vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 03:03:45 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 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 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 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 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.78 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.541 0.401 0.331- 69 1.20 71 1.31 66 1.80 73 1.91 66 0.464 0.567 0.303- 69 0.99 65 1.80 62 2.19 67 0.245 0.510 0.331- 70 0.98 68 1.55 68 0.100 0.645 0.330- 70 0.97 67 1.55 69 0.441 0.514 0.325- 66 0.99 65 1.20 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.341 0.371- 65 1.31 72 0.348 0.458 0.398- 73 0.470 0.472 0.391- 65 1.91 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660869820 0.662962540 0.000626190 0.411075550 0.913018270 0.000552440 0.410996240 0.663077620 0.000583380 0.160837680 0.913046450 0.000871010 0.910860510 0.412890740 0.000673940 0.911147990 0.162716000 0.001043110 0.661066360 0.412868830 0.000697370 0.160998730 0.163031540 0.000673420 0.910939260 0.912992330 0.001067740 0.910667700 0.663138600 0.000551630 0.660846130 0.912958770 0.000803270 0.160896900 0.663050420 0.000507740 0.661051400 0.162744690 0.000883730 0.411151190 0.412816480 0.000628790 0.411085590 0.162770860 0.000809360 0.160979310 0.412858640 0.000464120 0.744458360 0.745793990 0.079715580 0.744719670 0.495484900 0.079672350 0.494475520 0.746128680 0.079565550 0.994525390 0.495760550 0.079383550 0.494572420 0.995791570 0.079928390 0.244694660 0.245915930 0.079702640 0.244523100 0.996271970 0.079604120 0.994959300 0.245568830 0.079875210 0.494514540 0.495784000 0.079502360 0.244365900 0.745787750 0.079611130 0.244456510 0.495683590 0.079312320 0.994635470 0.745596210 0.079731580 0.744873690 0.245394900 0.079876090 0.744488020 0.995713740 0.080047800 0.494600000 0.245665020 0.079800390 0.994935940 0.995107010 0.080330360 0.328318080 0.328202590 0.157174230 0.077812860 0.578326930 0.156734790 0.077804710 0.328286500 0.157314370 0.827902290 0.578122370 0.157152840 0.578150800 0.078748890 0.157783000 0.578031510 0.828675760 0.157560260 0.327854540 0.078915220 0.157602460 0.827729850 0.829170690 0.157501000 0.578576430 0.578322230 0.157037000 0.579014010 0.328208110 0.157218000 0.327970340 0.578567920 0.156773780 0.828585400 0.327810990 0.157539490 0.327367310 0.830062490 0.156943720 0.077913680 0.078544950 0.157760850 0.078430480 0.827876240 0.158019940 0.828333640 0.078345720 0.157935360 0.412471740 0.409858910 0.235174910 0.411757130 0.160719750 0.236835850 0.160632280 0.409862740 0.235270600 0.661763310 0.161222950 0.237018680 0.161348410 0.660841890 0.235879360 0.910890160 0.911690630 0.237134920 0.909293180 0.662158860 0.235444980 0.661009000 0.911855500 0.236914150 0.161269520 0.160801690 0.236821750 0.910780850 0.411296230 0.236583500 0.911314880 0.161326760 0.237057920 0.662193440 0.411117980 0.236542270 0.411319150 0.911944290 0.236667180 0.412014070 0.663125270 0.234961720 0.161545250 0.911843190 0.236846840 0.661353390 0.661651140 0.236590970 0.540840500 0.400905710 0.331403600 0.463536890 0.567252600 0.303191700 0.244930820 0.509648520 0.330638780 0.100463090 0.645164860 0.330417280 0.440734090 0.514349530 0.325424470 0.151289650 0.551856510 0.317505130 0.596439550 0.341319320 0.370838080 0.347868640 0.457746970 0.398057370 0.470040340 0.472178630 0.391411570 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66086982 0.66296254 0.00062619 0.41107555 0.91301827 0.00055244 0.41099624 0.66307762 0.00058338 0.16083768 0.91304645 0.00087101 0.91086051 0.41289074 0.00067394 0.91114799 0.16271600 0.00104311 0.66106636 0.41286883 0.00069737 0.16099873 0.16303154 0.00067342 0.91093926 0.91299233 0.00106774 0.91066770 0.66313860 0.00055163 0.66084613 0.91295877 0.00080327 0.16089690 0.66305042 0.00050774 0.66105140 0.16274469 0.00088373 0.41115119 0.41281648 0.00062879 0.41108559 0.16277086 0.00080936 0.16097931 0.41285864 0.00046412 0.74445836 0.74579399 0.07971558 0.74471967 0.49548490 0.07967235 0.49447552 0.74612868 0.07956555 0.99452539 0.49576055 0.07938355 0.49457242 0.99579157 0.07992839 0.24469466 0.24591593 0.07970264 0.24452310 0.99627197 0.07960412 0.99495930 0.24556883 0.07987521 0.49451454 0.49578400 0.07950236 0.24436590 0.74578775 0.07961113 0.24445651 0.49568359 0.07931232 0.99463547 0.74559621 0.07973158 0.74487369 0.24539490 0.07987609 0.74448802 0.99571374 0.08004780 0.49460000 0.24566502 0.07980039 0.99493594 0.99510701 0.08033036 0.32831808 0.32820259 0.15717423 0.07781286 0.57832693 0.15673479 0.07780471 0.32828650 0.15731437 0.82790229 0.57812237 0.15715284 0.57815080 0.07874889 0.15778300 0.57803151 0.82867576 0.15756026 0.32785454 0.07891522 0.15760246 0.82772985 0.82917069 0.15750100 0.57857643 0.57832223 0.15703700 0.57901401 0.32820811 0.15721800 0.32797034 0.57856792 0.15677378 0.82858540 0.32781099 0.15753949 0.32736731 0.83006249 0.15694372 0.07791368 0.07854495 0.15776085 0.07843048 0.82787624 0.15801994 0.82833364 0.07834572 0.15793536 0.41247174 0.40985891 0.23517491 0.41175713 0.16071975 0.23683585 0.16063228 0.40986274 0.23527060 0.66176331 0.16122295 0.23701868 0.16134841 0.66084189 0.23587936 0.91089016 0.91169063 0.23713492 0.90929318 0.66215886 0.23544498 0.66100900 0.91185550 0.23691415 0.16126952 0.16080169 0.23682175 0.91078085 0.41129623 0.23658350 0.91131488 0.16132676 0.23705792 0.66219344 0.41111798 0.23654227 0.41131915 0.91194429 0.23666718 0.41201407 0.66312527 0.23496172 0.16154525 0.91184319 0.23684684 0.66135339 0.66165114 0.23659097 0.54084050 0.40090571 0.33140360 0.46353689 0.56725260 0.30319170 0.24493082 0.50964852 0.33063878 0.10046309 0.64516486 0.33041728 0.44073409 0.51434953 0.32542447 0.15128965 0.55185651 0.31750513 0.59643955 0.34131932 0.37083808 0.34786864 0.45774697 0.39805737 0.47004034 0.47217863 0.39141157 position of ions in cartesian coordinates (Angst): 11.00209601 6.36545892 0.01819233 9.61882340 8.76637810 0.01604971 8.23241082 6.36656386 0.01694860 6.84461763 8.76664867 0.02530494 12.38745723 3.96438544 0.01957958 11.00381355 1.56232359 0.03030486 9.61789327 3.96417507 0.02026028 2.68873369 1.56535326 0.01956448 15.16061804 8.76612903 0.03102042 13.77255584 6.36714937 0.01602618 12.38767474 8.76580681 0.02333693 5.45943393 6.36630270 0.01475107 8.23117697 1.56259906 0.02567449 6.84681884 3.96367243 0.01826787 5.45997637 1.56285033 0.02351386 4.07342220 3.96407724 0.01348381 12.38800563 7.16076810 2.31592988 11.00332705 4.75741627 2.31467395 9.61832649 7.16398164 2.31157115 13.77442587 4.76006294 2.30628361 11.00339433 9.56112895 2.32211253 4.07612741 2.36117074 2.31555394 8.23378586 9.56574152 2.31269170 12.39231152 2.35783805 2.32056752 8.23098610 4.76028809 2.30973533 6.84349648 7.16070818 2.31289536 5.45806138 4.75932400 2.30421421 15.16059758 7.15886911 2.31639472 9.61867346 2.35616805 2.32059309 13.77375189 9.56038166 2.32558167 6.84541175 2.35876162 2.31839382 16.54707929 9.55455612 2.33379072 5.45940373 3.15124909 4.56629050 4.06862922 5.55282703 4.55352371 2.68245246 3.15205476 4.57036191 12.38366096 5.55086294 4.56566907 6.84643996 0.75611033 4.58397674 11.00229884 7.95656042 4.57750561 4.07235266 0.75770735 4.57873162 13.77342272 7.96131251 4.57578396 9.62051826 5.55278191 4.56230364 8.23887477 3.15130210 4.56756213 6.84343584 5.55514091 4.55465647 11.00364613 3.14748913 4.57690219 8.23089745 7.96987516 4.55959363 1.29923103 0.75415219 4.58333323 5.45884061 7.94888380 4.59086042 9.61795687 0.75223928 4.58840317 6.84506451 3.93527522 6.83239841 5.45605144 1.54315652 6.88065272 4.05296710 3.93531199 6.83517843 8.23063416 1.54798801 6.88596437 5.45219690 6.34509742 6.85286438 15.15285776 8.75363071 6.88934142 13.75188554 6.35774236 6.84024459 12.38336454 8.75521372 6.88292752 2.67937486 1.54394327 6.88024308 12.37773496 3.94907570 6.87332134 10.99796266 1.54898475 6.88710439 9.62068335 3.94736422 6.87212351 9.61557061 8.75606624 6.87575245 8.24395954 6.36702138 6.82620472 6.84579218 8.75509553 6.88097200 11.00018762 6.35286747 6.87353836 8.21864437 3.84931074 9.62807397 8.28372258 5.44649645 8.80845022 5.54073388 4.89340879 9.60585410 4.69026270 6.19457385 9.59941899 7.73764476 4.93854570 9.45436582 4.73652154 5.29867034 9.22428989 8.50475130 3.27718985 10.77374073 6.39428149 4.39507417 11.56452676 7.82878795 4.53364027 11.37145024 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4227578E+04 (-0.2538527E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.818478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847576 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -404164.93724400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95162957 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00238338 eigenvalues EBANDS = 2474.91137818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.57802099 eV energy without entropy = 4227.57563760 energy(sigma->0) = 4227.57722652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330725E+04 (-0.3928097E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.818478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847576 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -404164.93724400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95162957 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00235042 eigenvalues EBANDS = -1855.81333517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.14672532 eV energy without entropy = -103.14907574 energy(sigma->0) = -103.14750879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3225783E+03 (-0.3020231E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.818478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847576 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -404164.93724400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95162957 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00415476 eigenvalues EBANDS = -2178.39342079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.72500661 eV energy without entropy = -425.72916137 energy(sigma->0) = -425.72639153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8564367E+01 (-0.8437965E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.818478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847576 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -404164.93724400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95162957 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01185878 eigenvalues EBANDS = -2186.96549210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.28937389 eV energy without entropy = -434.30123267 energy(sigma->0) = -434.29332682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.3027467E+00 (-0.3019391E+00) number of electron 674.0000009 magnetization 69.8687859 augmentation part 188.3128619 magnetization 53.6674164 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.818478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98864E+01 rms(broyden)= 0.98860E+01 rms(prec ) = 0.99621E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847576 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -404164.93724400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95162957 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01144976 eigenvalues EBANDS = -2187.26782978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.59212059 eV energy without entropy = -434.60357035 energy(sigma->0) = -434.59593718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4778024E+02 (-0.1112536E+02) number of electron 674.0000009 magnetization 67.2149781 augmentation part 199.3115921 magnetization 50.0415435 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.806322 electrons x Angstroem Tr[quadrupol] -14388.864920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019020 eV added-field ion interaction 6.910823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72487E+01 rms(broyden)= 0.72483E+01 rms(prec ) = 0.77904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.54411369 