. order) :-0.6305687E-05 (-0.1687409E-07) number of electron 674.0000010 magnetization -0.0030248 augmentation part 200.1971308 magnetization -0.0024672 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.167246 electrons x Angstroem Tr[quadrupol] -14407.407367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000818 eV added-field ion interaction -0.919182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73230361 Ewald energy TEWEN = 353378.91254054 -Hartree energ DENC = -403305.32871387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76214309 PAW double counting = 61694.04323396 -60072.56496805 entropy T*S EENTRO = -0.00157547 eigenvalues EBANDS = -2521.48685250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98125538 eV energy without entropy = -416.97967991 energy(sigma->0) = -416.98073022 -------------------------------------------------------------------------------------------------------- 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 -73.8363 2 -73.8279 3 -73.8285 4 -73.8369 5 -73.8372 6 -73.8380 7 -73.8336 8 -73.8432 9 -73.8455 10 -73.8262 11 -73.8374 12 -73.8254 13 -73.8410 14 -73.8338 15 -73.8402 16 -73.8307 17 -74.3491 18 -74.3624 19 -74.3480 20 -74.3502 21 -74.3464 22 -74.3612 23 -74.3489 24 -74.3688 25 -74.3533 26 -74.3494 27 -74.3531 28 -74.3489 29 -74.3593 30 -74.3554 31 -74.3565 32 -74.3623 33 -74.3842 34 -74.3512 35 -74.3750 36 -74.3565 37 -74.3471 38 -74.3392 39 -74.3501 40 -74.3504 41 -74.3581 42 -74.3535 43 -74.3573 44 -74.3527 45 -74.3400 46 -74.3516 47 -74.3751 48 -74.3408 49 -73.8650 50 -73.8169 51 -73.8662 52 -73.8310 53 -73.8938 54 -73.8089 55 -73.8463 56 -73.8367 57 -73.8340 58 -73.8351 59 -73.8345 60 -73.8379 61 -73.8497 62 -73.8864 63 -73.8243 64 -73.8422 65 -40.1668 66 -39.9824 67 -39.6294 68 -40.0587 69 -76.9716 70 -76.3326 71 -76.3780 72 -76.3241 73 -94.8678 E-fermi : -0.1845 XC(G=0): -5.1578 alpha+bet : -5.3852 Fermi energy: -0.1845073318 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4278 1.00000 2 -21.2724 1.00000 3 -20.8315 1.00000 4 -20.6620 1.00000 5 -10.6621 1.00000 6 -9.8482 1.00000 7 -9.7597 1.00000 8 -8.6161 1.00000 9 -8.4229 1.00000 10 -7.9545 1.00000 11 -7.9512 1.00000 12 -7.9496 1.00000 13 -7.9463 1.00000 14 -7.9427 1.00000 15 -7.9385 1.00000 16 -7.3180 1.00000 17 -7.2633 1.00000 18 -7.0229 1.00000 19 -7.0192 1.00000 20 -7.0153 1.00000 21 -6.8992 1.00000 22 -6.8787 1.00000 23 -6.8745 1.00000 24 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72135 E6 (eV) : -19.9452 E8 (eV) : -17.7762 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388924.81776388343.83110************ -408.03990 -166.71693 50.48930 Hartree399177.95632398700.19414************ -271.98192 -165.28000 59.81606 E(xc) -2991.01068 -2991.28531 -3010.17292 -0.51046 -0.08328 -0.04734 Local ************************806283.28245 657.23995 326.57275 -113.34384 n-local 307.43095 306.64441 242.54957 0.29096 1.92784 0.22991 augment 3336.22796 3336.52140 3451.05100 0.66473 -0.32433 -0.38056 Kinetic 9860.75982 9853.68207 10173.35125 21.78755 3.04403 1.90096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69431 -39.63344 -26.71278 0.02249 0.02274 -0.01951 ------------------------------------------------------------------------------------- Total -66.23027 -66.52641 3.88852 -0.52659 -0.83718 -1.35502 in kB -34.31106 -34.46447 2.01447 -0.27280 -0.43371 -0.70198 external pressure = -22.25 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length 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-.462E+01 -.218E-03 -.602E-04 -.121E-01 ----------------------------------------------------------------------------------------------- -.767E+02 -.482E+02 -.208E+02 -.199E-12 0.142E-12 0.432E-11 0.767E+02 0.482E+02 0.178E+02 -.167E-02 0.218E-03 0.298E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00210 6.36582 0.01906 0.001001 -0.001649 -0.010053 9.61875 8.76636 0.01638 0.000885 -0.001754 -0.004945 8.23227 6.36664 0.01744 0.001472 -0.000212 -0.008609 6.84442 8.76686 0.02528 0.000172 -0.002717 -0.007579 12.38749 3.96443 0.02013 0.002590 -0.001002 -0.009420 11.00380 1.56220 0.03056 0.000722 -0.000637 -0.000905 9.61780 3.96418 0.02092 0.001616 -0.001584 -0.010380 2.68862 1.56554 0.02147 0.001771 0.000607 -0.003343 15.16032 8.76618 0.03068 0.002373 -0.000939 -0.006488 13.77222 6.36737 0.01620 0.002311 -0.001657 -0.004486 12.38746 8.76574 0.02312 0.002891 -0.001894 -0.002070 5.45906 6.36632 0.01522 0.002650 0.001355 -0.008619 8.23102 1.56247 0.02613 0.001912 -0.001645 -0.005318 6.84658 3.96360 0.01909 0.001754 -0.001192 -0.015098 5.46005 1.56302 0.02505 0.000510 -0.001352 -0.006897 4.07337 3.96411 0.01488 -0.000005 -0.000416 -0.010909 