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403332.42738492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.86918224 PAW double counting = 52003.12930931 -50294.99665449 entropy T*S EENTRO = 0.01112627 eigenvalues EBANDS = -2894.08105072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.81188423 eV energy without entropy = -386.82301050 energy(sigma->0) = -386.81559298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.4148353E+03 (-0.4378388E+02) number of electron 674.0000008 magnetization 65.7607642 augmentation part 181.4391486 magnetization 46.1201539 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.351663 electrons x Angstroem Tr[quadrupol] -14394.299354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.180261 eV added-field ion interaction -319.752522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15856E+02 rms(broyden)= 0.15855E+02 rms(prec ) = 0.20896E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5839 1.0430 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1032.71952715 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -404085.95530337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67010872 PAW double counting = 55790.99617091 -54115.52750073 entropy T*S EENTRO = -0.00844430 eigenvalues EBANDS = -2186.68125880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -801.64722603 eV energy without entropy = -801.63878173 energy(sigma->0) = -801.64441126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9938 total energy-change (2. order) : 0.3072678E+03 (-0.1004905E+02) number of electron 674.0000010 magnetization 62.8998313 augmentation part 195.5600786 magnetization 51.4450228 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.702377 electrons x Angstroem Tr[quadrupol] -14402.683412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.084784 eV added-field ion interaction 75.541794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91012E+01 rms(broyden)= 0.91009E+01 rms(prec ) = 0.10146E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6130 1.3618 0.3157 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.10932098 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403874.17347893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28440211 PAW double counting = 57749.36797411 -56097.61244109 entropy T*S EENTRO = -0.00820283 eigenvalues EBANDS = -2463.48651253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.37946380 eV energy without entropy = -494.37126097 energy(sigma->0) = -494.37672952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.4990227E+02 (-0.6540469E+01) number of electron 674.0000009 magnetization 60.7009355 augmentation part 199.0414825 magnetization 49.4858965 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.053367 electrons x Angstroem Tr[quadrupol] -14381.834385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032461 eV added-field ion interaction -37.313848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68706E+01 rms(broyden)= 0.68704E+01 rms(prec ) = 0.94868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 1.6334 0.6340 0.3593 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.30600155 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403270.31056001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96893201 PAW double counting = 60446.09571130 -58823.76091152 entropy T*S EENTRO = -0.01085697 eigenvalues EBANDS = -2879.90498887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47719811 eV energy without entropy = -444.46634114 energy(sigma->0) = -444.47357912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) : 0.7171734E+02 (-0.3417366E+01) number of electron 674.0000010 magnetization 58.6121901 augmentation part 199.4865168 magnetization 42.6406529 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.807009 electrons x Angstroem Tr[quadrupol] -14414.637922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095527 eV added-field ion interaction -74.793320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23652E+01 rms(broyden)= 0.23648E+01 rms(prec ) = 0.29942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7004 1.7428 0.6609 0.6609 0.3189 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.76346415 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -404026.26977675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68963253 PAW double counting = 60601.98902832 -58973.88505283 entropy T*S EENTRO = -0.01579852 eigenvalues EBANDS = -2023.17082592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75985463 eV energy without entropy = -372.74405611 energy(sigma->0) = -372.75458846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) :-0.1292613E+01 (-0.1888127E+01) number of electron 674.0000010 magnetization 57.1047934 augmentation part 201.0427880 magnetization 40.4708041 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.783912 electrons x Angstroem Tr[quadrupol] -14412.135070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017978 eV added-field ion interaction -39.463332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32489E+01 rms(broyden)= 0.32485E+01 rms(prec ) = 0.36749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6812 2.0432 0.6684 0.4889 0.4889 0.1188 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.17100137 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403876.66446003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12490641 PAW double counting = 61119.84841128 -59495.45104300 entropy T*S EENTRO = -0.01363113 eigenvalues EBANDS = -2205.20712649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.05246719 eV energy without entropy = -374.03883606 energy(sigma->0) = -374.04792348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10066 total energy-change (2. order) : 0.1182612E+01 (-0.4601929E+00) number of electron 674.0000010 magnetization 55.4776909 augmentation part 201.1876204 magnetization 37.7582747 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.195782 electrons x Angstroem Tr[quadrupol] -14412.473788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001121 eV added-field ion interaction -7.519416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25500E+01 rms(broyden)= 0.25499E+01 rms(prec ) = 0.32829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6694 2.1734 0.7210 0.5241 0.5241 0.1186 0.3124 0.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.13177392 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403872.83695216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.81093332 PAW double counting = 61698.88393146 -60079.67141251 entropy T*S EENTRO = -0.00276872 eigenvalues EBANDS = -2234.32483443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.86985474 eV energy without entropy = -372.86708602 energy(sigma->0) = -372.86893183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.1282950E+01 (-0.3256179E+00) number of electron 674.0000010 magnetization 54.0158757 augmentation part 200.8087705 magnetization 38.3862087 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.072650 electrons x Angstroem Tr[quadrupol] -14408.408875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -3.007023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15111E+01 rms(broyden)= 0.15110E+01 rms(prec ) = 0.16142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6707 2.1428 0.6223 0.6223 0.6475 0.6475 0.1187 0.2821 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64513335 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403825.26623327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.16577140 PAW double counting = 62168.20849680 -60553.34741851 entropy T*S EENTRO = -0.01034826 eigenvalues EBANDS = -2279.68768040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.15280448 eV energy without entropy = -374.14245623 energy(sigma->0) = -374.14935507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.4750919E+01 (-0.1504168E+00) number of electron 674.0000010 magnetization 52.7705772 augmentation part 200.6742447 magnetization 37.3161090 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.050359 electrons x Angstroem Tr[quadrupol] -14405.219257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -1.182870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16125E+01 rms(broyden)= 0.16125E+01 rms(prec ) = 0.18864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6511 2.0602 0.8882 0.8882 0.5179 0.5179 0.1187 0.3006 0.3006 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46936664 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403774.63990730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29878793 PAW double counting = 62110.38242767 -60493.97182365 entropy T*S EENTRO = -0.00906259 eigenvalues EBANDS = -2335.57298692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.90372383 eV energy without entropy = -378.89466124 energy(sigma->0) = -378.90070297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.2022617E+01 (-0.7971475E-01) number of electron 674.0000010 magnetization 50.5707198 augmentation part 200.5997748 magnetization 34.9255858 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.044735 electrons x Angstroem Tr[quadrupol] -14404.206645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -1.050775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14259E+01 rms(broyden)= 0.14258E+01 rms(prec ) = 0.17473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6701 2.0181 1.1184 1.1184 0.4738 0.4738 0.4855 0.1187 0.3793 0.3043 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60147696 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403761.53553217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.20198365 PAW double counting = 61961.22375261 -60342.16292378 entropy T*S EENTRO = -0.01101471 eigenvalues EBANDS = -2352.38355777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.92634083 eV energy without entropy = -380.91532611 energy(sigma->0) = -380.92266926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.5586186E+01 (-0.1559288E+00) number of electron 674.0000010 magnetization 47.5360775 augmentation part 200.3875943 magnetization 32.2873974 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.075570 electrons x Angstroem Tr[quadrupol] -14403.174452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction 3.804288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14067E+01 rms(broyden)= 0.14066E+01 rms(prec ) = 0.17062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 2.0494 1.3138 1.3138 0.6808 0.5170 0.5170 0.1187 0.3658 0.2770 0.2770 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.45643237 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403756.37591114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58346366 PAW double counting = 61930.04702579 -60309.22955764 entropy T*S EENTRO = -0.01334245 eigenvalues EBANDS = -2366.12011195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.51252697 eV energy without entropy = -386.49918452 energy(sigma->0) = -386.50807949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.4177744E+01 (-0.1675464E+00) number of electron 674.0000010 magnetization 45.4468767 augmentation part 200.1995793 magnetization 30.4975627 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.267141 electrons x Angstroem Tr[quadrupol] -14402.659049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002088 eV added-field ion interaction 17.433530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94714E+00 rms(broyden)= 0.94712E+00 rms(prec ) = 0.11211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7206 2.0291 2.0291 1.1033 0.7163 0.5405 0.5405 0.4706 0.1187 0.3086 0.3086 0.2869 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.08375356 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403752.45471431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.34193383 PAW double counting = 61966.80591528 -60345.17351828 entropy T*S EENTRO = -0.01089490 eigenvalues EBANDS = -2385.42222050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.69027094 eV energy without entropy = -390.67937604 energy(sigma->0) = -390.68663930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.3019932E+01 (-0.7325764E-01) number of electron 674.0000010 magnetization 43.8541603 augmentation part 200.2121267 magnetization 29.7703370 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.371006 electrons x Angstroem Tr[quadrupol] -14402.283512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004027 eV added-field ion interaction 26.425582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75899E+00 rms(broyden)= 0.75898E+00 rms(prec ) = 0.84077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6983 2.0705 2.0705 1.0328 0.7927 0.5546 0.5546 0.1187 0.3910 0.3910 0.3550 0.3128 0.2380 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.07386618 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403732.77755240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.93673115 PAW double counting = 61925.13825093 -60303.11486992 entropy T*S EENTRO = -0.00939915 eigenvalues EBANDS = -2415.09670400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.71020283 eV energy without entropy = -393.70080368 energy(sigma->0) = -393.70706978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.1933902E+01 (-0.2571401E-01) number of electron 674.0000010 magnetization 41.5851146 augmentation part 200.2902660 magnetization 28.1098339 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.454209 electrons x Angstroem Tr[quadrupol] -14401.392367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006036 eV added-field ion interaction 30.996704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67084E+00 rms(broyden)= 0.67083E+00 rms(prec ) = 0.72912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 2.4094 1.7572 0.9565 0.9565 0.6747 0.6747 0.5216 0.5216 0.1187 0.3514 0.2974 0.2974 0.2664 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.64297949 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403710.14615326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.36626608 PAW double counting = 61895.76482529 -60273.77995081 entropy T*S EENTRO = -0.01245247 eigenvalues EBANDS = -2442.61909377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.64410507 eV energy without entropy = -395.63165260 energy(sigma->0) = -395.63995424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11207 total energy-change (2. order) :-0.2227689E+01 (-0.4109680E-01) number of electron 674.0000010 magnetization 38.0804975 augmentation part 200.3585200 magnetization 25.5362001 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.524974 electrons x Angstroem Tr[quadrupol] -14400.596352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008063 eV added-field ion interaction 35.825977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69210E+00 rms(broyden)= 0.69209E+00 rms(prec ) = 0.75226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7436 2.6434 1.6718 1.2700 1.2700 0.7098 0.7098 0.5257 0.5257 0.1187 0.3876 0.3046 0.3046 0.2781 0.2397 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.47022562 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403689.14802646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74881967 PAW double counting = 61864.49362588 -60242.48927923 entropy T*S EENTRO = -0.01116512 eigenvalues EBANDS = -2469.07546837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.87179361 eV energy without entropy = -397.86062849 energy(sigma->0) = -397.86807190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12064 total energy-change (2. order) :-0.2853345E+01 (-0.7395585E-01) number of electron 674.0000010 magnetization 33.1753065 augmentation part 200.3896141 magnetization 21.8383922 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.617571 electrons x Angstroem Tr[quadrupol] -14399.392057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011158 eV added-field ion interaction 36.617297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60571E+00 rms(broyden)= 0.60571E+00 rms(prec ) = 0.64809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8080 3.1105 1.9773 1.5062 1.5062 0.7248 0.7248 0.5351 0.5351 0.5700 0.1187 0.3365 0.3135 0.3135 0.2595 0.1948 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.25844999 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403666.50939613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.69776431 PAW double counting = 61803.76538220 -60181.41402853 entropy T*S EENTRO = -0.01010753 eigenvalues EBANDS = -2493.65267775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.72513904 eV energy without entropy = -400.71503151 energy(sigma->0) = -400.72176986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12977 total energy-change (2. order) :-0.4384255E+01 (-0.1362074E+00) number of electron 674.0000010 magnetization 28.0402807 augmentation part 200.2731856 magnetization 18.3739826 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.642260 electrons x Angstroem Tr[quadrupol] -14398.599709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012068 eV added-field ion interaction 26.583572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48203E+00 rms(broyden)= 0.48202E+00 rms(prec ) = 0.49370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8700 4.0593 2.1819 1.6043 1.6043 0.7766 0.7766 0.5362 0.5362 0.5552 0.1187 0.4500 0.3100 0.3100 0.3194 0.2600 0.1946 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.22381541 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403657.58056710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.38571323 PAW double counting = 61665.01592947 -60041.43131330 entropy T*S EENTRO = -0.01597127 eigenvalues EBANDS = -2494.84647526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.10939443 eV energy without entropy = -405.09342316 energy(sigma->0) = -405.10407068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12870 total energy-change (2. order) :-0.4055735E+01 (-0.1314415E+00) number of electron 674.0000010 magnetization 24.7868991 augmentation part 200.1015844 magnetization 17.0883598 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.568988 electrons x Angstroem Tr[quadrupol] -14399.211197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009471 eV added-field ion interaction 25.248431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43946E+00 rms(broyden)= 0.43944E+00 rms(prec ) = 0.44937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 4.5379 2.3457 1.6650 1.6650 0.8086 0.8086 0.5355 0.5355 0.5340 0.5340 0.1187 0.3112 0.3112 0.3125 0.2876 0.2522 0.1942 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.89127043 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403663.23230887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.16046599 PAW double counting = 61520.48000569 -59895.83107403 entropy T*S EENTRO = -0.02247499 eigenvalues EBANDS = -2489.75048848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.16512988 eV energy without entropy = -409.14265488 energy(sigma->0) = -409.15763821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11774 total energy-change (2. order) :-0.1754501E+01 (-0.4771815E-01) number of electron 674.0000010 magnetization 24.0857822 augmentation part 200.0233441 magnetization 17.9755846 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.453871 electrons x Angstroem Tr[quadrupol] -14399.979258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006027 eV added-field ion interaction 18.786036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46945E+00 rms(broyden)= 0.46944E+00 rms(prec ) = 0.47916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 4.5162 2.3106 1.6526 1.6526 0.8054 0.8054 0.5356 0.5356 0.5397 0.5397 0.1187 0.3118 0.3118 0.3158 0.2860 0.2535 0.1966 0.1941 0.0878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.43232072 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403673.47213614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70930867 PAW double counting = 61442.56642180 -59817.62856664 entropy T*S EENTRO = -0.03076184 eigenvalues EBANDS = -2473.63569204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91963107 eV energy without entropy = -410.88886924 energy(sigma->0) = -410.90937713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.3153882E+00 (-0.3543854E-02) number of electron 674.0000010 magnetization 25.5610318 augmentation part 200.0128259 magnetization 19.8136570 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.457998 electrons x Angstroem Tr[quadrupol] -14401.014994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006137 eV added-field ion interaction 35.354784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46750E+00 rms(broyden)= 0.46750E+00 rms(prec ) = 0.48071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 4.6861 2.1954 1.5968 1.5968 0.9292 0.8037 0.8037 0.5353 0.5353 0.5868 0.5868 0.1187 0.3182 0.3182 0.3180 0.3180 0.2581 0.1950 0.2001 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.00095834 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403676.68835147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43630671 PAW double counting = 61427.91050147 -59802.94743238 entropy T*S EENTRO = -0.03130054 eigenvalues EBANDS = -2487.05517579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23501927 eV energy without entropy = -411.20371873 energy(sigma->0) = -411.22458576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) : 0.4717421E+00 (-0.5175750E-02) number of electron 674.0000010 magnetization 28.7289810 augmentation part 200.0501082 magnetization 22.0898595 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.524261 electrons x Angstroem Tr[quadrupol] -14399.996569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008041 eV added-field ion interaction 29.520489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47500E+00 rms(broyden)= 0.47500E+00 rms(prec ) = 0.50224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 4.9619 2.3092 2.1903 1.5500 1.5500 0.8336 0.8336 0.5348 0.5348 0.6467 0.6467 0.1187 0.3778 0.3527 0.3078 0.3078 0.2707 0.2577 0.1969 0.1934 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.16475914 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403667.42601344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.90256142 PAW double counting = 61457.49081663 -59832.59078012 entropy T*S EENTRO = -0.02828504 eigenvalues EBANDS = -2490.41581017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76327719 eV energy without entropy = -410.73499215 energy(sigma->0) = -410.75384885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12424 total energy-change (2. order) : 0.5659400E+00 (-0.1680643E-01) number of electron 674.0000010 magnetization 32.9853718 augmentation part 200.1210369 magnetization 24.5252397 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.694938 electrons x Angstroem Tr[quadrupol] -14398.535897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014128 eV added-field ion interaction 30.837385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54982E+00 rms(broyden)= 0.54981E+00 rms(prec ) = 0.65443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 5.0878 4.2109 2.3311 1.5678 1.5678 0.8894 0.8894 0.5351 0.5351 0.6733 0.6733 0.4609 0.1187 0.3886 0.3153 0.3153 0.3067 0.2612 0.2507 0.1965 0.1940 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.47556746 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403644.60054224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71452393 PAW double counting = 61499.92794771 -59875.10713506 entropy T*S EENTRO = -0.01364345 eigenvalues EBANDS = -2514.73352999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19733724 eV energy without entropy = -410.18369379 energy(sigma->0) = -410.19278943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12145 total energy-change (2. order) : 0.3858297E+00 (-0.1386617E-01) number of electron 674.0000010 magnetization 33.4492997 augmentation part 200.1539724 magnetization 23.5201977 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.798698 electrons x Angstroem Tr[quadrupol] -14397.091898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018662 