12.38802 7.16094 2.31688 0.002832 0.000058 -0.005675 11.00395 4.75755 2.31493 0.003349 0.000953 -0.015037 9.61875 7.16381 2.31268 0.005371 -0.001849 -0.017355 13.77430 4.76026 2.30736 0.004154 -0.000744 -0.007857 11.00378 9.56103 2.32288 0.003224 0.004204 -0.007717 4.07741 2.36211 2.31811 0.004541 0.003651 0.001129 8.23433 9.56591 2.31322 -0.002086 0.008909 -0.015821 12.39260 2.35889 2.32245 -0.001541 -0.000045 -0.007350 8.23169 4.76021 2.30986 -0.002139 -0.001894 -0.020891 6.84379 7.16108 2.31253 -0.001718 -0.003959 -0.017000 5.45864 4.75937 2.30541 -0.004239 -0.001926 -0.018517 15.16024 7.15913 2.31603 -0.000461 0.000048 -0.006854 9.61862 2.35644 2.32108 -0.002643 0.001696 -0.006993 13.77371 9.56061 2.32590 0.000818 0.000158 -0.004750 6.84611 2.35940 2.32042 -0.001437 -0.000800 -0.014438 16.54718 9.55542 2.33365 -0.002012 0.004225 -0.007765 5.46090 3.15245 4.57076 -0.006644 -0.008170 -0.024809 4.06898 5.55344 4.55346 -0.008674 -0.000167 -0.011704 2.68447 3.15286 4.57392 -0.004100 -0.002172 -0.016954 12.38438 5.55120 4.56712 0.002701 0.002397 -0.011672 6.84651 0.75655 4.58565 -0.002788 -0.006055 -0.012192 11.00243 7.95763 4.57885 0.003606 0.000550 -0.011731 4.07302 0.75857 4.58072 0.003063 0.006865 -0.012053 13.77379 7.96194 4.57611 0.001701 0.003092 -0.006468 9.62238 5.55296 4.56138 0.007271 0.008193 -0.054551 8.23841 3.15175 4.56854 -0.003211 -0.010081 -0.044320 6.84495 5.55471 4.55247 -0.009468 0.013918 -0.045300 11.00561 3.14687 4.57664 0.019606 -0.013333 -0.041659 8.23115 7.97390 4.55714 -0.001572 0.027909 -0.051017 1.30026 0.75521 4.58473 -0.004034 0.007171 -0.008041 5.45948 7.95150 4.58779 -0.001303 0.006823 -0.016836 9.61814 0.75291 4.58934 0.002289 0.001295 -0.012048 6.84379 3.93801 6.83219 -0.024351 -0.009023 -0.093395 5.45627 1.54433 6.88330 -0.008087 -0.020984 -0.006411 4.05420 3.93989 6.83907 -0.023193 -0.005148 -0.010884 8.23125 1.54837 6.88600 0.003795 -0.006838 -0.022278 5.45438 6.35089 6.84265 -0.016556 0.017420 -0.015097 15.15397 8.75414 6.89053 -0.003284 0.004244 -0.010014 13.75378 6.35942 6.84136 -0.007164 -0.000968 -0.002273 12.38447 8.75610 6.88473 -0.003405 -0.002176 -0.008866 2.68034 1.54560 6.88279 -0.000114 -0.000636 -0.012166 12.37885 3.95029 6.87537 0.018047 0.001119 -0.008793 10.99887 1.54891 6.88945 0.008813 -0.006402 -0.013435 9.62809 3.94597 6.85697 0.026787 0.004354 -0.078070 9.61628 8.75732 6.87790 0.008625 0.020101 -0.012857 8.24633 6.38091 6.80342 0.037492 0.046589 -0.097399 6.84635 8.75675 6.88258 -0.004744 0.015569 -0.012454 11.00071 6.35386 6.87413 0.010251 0.006161 -0.008555 8.23258 4.02671 9.47913 -0.364276 0.756772 -0.905402 8.22985 5.46241 8.70243 0.128975 -0.016511 -0.008544 5.55303 4.87902 9.58246 -0.138484 0.086318 -0.005353 4.70243 6.18252 9.56968 -0.111159 -0.127845 0.037390 7.70624 4.87814 9.32651 0.396090 -0.610488 0.286483 4.71578 5.26406 9.23150 0.256286 0.184665 0.240561 8.48220 3.22171 11.04862 0.620008 -0.336599 0.451781 6.40977 4.40996 11.53419 0.030511 0.260718 0.694383 7.86585 4.44561 11.55116 -0.869941 -0.294645 0.291012 ----------------------------------------------------------------------------------- total drift: -0.000410 -0.000000 0.010407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7026014985 eV energy without entropy= -454.7010260317 energy(sigma->0) = -454.70207634 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 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 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.366 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.194 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.199 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.274 7.202 7.842 46 0.365 0.274 7.197 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.368 0.215 7.218 7.802 50 0.375 0.213 7.205 7.793 51 0.367 0.213 7.210 7.790 52 0.375 0.214 7.203 7.793 53 0.364 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.792 60 0.377 0.217 7.213 7.807 61 0.376 0.216 7.201 7.793 62 0.386 0.229 7.223 7.838 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.122 0.651 0.350 2.123 66 1.154 0.679 0.338 2.171 67 1.151 0.632 0.345 2.128 68 1.173 0.622 0.348 2.144 69 0.150 0.637 0.000 0.786 70 0.148 0.638 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.154 0.625 0.000 0.779 73 0.523 0.693 0.107 1.323 -------------------------------------------------- tot 29.42 21.43 462.36 513.22 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): 6038.573 User time (sec): 4845.498 System time (sec): 1193.075 Elapsed time (sec): 6051.659 Maximum memory used (kb): 216484. Average memory used (kb): N/A Minor page faults: 213654 Major page faults: 0 Voluntary context switches: 2613