eV added-field ion interaction 33.058660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64356E+00 rms(broyden)= 0.64355E+00 rms(prec ) = 0.75356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 5.0562 4.4765 2.3353 1.5682 1.5682 0.8931 0.8931 0.5351 0.5351 0.6702 0.6702 0.4470 0.1187 0.4001 0.3155 0.3155 0.3060 0.2613 0.2513 0.1965 0.1941 0.1699 0.0532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.69230847 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403619.68644189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45610839 PAW double counting = 61516.11396159 -59891.24327189 entropy T*S EENTRO = -0.01263384 eigenvalues EBANDS = -2542.27101278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81150756 eV energy without entropy = -409.79887373 energy(sigma->0) = -409.80729628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.3824312E-01 (-0.8108132E-03) number of electron 674.0000010 magnetization 24.5114915 augmentation part 200.1588682 magnetization 14.4731181 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.815101 electrons x Angstroem Tr[quadrupol] -14396.915271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019437 eV added-field ion interaction 33.737555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65716E+00 rms(broyden)= 0.65716E+00 rms(prec ) = 0.76732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9498 6.3539 2.3762 1.5870 1.5870 1.6259 1.6259 0.8561 0.8561 0.5352 0.5352 0.6981 0.6981 0.5042 0.5042 0.1187 0.3171 0.3171 0.3167 0.3167 0.2602 0.2446 0.1964 0.1937 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.37042902 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403616.84047780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52403031 PAW double counting = 61520.33698126 -59895.45873643 entropy T*S EENTRO = -0.01244534 eigenvalues EBANDS = -2545.83251986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77326444 eV energy without entropy = -409.76081910 energy(sigma->0) = -409.76911599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15994 total energy-change (2. order) :-0.1244637E+01 (-0.8018974E-01) number of electron 674.0000010 magnetization 16.4752330 augmentation part 200.1025925 magnetization 9.5846527 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.467006 electrons x Angstroem Tr[quadrupol] -14401.167256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006380 eV added-field ion interaction 36.050142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58558E+00 rms(broyden)= 0.58556E+00 rms(prec ) = 0.66227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 10.5028 2.3407 1.9147 1.9147 1.7308 1.7308 0.9542 0.9542 0.7009 0.7009 0.5353 0.5353 0.5755 0.5755 0.1187 0.3400 0.3400 0.3127 0.3127 0.2810 0.2596 0.2414 0.1963 0.1937 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.69607268 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403668.08613529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99742500 PAW double counting = 61403.37566243 -59778.59547228 entropy T*S EENTRO = -0.02061142 eigenvalues EBANDS = -2496.52431656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01790105 eV energy without entropy = -410.99728962 energy(sigma->0) = -411.01103057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16289 total energy-change (2. order) :-0.8585826E+00 (-0.6696313E-01) number of electron 674.0000010 magnetization 8.6672923 augmentation part 200.0248497 magnetization 5.4039368 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.186478 electrons x Angstroem Tr[quadrupol] -14404.029821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction 16.620525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72344E+00 rms(broyden)= 0.72342E+00 rms(prec ) = 0.78341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 13.5500 2.2810 1.8977 1.8977 1.8034 1.8034 0.9893 0.9893 0.7102 0.7102 0.5352 0.5352 0.5740 0.5740 0.1187 0.3489 0.3489 0.3108 0.3108 0.2957 0.2603 0.2445 0.1964 0.1938 0.1708 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.27181899 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403712.41054114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11368803 PAW double counting = 61327.79617096 -59703.52558799 entropy T*S EENTRO = -0.01288785 eigenvalues EBANDS = -2432.24861901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87648361 eV energy without entropy = -411.86359575 energy(sigma->0) = -411.87218766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15737 total energy-change (2. order) :-0.1240803E+01 (-0.3862559E-01) number of electron 674.0000010 magnetization 4.2925149 augmentation part 199.9898687 magnetization 3.0680699 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.181692 electrons x Angstroem Tr[quadrupol] -14406.843127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction -9.146657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46887E+00 rms(broyden)= 0.46884E+00 rms(prec ) = 0.48725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 15.3628 2.2314 1.8360 1.8360 1.8424 1.8424 0.9840 0.9840 0.6841 0.6841 0.5351 0.5351 0.5911 0.5911 0.1187 0.3895 0.3895 0.3163 0.3163 0.3081 0.2776 0.2602 0.2412 0.1963 0.1937 0.1721 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50468818 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403758.10254880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74798712 PAW double counting = 61279.07298231 -59655.42210846 entropy T*S EENTRO = 0.01644864 eigenvalues EBANDS = -2360.07420987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11728648 eV energy without entropy = -413.13373512 energy(sigma->0) = -413.12276936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13485 total energy-change (2. order) :-0.9972241E+00 (-0.8853230E-02) number of electron 674.0000010 magnetization 3.6047262 augmentation part 199.9958840 magnetization 2.9013655 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.296684 electrons x Angstroem Tr[quadrupol] -14408.497164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002575 eV added-field ion interaction -20.246685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38380E+00 rms(broyden)= 0.38379E+00 rms(prec ) = 0.43555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 15.7097 2.1963 1.8382 1.8382 1.8489 1.8489 0.9440 0.9440 0.5349 0.5349 0.6188 0.6188 0.6191 0.6191 0.4643 0.4643 0.1187 0.3458 0.3458 0.3101 0.3101 0.2918 0.2598 0.2427 0.1963 0.1938 0.1698 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.40305133 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403784.16391156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78306902 PAW double counting = 61260.17598114 -59636.83579388 entropy T*S EENTRO = 0.00590315 eigenvalues EBANDS = -2322.62228421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11451062 eV energy without entropy = -414.12041377 energy(sigma->0) = -414.11647834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) : 0.3501161E-02 (-0.8268087E-03) number of electron 674.0000010 magnetization 3.7094061 augmentation part 200.0024104 magnetization 3.1661158 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.313891 electrons x Angstroem Tr[quadrupol] -14408.481643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002882 eV added-field ion interaction -24.230579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34919E+00 rms(broyden)= 0.34919E+00 rms(prec ) = 0.38953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 16.6330 2.1043 2.1043 2.1396 1.8255 1.8255 0.9138 0.9138 0.9217 0.9217 0.5352 0.5352 0.6303 0.6303 0.6307 0.6307 0.1187 0.3692 0.3622 0.3125 0.3125 0.3094 0.2786 0.2600 0.2415 0.1963 0.1937 0.1707 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.41884908 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403784.80066671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76284634 PAW double counting = 61264.91891582 -59641.69493397 entropy T*S EENTRO = 0.00331621 eigenvalues EBANDS = -2317.85881061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11100946 eV energy without entropy = -414.11432566 energy(sigma->0) = -414.11211486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11847 total energy-change (2. order) :-0.3108693E+00 (-0.2423838E-02) number of electron 674.0000010 magnetization 3.7324388 augmentation part 200.0233874 magnetization 3.1934920 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.327388 electrons x Angstroem Tr[quadrupol] -14408.050522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003136 eV added-field ion interaction -27.226073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30458E+00 rms(broyden)= 0.30458E+00 rms(prec ) = 0.32437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 18.9920 2.2794 2.2794 1.9761 1.9086 1.9086 1.0538 1.0538 1.0096 1.0096 0.5352 0.5352 0.6794 0.6794 0.5668 0.5668 0.4535 0.1187 0.3766 0.3145 0.3145 0.3157 0.2871 0.2598 0.2424 0.1937 0.1963 0.2192 0.1706 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.42310272 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403774.17565970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38586681 PAW double counting = 61294.72297329 -59671.78601180 entropy T*S EENTRO = 0.00297131 eigenvalues EBANDS = -2325.13459577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42187874 eV energy without entropy = -414.42485005 energy(sigma->0) = -414.42286918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12624 total energy-change (2. order) :-0.4675895E+00 (-0.3778368E-02) number of electron 674.0000010 magnetization 3.1931953 augmentation part 200.0558716 magnetization 2.6534443 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.360981 electrons x Angstroem Tr[quadrupol] -14407.895710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003812 eV added-field ion interaction -30.019723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27897E+00 rms(broyden)= 0.27896E+00 rms(prec ) = 0.30336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 20.5085 2.1248 2.1248 2.1422 2.1422 1.6452 1.0571 1.0571 1.0985 1.0985 0.5352 0.5352 0.6874 0.6874 0.5439 0.5439 0.5399 0.1187 0.3865 0.3171 0.3171 0.3150 0.3150 0.2786 0.2598 0.2415 0.1963 0.1937 0.1826 0.1707 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.62877595 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403760.97291469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79399353 PAW double counting = 61342.96487963 -59720.58190877 entropy T*S EENTRO = 0.00182077 eigenvalues EBANDS = -2334.86358910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88946829 eV energy without entropy = -414.89128906 energy(sigma->0) = -414.89007521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10979 total energy-change (2. order) :-0.3781564E-01 (-0.1234136E-02) number of electron 674.0000010 magnetization 2.3935037 augmentation part 200.0680293 magnetization 1.9736898 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.388453 electrons x Angstroem Tr[quadrupol] -14408.296061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004414 eV added-field ion interaction -31.145316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22883E+00 rms(broyden)= 0.22883E+00 rms(prec ) = 0.25149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 21.6714 2.3947 2.3947 1.8774 1.8774 1.3484 1.2444 1.2444 1.0724 1.0724 0.7388 0.7388 0.5351 0.5351 0.5771 0.5771 0.5398 0.4991 0.1187 0.3627 0.3344 0.3125 0.3125 0.2896 0.2596 0.2512 0.2405 0.1963 0.1937 0.1708 0.1682 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.50258002 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403760.99628679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65164080 PAW double counting = 61359.80970225 -59737.75116534 entropy T*S EENTRO = 0.00106248 eigenvalues EBANDS = -2333.28429173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92728393 eV energy without entropy = -414.92834641 energy(sigma->0) = -414.92763809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.8607875E-01 (-0.1223419E-02) number of electron 674.0000010 magnetization 1.9597612 augmentation part 200.0880132 magnetization 1.7064904 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.404667 electrons x Angstroem Tr[quadrupol] -14408.671301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004791 eV added-field ion interaction -31.237966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17546E+00 rms(broyden)= 0.17546E+00 rms(prec ) = 0.19664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 22.4454 2.4625 2.4625 1.5633 1.5633 1.4471 1.4471 1.4362 1.0428 1.0428 0.8595 0.8595 0.5351 0.5351 0.6358 0.6358 0.5673 0.5673 0.1187 0.3788 0.3788 0.3134 0.3134 0.3180 0.2863 0.2604 0.2449 0.2393 0.1963 0.1937 0.1706 0.1677 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.40955378 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403759.81199164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43345200 PAW double counting = 61371.04875932 -59749.32698826 entropy T*S EENTRO = 0.00009695 eigenvalues EBANDS = -2333.90571923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01336268 eV energy without entropy = -415.01345963 energy(sigma->0) = -415.01339500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.2512953E+00 (-0.8264671E-03) number of electron 674.0000010 magnetization 1.8251766 augmentation part 200.1098398 magnetization 1.6540838 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.402268 electrons x Angstroem Tr[quadrupol] -14408.466949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004734 eV added-field ion interaction -29.852529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12905E+00 rms(broyden)= 0.12905E+00 rms(prec ) = 0.13837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 22.7604 2.4213 2.4213 1.7187 1.6670 1.6670 1.4872 1.4872 0.9223 0.9223 0.9195 0.9195 0.5352 0.5352 0.6631 0.6631 0.5728 0.5728 0.1187 0.3845 0.3845 0.3157 0.3157 0.3075 0.3075 0.2877 0.2594 0.2429 0.2371 0.1963 0.1937 0.1707 0.1669 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.79504824 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403747.46563075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07206172 PAW double counting = 61378.22057103 -59756.64677683 entropy T*S EENTRO = -0.00081910 eigenvalues EBANDS = -2347.37858664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26465795 eV energy without entropy = -415.26383885 energy(sigma->0) = -415.26438492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.2079330E+00 (-0.3636354E-03) number of electron 674.0000010 magnetization 1.7936773 augmentation part 200.1205948 magnetization 1.6458750 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.388809 electrons x Angstroem Tr[quadrupol] -14408.167461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004423 eV added-field ion interaction -27.693649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11256E+00 rms(broyden)= 0.11256E+00 rms(prec ) = 0.11994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 22.8666 2.4439 2.4439 1.9576 1.6886 1.6886 1.4918 1.4918 0.9135 0.9135 0.9408 0.9408 0.6771 0.6771 0.5352 0.5352 0.5653 0.5653 0.4044 0.4044 0.1187 0.3709 0.3306 0.3127 0.3127 0.2884 0.2599 0.2488 0.2402 0.1963 0.1937 0.2122 0.1706 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.95423945 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403735.40286318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81364831 PAW double counting = 61379.68493524 -59758.08516443 entropy T*S EENTRO = -0.00068475 eigenvalues EBANDS = -2361.57617600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47259097 eV energy without entropy = -415.47190622 energy(sigma->0) = -415.47236272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.9122294E-01 (-0.1958594E-03) number of electron 674.0000010 magnetization 1.5456891 augmentation part 200.1257421 magnetization 1.3989190 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.370171 electrons x Angstroem Tr[quadrupol] -14407.921221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004009 eV added-field ion interaction -25.261659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10368E+00 rms(broyden)= 0.10368E+00 rms(prec ) = 0.11075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 23.0593 2.8242 2.8242 2.2248 1.5874 1.5874 1.6063 1.6063 0.9561 0.9561 0.9500 0.9500 0.7218 0.7218 0.5352 0.5352 0.6169 0.5542 0.5542 0.4748 0.1187 0.3765 0.3134 0.3134 0.3346 0.3116 0.2859 0.2600 0.2434 0.2392 0.1963 0.1937 0.1659 0.1659 0.1707 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.38664365 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403726.08663726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69651899 PAW double counting = 61380.96465399 -59759.31554203 entropy T*S EENTRO = -0.00080232 eigenvalues EBANDS = -2373.34812331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56381391 eV energy without entropy = -415.56301159 energy(sigma->0) = -415.56354647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12534 total energy-change (2. order) :-0.1215028E+00 (-0.7840249E-03) number of electron 674.0000010 magnetization 1.1834841 augmentation part 200.1385992 magnetization 1.0645857 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.303522 electrons x Angstroem Tr[quadrupol] -14407.172441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002695 eV added-field ion interaction -19.807774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80295E-01 rms(broyden)= 0.80293E-01 rms(prec ) = 0.88612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 23.2245 3.1971 3.1971 2.2738 1.6539 1.6539 1.5966 1.5966 0.9770 0.9770 0.9764 0.8559 0.7915 0.7915 0.5352 0.5352 0.5996 0.5996 0.5622 0.5622 0.3880 0.3880 0.1187 0.3136 0.3136 0.3183 0.3006 0.2839 0.2601 0.2433 0.2384 0.1963 0.1937 0.1707 0.1650 0.1669 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.84184185 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403701.13864146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49182364 PAW double counting = 61390.08625162 -59768.38929585 entropy T*S EENTRO = -0.00104483 eigenvalues EBANDS = -2403.71572606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68531669 eV energy without entropy = -415.68427186 energy(sigma->0) = -415.68496841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12833 total energy-change (2. order) :-0.6724568E-01 (-0.9243422E-03) number of electron 674.0000010 magnetization 0.7702129 augmentation part 200.1607220 magnetization 0.6917527 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.236088 electrons x Angstroem Tr[quadrupol] -14406.327245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction -13.293821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48588E-01 rms(broyden)= 0.48584E-01 rms(prec ) = 0.52643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 23.4303 3.4597 3.4597 2.3054 1.6814 1.6814 1.6116 1.6116 1.2480 0.9842 0.9842 0.8800 0.8800 0.8055 0.5352 0.5352 0.6641 0.6641 0.5625 0.5625 0.4319 0.1187 0.3844 0.3553 0.3138 0.3138 0.3200 0.2913 0.2791 0.2601 0.2433 0.2382 0.1963 0.1937 0.1707 0.1648 0.1668 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.35685965 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403673.12630854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31768460 PAW double counting = 61404.47342479 -59782.83986665 entropy T*S EENTRO = -0.00172547 eigenvalues EBANDS = -2438.07210514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75256237 eV energy without entropy = -415.75083690 energy(sigma->0) = -415.75198721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12795 total energy-change (2. order) :-0.8464754E-01 (-0.9122953E-03) number of electron 674.0000010 magnetization 0.5114339 augmentation part 200.1875528 magnetization 0.4797776 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.155496 electrons x Angstroem Tr[quadrupol] -14405.192113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000707 eV added-field ion interaction -5.508185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42205E-01 rms(broyden)= 0.42199E-01 rms(prec ) = 0.44190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 23.6258 4.2713 3.0348 2.1988 2.1988 1.6853 1.6853 1.4621 1.4621 0.9772 0.9772 0.9160 0.9160 0.8157 0.6886 0.6886 0.5352 0.5352 0.5661 0.5661 0.4950 0.4383 0.1187 0.3810 0.3138 0.3138 0.3190 0.3190 0.2886 0.2689 0.2604 0.2431 0.2383 0.1963 0.1937 0.1707 0.1648 0.1668 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.14341890 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403639.38404166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13496822 PAW double counting = 61418.86719280 -59797.29255213 entropy T*S EENTRO = -0.00189126 eigenvalues EBANDS = -2479.44377915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83720991 eV energy without entropy = -415.83531865 energy(sigma->0) = -415.83657949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12962 total energy-change (2. order) :-0.5238019E-01 (-0.1061142E-02) number of electron 674.0000010 magnetization 0.5033761 augmentation part 200.2101446 magnetization 0.4830891 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.063853 electrons x Angstroem Tr[quadrupol] -14403.614798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -1.690344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38513E-01 rms(broyden)= 0.38508E-01 rms(prec ) = 0.40659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 23.7884 5.5854 2.8156 2.5105 2.5105 1.6849 1.6849 1.4422 1.4422 0.9777 0.9777 0.9378 0.9378 0.7744 0.7744 0.5352 0.5352 0.6644 0.6644 0.5573 0.5573 0.4681 0.1187 0.3839 0.3688 0.3135 0.3135 0.3222 0.3033 0.2852 0.2604 0.2556 0.2430 0.2381 0.1963 0.1937 0.1707 0.1648 0.1668 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96184757 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403602.15164505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00960459 PAW double counting = 61431.86351866 -59810.28712376 entropy T*S EENTRO = -0.00148601 eigenvalues EBANDS = -2520.42378047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88959010 eV energy without entropy = -415.88810408 energy(sigma->0) = -415.88909476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12094 total energy-change (2. order) :-0.6231401E-01 (-0.5995927E-03) number of electron 674.0000010 magnetization 0.3860686 augmentation part 200.2161022 magnetization 0.3329120 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.005468 electrons x Angstroem Tr[quadrupol] -14402.451282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.128442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36746E-01 rms(broyden)= 0.36744E-01 rms(prec ) = 0.39121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 24.0141 6.6206 2.7637 2.6661 2.6661 1.6813 1.6813 1.4688 1.4688 0.9782 0.9782 1.0299 1.0299 0.8169 0.8169 0.5352 0.5352 0.6374 0.6374 0.5740 0.5740 0.5582 0.4409 0.1187 0.3872 0.3136 0.3136 0.3392 0.3264 0.2947 0.2835 0.2600 0.2477 0.2430 0.2384 0.1963 0.1937 0.1707 0.1648 0.1668 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52386840 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403578.99382986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92386699 PAW double counting = 61438.19744954 -59816.59601830 entropy T*S EENTRO = -0.00152063 eigenvalues EBANDS = -2545.14519464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95190411 eV energy without entropy = -415.95038348 energy(sigma->0) = -415.95139723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.5254288E-01 (-0.2542086E-03) number of electron 674.0000010 magnetization 0.0782287 augmentation part 200.2129441 magnetization 0.0326002 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.005944 electrons x Angstroem Tr[quadrupol] -14402.048587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.139606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30050E-01 rms(broyden)= 0.30049E-01 rms(prec ) = 0.31998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 24.2795 7.5379 2.8976 2.8976 2.4786 1.6792 1.6792 1.4834 1.4834 1.1346 1.1346 0.9775 0.9775 0.8402 0.8402 0.5352 0.5352 0.6688 0.6688 0.6550 0.5618 0.5618 0.4671 0.1187 0.3984 0.3683 0.3135 0.3135 0.3246 0.3201 0.2906 0.2796 0.2599 0.2380 0.2433 0.2433 0.1963 0.1937 0.1707 0.1648 0.1668 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79191637 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403572.29502482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87000427 PAW double counting = 61437.14356365 -59815.53797529 entropy T*S EENTRO = -0.00144876 eigenvalues EBANDS = -2552.11495681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00444699 eV energy without entropy = -416.00299823 energy(sigma->0) = -416.00396407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.4220337E-01 (-0.2556397E-03) number of electron 674.0000010 magnetization -0.0574571 augmentation part 200.2067180 magnetization -0.0458962 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.007170 electrons x Angstroem Tr[quadrupol] -14401.973482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.168422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19931E-01 rms(broyden)= 0.19931E-01 rms(prec ) = 0.21519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4779 24.3737 7.9509 3.0801 3.0801 2.2847 1.6795 1.6795 1.5147 1.5147 1.3851 1.1933 0.9775 0.9775 0.8343 0.8343 0.5352 0.5352 0.7371 0.7371 0.6160 0.6160 0.6057 0.6057 0.4583 0.1187 0.3754 0.3754 0.3136 0.3136 0.3181 0.3181 0.2891 0.2770 0.2600 0.2380 0.2429 0.2429 0.1963 0.1937 0.1707 0.1648 0.1668 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48388729 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403571.80073751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82895504 PAW double counting = 61432.29821683 -59810.70200616 entropy T*S EENTRO = -0.00149622 eigenvalues EBANDS = -2552.29294402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04665036 eV energy without entropy = -416.04515414 energy(sigma->0) = -416.04615162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.4094348E-01 (-0.1900468E-03) number of electron 674.0000010 magnetization -0.1362252 augmentation part 200.2002536 magnetization -0.0961820 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.015212 electrons x Angstroem Tr[quadrupol] -14401.843735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.992741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19491E-01 rms(broyden)= 0.19491E-01 rms(prec ) = 0.23780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 24.4734 8.5572 3.1318 3.1318 2.1558 2.1558 1.6794 1.6794 1.4270 1.4270 1.2285 0.9781 0.9781 0.8663 0.8663 0.7982 0.7982 0.5352 0.5352 0.6470 0.6470 0.5747 0.5747 0.4361 0.4361 0.1187 0.3931 0.3588 0.3135 0.3135 0.3283 0.3070 0.2905 0.2762 0.2600 0.2380 0.2428 0.2428 0.1963 0.1937 0.1707 0.1648 0.1668 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65956324 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403572.62205127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79774579 PAW double counting = 61428.69528754 -59807.08925678 entropy T*S EENTRO = -0.00141509 eigenvalues EBANDS = -2550.66694166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08759384 eV energy without entropy = -416.08617875 energy(sigma->0) = -416.08712214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.4882188E-01 (-0.1600350E-03) number of electron 674.0000010 magnetization -0.2802804 augmentation part 200.1950781 magnetization -0.2263646 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.029877 electrons x Angstroem Tr[quadrupol] -14401.695274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -2.573717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13631E-01 rms(broyden)= 0.13630E-01 rms(prec ) = 0.14453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 24.7883 8.3456 2.8550 1.7297 1.7297 2.2705 2.2705 1.9983 0.9700 0.9700 1.1141 1.1141 1.1171 0.7925 0.7925 0.6180 0.6180 0.5700 0.5700 0.4893 0.0954 0.3944 0.3639 0.3639 0.3339 0.3339 0.1648 0.1660 0.1685 0.1697 0.1937 0.1958 0.3146 0.2958 0.2868 0.2748 0.2597 0.2372 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07856736 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403572.47079316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75646433 PAW double counting = 61426.74673381 -59805.13362947 entropy T*S EENTRO = -0.00145067 eigenvalues EBANDS = -2549.25178233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13641572 eV energy without entropy = -416.13496505 energy(sigma->0) = -416.13593217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) :-0.3998152E-01 (-0.1192789E-03) number of electron 674.0000010 magnetization -0.1801940 augmentation part 200.1877704 magnetization -0.0989647 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.057845 electrons x Angstroem Tr[quadrupol] -14401.907085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -3.602330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17169E-01 rms(broyden)= 0.17168E-01 rms(prec ) = 0.18639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 24.6879 9.3850 2.8668 2.3687 2.3687 2.2088 1.6919 1.6919 1.2976 1.0101 1.0101 1.0914 1.0914 0.8020 0.8020 0.6111 0.6111 0.6234 0.6234 0.4902 0.4902 0.0988 0.3888 0.3650 0.3346 0.3346 0.1648 0.1660 0.1684 0.1695 0.1936 0.1956 0.3149 0.3029 0.2912 0.2741 0.2741 0.2626 0.2371 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04988317 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403578.48949763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73378782 PAW double counting = 61420.41843743 -59798.79122534 entropy T*S EENTRO = -0.00132761 eigenvalues EBANDS = -2542.23592948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17639724 eV energy without entropy = -416.17506963 energy(sigma->0) = -416.17595470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.4475279E-01 (-0.6365493E-04) number of electron 674.0000010 magnetization -0.0730540 augmentation part 200.1858132 magnetization -0.0165859 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063086 electrons x Angstroem Tr[quadrupol] -14401.848986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -3.175837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15053E-01 rms(broyden)= 0.15053E-01 rms(prec ) = 0.19757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 24.5679 10.5385 2.9050 2.4177 2.4177 2.3079 1.6671 1.6671 1.3564 1.0423 1.0423 1.0665 1.0665 0.8752 0.8752 0.7388 0.6091 0.6091 0.6342 0.5286 0.5286 0.0997 0.3932 0.3636 0.3377 0.3377 0.1648 0.1658 0.1684 0.1697 0.1937 0.1956 0.3194 0.3052 0.3052 0.2794 0.2794 0.2781 0.2593 0.2373 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47635711 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403577.58637406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69283690 PAW double counting = 61421.16532051 -59799.53063990 entropy T*S EENTRO = -0.00147152 eigenvalues EBANDS = -2543.57665346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22115003 eV energy without entropy = -416.21967852 energy(sigma->0) = -416.22065953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.2270666E-01 (-0.3190815E-04) number of electron 674.0000010 magnetization -0.0565166 augmentation part 200.1848091 magnetization -0.0265874 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.065654 electrons x Angstroem Tr[quadrupol] -14401.813432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -3.109221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10645E-01 rms(broyden)= 0.10645E-01 rms(prec ) = 0.14789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 24.5799 10.8268 2.9083 2.3838 2.3541 2.3541 1.6733 1.6733 1.3531 1.1192 1.1192 0.9965 0.9965 0.8848 0.8848 0.7267 0.7267 0.6136 0.6136 0.5433 0.5122 0.1005 0.3620 0.3620 0.3932 0.3730 0.3346 0.3346 0.3237 0.1657 0.1648 0.1685 0.1699 0.1938 0.1956 0.3063 0.2882 0.2745 0.2633 0.2578 0.2373 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54296389 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403577.44564262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67357038 PAW double counting = 61421.50017347 -59799.85900386 entropy T*S EENTRO = -0.00155561 eigenvalues EBANDS = -2543.79383673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24385670 eV energy without entropy = -416.24230108 energy(sigma->0) = -416.24333816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8924 total energy-change (2. order) :-0.5519370E-02 (-0.7331788E-05) number of electron 674.0000010 magnetization -0.0437604 augmentation part 200.1849963 magnetization -0.0212898 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.069367 electrons x Angstroem Tr[quadrupol] -14401.840527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction -3.285072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78712E-02 rms(broyden)= 0.78710E-02 rms(prec ) = 0.10864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 24.5534 11.1814 2.9345 2.6980 2.1861 2.1861 1.6777 1.6777 1.3420 1.3420 0.9421 0.9421 1.1120 1.0552 1.0552 0.8240 0.8240 0.6126 0.6126 0.5464 0.5192 0.5192 0.4864 0.1010 0.3922 0.3504 0.3504 0.3261 0.3261 0.3234 0.1648 0.1659 0.1685 0.1696 0.1937 0.1957 0.3051 0.2832 0.2771 0.2608 0.2373 0.2500 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36709822 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403578.23564491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66958497 PAW double counting = 61421.00400200 -59799.36385542 entropy T*S EENTRO = -0.00156072 eigenvalues EBANDS = -2542.82847458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24937607 eV energy without entropy = -416.24781534 energy(sigma->0) = -416.24885583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8848 total energy-change (2. order) :-0.3452049E-02 (-0.6285803E-05) number of electron 674.0000010 magnetization 0.0215881 augmentation part 200.1855047 magnetization 0.0363341 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.074489 electrons x Angstroem Tr[quadrupol] -14401.876602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -3.749888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57373E-02 rms(broyden)= 0.57371E-02 rms(prec ) = 0.76632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 18.2313 8.9784 3.0426 2.3615 1.6898 1.6898 1.4976 1.3859 1.3859 1.2769 1.2769 0.9220 0.9220 0.7924 0.7924 0.6827 0.6827 0.5358 0.5358 0.4988 0.1123 0.3866 0.3742 0.3459 0.1648 0.1699 0.1699 0.1671 0.1938 0.3199 0.3169 0.2198 0.2891 0.2891 0.2607 0.2607 0.2749 0.2391 0.2459 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90226082 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403579.44553517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66807061 PAW double counting = 61420.32637732 -59798.68868685 entropy T*S EENTRO = -0.00158609 eigenvalues EBANDS = -2541.15320314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25282812 eV energy without entropy = -416.25124203 energy(sigma->0) = -416.25229942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8987 total energy-change (2. order) :-0.8499545E-03 (-0.5291799E-05) number of electron 674.0000010 magnetization 0.0364126 augmentation part 200.1864908 magnetization 0.0353289 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.075155 electrons x Angstroem Tr[quadrupol] -14401.854342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -4.456111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36326E-02 rms(broyden)= 0.36323E-02 rms(prec ) = 0.47609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 18.0903 9.2886 3.4007 2.3570 1.6587 1.6587 1.7752 1.7752 1.2871 1.1487 1.1487 0.9104 0.9104 0.8846 0.8846 0.7126 0.6571 0.6571 0.5728 0.4989 0.1090 0.4052 0.3822 0.3567 0.1648 0.1667 0.1698 0.1698 0.1937 0.3242 0.3242 0.2192 0.3053 0.2587 0.2587 0.2390 0.2463 0.2427 0.2875 0.2814 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19603470 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403580.03772759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67077761 PAW double counting = 61420.62258058 -59798.98546235 entropy T*S EENTRO = -0.00158864 eigenvalues EBANDS = -2539.85776678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25367807 eV energy without entropy = -416.25208943 energy(sigma->0) = -416.25314852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7348 total energy-change (2. order) :-0.5658099E-03 (-0.2315701E-05) number of electron 674.0000010 magnetization 0.0196763 augmentation part 200.1859698 magnetization 0.0145585 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.078223 electrons x Angstroem Tr[quadrupol] -14401.850697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -5.338216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32655E-02 rms(broyden)= 0.32653E-02 rms(prec ) = 0.42515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 18.1298 9.3054 3.5881 2.3677 1.6733 1.6733 1.7855 1.7855 1.2070 1.2070 0.9196 0.9196 1.1096 1.1096 0.8888 0.8888 0.6727 0.6727 0.5456 0.5456 0.1124 0.4063 0.3754 0.3754 0.3588 0.1648 0.1666 0.1696 0.1696 0.1937 0.3242 0.3242 0.2192 0.2785 0.2785 0.3032 0.2864 0.2778 0.2503 0.2389 0.2462 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31391563 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403580.93826353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67270146 PAW double counting = 61420.71041005 -59799.07489116 entropy T*S EENTRO = -0.00160173 eigenvalues EBANDS = -2538.07598899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25424388 eV energy without entropy = -416.25264215 energy(sigma->0) = -416.25370997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7025 total energy-change (2. order) :-0.3767182E-03 (-0.1556325E-05) number of electron 674.0000010 magnetization 0.0037722 augmentation part 200.1858153 magnetization 0.0015218 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.081162 electrons x Angstroem Tr[quadrupol] -14401.872011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -5.780932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28836E-02 rms(broyden)= 0.28834E-02 rms(prec ) = 0.40679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 18.1518 9.3642 3.8487 2.3682 1.7142 1.7142 1.9230 1.7015 1.7015 1.1951 1.1951 1.1538 0.9143 0.9143 0.8362 0.8362 0.6697 0.6697 0.5763 0.5763 0.4408 0.4408 0.1099 0.3900 0.3623 0.1648 0.1667 0.1695 0.1695 0.1938 0.3446 0.3219 0.3219 0.2190 0.2937 0.2937 0.2722 0.2722 0.2777 0.2513 0.2389 0.2456 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87118605 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403581.72091966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67374378 PAW double counting = 61420.61805583 -59798.98427544 entropy T*S EENTRO = -0.00160650 eigenvalues EBANDS = -2536.85027905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25462060 eV energy without entropy = -416.25301409 energy(sigma->0) = -416.25408510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7085 total energy-change (2. order) :-0.4931268E-03 (-0.1564799E-05) number of electron 674.0000010 magnetization 0.0006138 augmentation part 200.1858642 magnetization 0.0010123 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.083700 electrons x Angstroem Tr[quadrupol] -14401.901313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -5.961709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19624E-02 rms(broyden)= 0.19621E-02 rms(prec ) = 0.27761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 18.2658 9.9323 4.0842 2.3673 1.7107 1.7107 2.0194 1.8567 1.8567 1.2673 1.2673 0.9176 0.9176 1.0837 0.8453 0.8453 0.7302 0.6574 0.6574 0.5569 0.5569 0.4236 0.1135 0.3970 0.3823 0.3586 0.1649 0.1662 0.1691 0.1691 0.1936 0.3295 0.3237 0.2188 0.3086 0.2746 0.2746 0.2864 0.2818 0.2534 0.2534 0.2388 0.2452 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.69039720 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403582.39397484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67430308 PAW double counting = 61420.37817366 -59798.74455476 entropy T*S EENTRO = -0.00160229 eigenvalues EBANDS = -2535.99733017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25511372 eV energy without entropy = -416.25351144 energy(sigma->0) = -416.25457963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6833 total energy-change (2. order) :-0.5906040E-03 (-0.1301280E-05) number of electron 674.0000010 magnetization 0.0000822 augmentation part 200.1859497 magnetization 0.0005351 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.085087 electrons x Angstroem Tr[quadrupol] -14401.967318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -5.045006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80803E-03 rms(broyden)= 0.80734E-03 rms(prec ) = 0.10297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 14.0502 9.6218 3.9139 1.9301 1.9301 2.2185 1.8941 1.8941 1.6193 0.9863 0.9863 1.0305 0.9639 0.9639 0.7038 0.7038 0.6088 0.5967 0.4757 0.0856 0.4447 0.3901 0.3776 0.3536 0.3278 0.1649 0.1659 0.1700 0.1687 0.2083 0.3043 0.2956 0.2727 0.2727 0.2799 0.2566 0.2362 0.2454 0.2414 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.60709311 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403582.77591102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67425966 PAW double counting = 61420.16776741 -59798.53302829 entropy T*S EENTRO = -0.00160435 eigenvalues EBANDS = -2536.53375524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25570433 eV energy without entropy = -416.25409998 energy(sigma->0) = -416.25516955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) :-0.3159745E-03 (-0.5991587E-06) number of electron 674.0000010 magnetization 0.0010595 augmentation part 200.1860055 magnetization 0.0014153 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.085876 electrons x Angstroem Tr[quadrupol] -14402.003048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -4.579378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61358E-03 rms(broyden)= 0.61274E-03 rms(prec ) = 0.68997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 14.3091 10.6741 3.9150 1.9285 1.9285 2.3436 1.9908 1.7949 1.7949 0.9869 0.9869 1.0207 0.9532 0.9532 0.7153 0.7153 0.6741 0.5994 0.4989 0.0779 0.4644 0.4035 0.3773 0.3536 0.1649 0.1662 0.1693 0.1693 0.2083 0.3298 0.3047 0.2966 0.2966 0.2760 0.2760 0.2756 0.2539 0.2333 0.2425 0.2425 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07271690 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.04204511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67434943 PAW double counting = 61420.11337776 -59798.47870212 entropy T*S EENTRO = -0.00160535 eigenvalues EBANDS = -2536.73358619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25602030 eV energy without entropy = -416.25441495 energy(sigma->0) = -416.25548519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4392 total energy-change (2. order) :-0.1867994E-03 (-0.2696464E-06) number of electron 674.0000010 magnetization 0.0003452 augmentation part 200.1859271 magnetization 0.0006183 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.086402 electrons x Angstroem Tr[quadrupol] -14402.022453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -4.349617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30751E-03 rms(broyden)= 0.30595E-03 rms(prec ) = 0.37007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 14.4117 10.8943 3.9572 2.4724 1.9066 1.9066 2.0352 1.7529 1.7529 0.9813 0.9813 1.0560 1.0560 0.9958 0.9009 0.7107 0.7107 0.5831 0.5831 0.0790 0.4758 0.4758 0.3803 0.3803 0.3512 0.1649 0.1665 0.1698 0.1686 0.2071 0.3207 0.3012 0.3012 0.2226 0.2748 0.2748 0.2774 0.2570 0.2527 0.2368 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.30247530 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.21007504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67446425 PAW double counting = 61420.12539984 -59798.49030336 entropy T*S EENTRO = -0.00160471 eigenvalues EBANDS = -2536.79603776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25620710 eV energy without entropy = -416.25460239 energy(sigma->0) = -416.25567220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.9215202E-04 (-0.1199588E-06) number of electron 674.0000010 magnetization 0.0014143 augmentation part 200.1859313 magnetization 0.0016924 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.087242 electrons x Angstroem Tr[quadrupol] -14402.019199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -4.652185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33231E-03 rms(broyden)= 0.33086E-03 rms(prec ) = 0.42995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 14.4575 10.9682 3.9732 2.4774 1.8787 1.8787 2.1076 2.1076 1.6378 1.1857 1.1857 0.9766 0.9766 0.9838 0.8100 0.8100 0.6724 0.6724 0.6021 0.5015 0.5015 0.0698 0.4223 0.3891 0.3680 0.3511 0.1649 0.1667 0.1699 0.1684 0.3226 0.1995 0.2112 0.3029 0.2940 0.2882 0.2762 0.2732 0.2361 0.2523 0.2523 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99990328 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.43742794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67469230 PAW double counting = 61420.10168382 -59798.46685161 entropy T*S EENTRO = -0.00160610 eigenvalues EBANDS = -2536.26616740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25629925 eV energy without entropy = -416.25469316 energy(sigma->0) = -416.25576389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3439 total energy-change (2. order) :-0.1022345E-03 (-0.7885155E-07) number of electron 674.0000010 magnetization 0.0015984 augmentation part 200.1859355 magnetization 0.0016532 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.087763 electrons x Angstroem Tr[quadrupol] -14402.011971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction -4.941800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34569E-03 rms(broyden)= 0.34431E-03 rms(prec ) = 0.48735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 14.7565 10.9392 4.1694 2.4476 2.3298 2.3298 1.8703 1.8703 1.4935 1.4935 1.2474 0.9925 0.9925 1.0269 0.8430 0.8430 0.7210 0.7210 0.6066 0.6066 0.0659 0.4822 0.4822 0.3851 0.3771 0.3593 0.3329 0.1648 0.1668 0.1696 0.1684 0.1869 0.2053 0.3187 0.3004 0.3004 0.2773 0.2773 0.2730 0.2344 0.2519 0.2412 0.2421 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71028524 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.57306586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67476031 PAW double counting = 61420.07677222 -59798.44163584 entropy T*S EENTRO = -0.00160362 eigenvalues EBANDS = -2535.84138833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25640149 eV energy without entropy = -416.25479787 energy(sigma->0) = -416.25586695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4310 total energy-change (2. order) :-0.9690157E-04 (-0.1228368E-06) number of electron 674.0000010 magnetization -0.0014544 augmentation part 200.1859505 magnetization -0.0016158 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.087190 electrons x Angstroem Tr[quadrupol] -14402.178956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -1.787864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84224E-03 rms(broyden)= 0.84162E-03 rms(prec ) = 0.12342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 11.3958 8.5413 4.0769 2.5804 2.5804 2.0227 1.6240 1.6240 1.1084 1.1084 1.0597 0.7684 0.7684 0.8865 0.8865 0.8913 0.0286 0.6808 0.6606 0.5996 0.5329 0.5046 0.3777 0.3539 0.1646 0.1666 0.1686 0.1871 0.1974 0.3288 0.3190 0.3036 0.2828 0.2828 0.2733 0.2525 0.2525 0.2405 0.2405 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86422496 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.76019080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67492008 PAW double counting = 61420.05540606 -59798.42021799 entropy T*S EENTRO = -0.00160192 eigenvalues EBANDS = -2538.80851317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25649839 eV energy without entropy = -416.25489647 energy(sigma->0) = -416.25596442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.5247135E-04 (-0.2135591E-07) number of electron 674.0000010 magnetization -0.0012776 augmentation part 200.1859611 magnetization -0.0007299 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.087459 electrons x Angstroem Tr[quadrupol] -14402.249303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -0.488649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33912E-03 rms(broyden)= 0.33771E-03 rms(prec ) = 0.48858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 11.4757 8.5364 4.0685 3.0334 2.5703 2.0282 1.6812 1.6812 1.0977 1.0977 0.9407 0.9407 0.9490 0.9490 0.7333 0.7333 0.8207 0.0267 0.6634 0.6129 0.5757 0.5084 0.5084 0.3774 0.3534 0.1646 0.1686 0.1664 0.1954 0.1872 0.3298 0.3214 0.3042 0.2842 0.2799 0.2734 0.2507 0.2507 0.2409 0.2409 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16343830 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.82359785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67486166 PAW double counting = 61420.03807153 -59798.40286880 entropy T*S EENTRO = -0.00160195 eigenvalues EBANDS = -2540.04432814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25655086 eV energy without entropy = -416.25494891 energy(sigma->0) = -416.25601688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2921 total energy-change (2. order) :-0.3736490E-04 (-0.3055202E-07) number of electron 674.0000010 magnetization 0.0001051 augmentation part 200.1859363 magnetization 0.0005665 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.088020 electrons x Angstroem Tr[quadrupol] -14402.278632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 0.033454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35558E-03 rms(broyden)= 0.35419E-03 rms(prec ) = 0.50977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 11.4934 8.5918 4.7828 3.4251 2.4749 2.0320 1.6617 1.6617 1.0995 1.0995 1.2084 0.7921 0.7921 0.9893 0.8899 0.8899 0.8999 0.7381 0.0128 0.6457 0.6135 0.5649 0.4922 0.4080 0.3781 0.3522 0.1646 0.1686 0.1664 0.1869 0.1952 0.3248 0.3054 0.2993 0.2822 0.2822 0.2732 0.2407 0.2407 0.2474 0.2474 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68553819 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.86477061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67488373 PAW double counting = 61420.04142409 -59798.40611240 entropy T*S EENTRO = -0.00160380 eigenvalues EBANDS = -2540.52542182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25658823 eV energy without entropy = -416.25498443 energy(sigma->0) = -416.25605363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3272 total energy-change (2. order) :-0.1755892E-04 (-0.4690635E-07) number of electron 674.0000010 magnetization 0.0000615 augmentation part 200.1859093 magnetization 0.0001500 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.088549 electrons x Angstroem Tr[quadrupol] -14402.283075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 0.033655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48056E-03 rms(broyden)= 0.47956E-03 rms(prec ) = 0.71467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 11.5330 8.6598 4.9726 3.4640 2.4887 2.0515 1.6293 1.6293 1.1082 1.1082 1.3087 1.0566 0.8105 0.8105 0.8934 0.8934 0.8614 0.7377 0.6687 0.0125 0.5933 0.5933 0.5166 0.4877 0.3910 0.3627 0.3422 0.1646 0.1664 0.1685 0.1866 0.1944 0.3192 0.3049 0.2978 0.2814 0.2814 0.2752 0.2405 0.2405 0.2472 0.2472 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68573628 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.94236947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67501207 PAW double counting = 61420.04361860 -59798.40827379 entropy T*S EENTRO = -0.00160438 eigenvalues EBANDS = -2540.44819949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25660579 eV energy without entropy = -416.25500140 energy(sigma->0) = -416.25607099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2366 total energy-change (2. order) :-0.3894231E-05 (-0.6327756E-08) number of electron 674.0000010 magnetization 0.0000615 augmentation part 200.1859093 magnetization 0.0001500 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.088742 electrons x Angstroem Tr[quadrupol] -14402.285077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction 0.033728 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68580883 Ewald energy TEWEN = 353676.18884108 -Hartree energ DENC = -403583.97374656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67506046 PAW double counting = 61420.04251527 -59798.40723890 entropy T*S EENTRO = -0.00160429 eigenvalues EBANDS = -2540.41687889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25660968 eV energy without entropy = -416.25500539 energy(sigma->0) = -416.25607492 -------------------------------------------------------------------------------------------------------- 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 -73.8701 2 -73.8625 3 -73.8631 4 -73.8730 5 -73.8707 6 -73.8735 7 -73.8670 8 -73.8751 9 -73.8802 10 -73.8608 11 -73.8719 12 -73.8594 13 -73.8762 14 -73.8693 15 -73.8744 16 -73.8644 17 -74.3836 18 -74.3965 19 -74.3813 20 -74.3844 21 -74.3825 22 -74.3961 23 -74.3806 24 -74.4009 25 -74.3862 26 -74.3844 27 -74.3873 28 -74.3838 29 -74.3952 30 -74.3915 31 -74.3919 32 -74.3946 33 -74.4107 34 -74.3845 35 -74.4093 36 -74.3901 37 -74.3828 38 -74.3743 39 -74.3860 40 -74.3869 41 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72173 E6 (eV) : -19.9456 E8 (eV) : -17.7761 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389160.50729388584.35939************ -379.81133 -186.59534 -25.73927 Hartree399419.76678398956.71045************ -269.05793 -168.60717 19.19241 E(xc) -2990.92828 -2991.11295 -3009.60369 -0.46671 -0.27783 -0.17020 Local ************************806693.73809 631.77599 352.08141 -1.08358 n-local 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vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.780E+00 -.126E+00 0.287E+04 0.764E+00 0.152E+00 -.287E+04 0.176E-01 -.269E-01 -.103E+01 0.204E-03 -.901E-04 -.963E-02 0.281E+00 -.815E+00 0.287E+04 -.270E+00 0.804E+00 -.287E+04 -.964E-02 0.894E-02 -.101E+01 0.215E-03 0.128E-03 -.961E-02 -.110E+00 -.958E+00 0.288E+04 0.134E+00 0.969E+00 -.287E+04 -.229E-01 -.114E-01 -.103E+01 0.177E-03 -.758E-04 -.948E-02 0.112E+01 -.201E+01 0.287E+04 -.111E+01 0.201E+01 -.287E+04 -.685E-02 -.149E-02 -.103E+01 0.361E-04 0.147E-03 -.970E-02 0.936E+00 0.163E+01 0.287E+04 -.945E+00 -.160E+01 -.287E+04 0.111E-01 -.250E-01 -.104E+01 0.914E-04 0.205E-03 -.973E-02 0.530E+00 0.139E+01 0.287E+04 -.521E+00 -.137E+01 -.286E+04 -.840E-02 -.213E-01 -.108E+01 0.150E-03 0.166E-03 -.985E-02 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-.104E+02 0.208E-03 0.460E-04 0.588E-02 ----------------------------------------------------------------------------------------------- -.704E+02 -.500E+02 -.286E+01 -.227E-12 0.284E-13 0.773E-11 0.704E+02 0.500E+02 0.417E+01 0.316E-03 -.225E-03 -.132E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00210 6.36546 0.01819 0.002065 -0.000742 -0.008669 9.61882 8.76638 0.01605 0.001760 -0.001729 -0.004338 8.23241 6.36656 0.01695 0.001534 -0.000955 -0.008785 6.84462 8.76665 0.02530 0.000883 -0.001649 -0.006242 12.38746 3.96439 0.01958 0.002172 -0.000243 -0.007582 11.00381 1.56232 0.03030 0.001045 -0.000389 -0.003953 9.61789 3.96418 0.02026 0.001404 -0.000366 -0.008926 2.68873 1.56535 0.01956 0.001220 0.000528 -0.007358 15.16062 8.76613 0.03102 0.002096 -0.001130 -0.004455 13.77256 6.36715 0.01603 0.002950 -0.000635 -0.004628 12.38767 8.76581 0.02334 0.002361 -0.001036 -0.004682 5.45943 6.36630 0.01475 0.001910 0.000562 -0.007363 8.23118 1.56260 0.02567 0.001855 -0.000815 -0.006228 6.84682 3.96367 0.01827 0.001525 -0.000269 -0.012595 5.45998 1.56285 0.02351 0.001143 -0.000464 -0.009312 4.07342 3.96408 0.01348 0.000576 -0.000824 -0.011514 12.38801 7.16077 2.31593 0.002310 -0.000831 -0.007371 11.00333 4.75742 2.31467 0.001855 -0.001355 -0.014309 9.61833 7.16398 2.31157 0.000348 -0.004015 -0.005739 13.77443 4.76006 2.30628 -0.000756 -0.000585 -0.008874 11.00339 9.56113 2.32211 0.002295 0.001013 -0.007841 4.07613 2.36117 2.31555 -0.001698 0.000544 -0.011669 8.23379 9.56574 2.31269 -0.002005 -0.000860 -0.011469 12.39231 2.35784 2.32057 -0.007251 0.003793 -0.005607 8.23099 4.76029 2.30974 -0.001636 -0.000584 -0.010410 6.84350 7.16071 2.31290 0.000525 -0.000599 -0.004935 5.45806 4.75932 2.30421 -0.002821 -0.000644 -0.017560 15.16060 7.15887 2.31639 0.000254 0.000430 -0.004063 9.61867 2.35617 2.32059 -0.000620 0.002509 -0.008637 13.77375 9.56038 2.32558 0.001925 -0.000345 -0.006448 6.84541 2.35876 2.31839 0.002332 0.000460 -0.012299 16.54708 9.55456 2.33379 -0.001581 -0.000147 -0.006537 5.45940 3.15125 4.56629 -0.003020 -0.003768 -0.017437 4.06863 5.55283 4.55352 -0.001498 -0.000625 -0.002322 2.68245 3.15205 4.57036 -0.008127 -0.002083 -0.015462 12.38366 5.55086 4.56567 -0.001093 0.001753 -0.008836 6.84644 0.75611 4.58398 -0.001209 0.000060 -0.009626 11.00230 7.95656 4.57751 -0.001658 -0.001659 -0.009719 4.07235 0.75771 4.57873 -0.002280 -0.003134 -0.011680 13.77342 7.96131 4.57578 -0.000880 -0.000383 -0.005990 9.62052 5.55278 4.56230 -0.011945 0.004523 0.003901 8.23887 3.15130 4.56756 0.000602 0.001006 -0.015628 6.84344 5.55514 4.55466 0.003074 0.008184 -0.001860 11.00365 3.14749 4.57690 -0.003718 0.002667 -0.006215 8.23090 7.96988 4.55959 0.000571 -0.015594 0.012695 1.29923 0.75415 4.58333 -0.000977 -0.002018 -0.010716 5.45884 7.94888 4.59086 -0.000020 0.000148 -0.005675 9.61796 0.75224 4.58840 0.001000 -0.001203 -0.007656 6.84506 3.93528 6.83240 -0.026068 -0.000975 -0.064297 5.45605 1.54316 6.88065 -0.001544 -0.003708 -0.011276 4.05297 3.93531 6.83518 -0.006298 -0.009841 -0.022852 8.23063 1.54799 6.88596 0.000378 -0.004058 -0.026523 5.45220 6.34510 6.85286 0.005794 0.005212 -0.018700 15.15286 8.75363 6.88934 -0.001271 -0.002977 -0.006118 13.75189 6.35774 6.84024 0.000446 -0.003848 -0.003271 12.38336 8.75521 6.88293 -0.000895 -0.002139 -0.007758 2.67937 1.54394 6.88024 -0.001581 -0.000721 -0.013027 12.37773 3.94908 6.87332 0.000701 -0.000113 -0.007836 10.99796 1.54898 6.88710 -0.004568 0.001175 -0.010153 9.62068 3.94736 6.87212 0.037022 -0.008164 -0.104188 9.61557 8.75607 6.87575 -0.009680 -0.013158 -0.010592 8.24396 6.36702 6.82620 -0.003924 0.049165 -0.074475 6.84579 8.75510 6.88097 0.003777 -0.014689 -0.008226 11.00019 6.35287 6.87354 -0.012562 -0.004493 -0.003767 8.21864 3.84931 9.62807 -0.289568 0.688007 -0.291251 8.28372 5.44650 8.80845 0.575250 0.743434 -0.285036 5.54073 4.89341 9.60585 0.133077 -0.001331 0.105162 4.69026 6.19457 9.59942 -0.089209 0.118795 0.164797 7.73764 4.93855 9.45437 -0.370862 -1.159125 -0.087858 4.73652 5.29867 9.22429 -0.070918 0.074890 -0.031855 8.50475 3.27719 10.77374 -0.321331 0.286499 0.743685 6.39428 4.39507 11.56453 0.068595 -0.047742 0.263293 7.82879 4.53364 11.37145 0.396441 -0.666596 0.184746 ----------------------------------------------------------------------------------- total drift: -0.000340 0.000164 -0.013044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9783420239 eV energy without entropy= -453.9767377363 energy(sigma->0) = -453.97780726 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.198 7.837 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.217 7.804 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.792 52 0.375 0.214 7.203 7.792 53 0.362 0.215 7.207 7.785 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.210 7.803 61 0.376 0.216 7.202 7.793 62 0.383 0.226 7.218 7.827 63 0.374 0.213 7.205 7.793 64 0.375 0.216 7.203 7.794 65 0.985 0.751 0.338 2.073 66 1.160 0.690 0.347 2.197 67 1.163 0.643 0.352 2.158 68 1.181 0.632 0.354 2.166 69 0.151 0.634 0.000 0.785 70 0.147 0.639 0.000 0.787 71 0.153 0.625 0.000 0.779 72 0.154 0.625 0.000 0.779 73 0.528 0.676 0.097 1.300 -------------------------------------------------- tot 29.31 21.53 462.35 513.19 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): 5880.334 User time (sec): 4937.404 System time (sec): 942.930 Elapsed time (sec): 5886.238 Maximum memory used (kb): 222616. Average memory used (kb): N/A Minor page faults: 191001 Major page faults: 0 Voluntary context switches: 3578