vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:03:43 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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80 19 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 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 15 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 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 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 25 2.77 17 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 20 2.77 24 2.77 21 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 18 2.77 42 2.77 27 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 47 2.78 23 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77 47 2.77 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 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 25 2.77 21 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 46 2.77 34 2.77 36 2.77 33 2.77 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 21 2.77 38 2.77 42 2.77 39 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 46 2.77 37 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 42 2.78 34 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77 34 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.72 33 2.77 52 2.77 50 2.77 42 2.78 53 2.78 60 2.79 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 53 2.79 49 2.79 33 2.79 34 2.80 52 0.662 0.162 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 51 2.79 43 2.79 62 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 66 2.78 49 2.79 42 2.79 41 2.80 62 2.80 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.234- 66 2.14 61 2.74 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79 60 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.414 0.322- 69 0.97 66 1.57 66 0.455 0.563 0.300- 69 0.97 65 1.57 62 2.14 49 2.72 60 2.78 67 0.248 0.507 0.328- 70 0.98 68 1.53 68 0.105 0.639 0.328- 70 0.97 67 1.53 69 0.442 0.496 0.318- 66 0.97 65 0.97 70 0.151 0.541 0.319- 68 0.97 67 0.98 71 0.600 0.360 0.380- 72 0.340 0.490 0.394- 73 0.479 0.431 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660877710 0.663063740 0.000650080 0.411098510 0.913024220 0.000521580 0.411023430 0.663107520 0.000580470 0.160823850 0.913109690 0.000806740 0.910909140 0.412910770 0.000686400 0.911202230 0.162721490 0.001013020 0.661123210 0.412880140 0.000705360 0.161074080 0.163096880 0.000780790 0.910896740 0.913027540 0.000971400 0.910617300 0.663186260 0.000534370 0.660884430 0.912925520 0.000748300 0.160843450 0.663082590 0.000483110 0.661095870 0.162686360 0.000882450 0.411181850 0.412790200 0.000615420 0.411093910 0.162822140 0.000912330 0.161025540 0.412836160 0.000576700 0.744489890 0.745870780 0.079764800 0.744855690 0.495600780 0.079661730 0.494574540 0.746194320 0.079589040 0.994568850 0.495859840 0.079459450 0.494690330 0.995797780 0.079942610 0.244952030 0.246218380 0.079963230 0.244654740 0.996399690 0.079612560 0.995110560 0.245806800 0.079945160 0.494698770 0.495820990 0.079428100 0.244406790 0.745952150 0.079489590 0.244611600 0.495756340 0.079362030 0.994568170 0.745704990 0.079643060 0.744923750 0.245478520 0.079837680 0.744474790 0.995809940 0.080028280 0.494654680 0.245833650 0.079888190 0.994869260 0.995440580 0.080226190 0.328474370 0.328682740 0.157537430 0.077881080 0.578557390 0.156722250 0.078264630 0.328603580 0.157604350 0.828024430 0.578290620 0.157247110 0.578093180 0.078876780 0.157859680 0.577991480 0.828967970 0.157624730 0.327929680 0.079211760 0.157730360 0.827789990 0.829385420 0.157478360 0.578822800 0.578590750 0.156953620 0.579008340 0.328382650 0.157184040 0.328358770 0.578833510 0.156567470 0.829141850 0.327736170 0.157445350 0.327145290 0.830730140 0.156837590 0.078070500 0.078939690 0.157817850 0.078148590 0.828768150 0.157659790 0.828363800 0.078615340 0.157920340 0.411900680 0.411137760 0.235346690 0.411687460 0.160990260 0.237059480 0.160041570 0.411509930 0.235839300 0.661859270 0.161502050 0.236986140 0.161177760 0.662509370 0.235106590 0.911075530 0.911990010 0.237151750 0.909537120 0.662719090 0.235552100 0.661186580 0.912097770 0.237026790 0.161305420 0.161285850 0.237037690 0.910971960 0.411682490 0.236714150 0.911539850 0.161509500 0.237176080 0.663237390 0.411360210 0.235825920 0.411342430 0.912432040 0.236793230 0.411710320 0.664863700 0.234298280 0.161534250 0.912354600 0.236884530 0.661481600 0.662134310 0.236680420 0.533484880 0.414450130 0.321781420 0.454690350 0.563391590 0.299855230 0.247786870 0.507029440 0.328311880 0.104570590 0.639208370 0.327563360 0.441887490 0.496419720 0.317655310 0.151127860 0.541124900 0.319433070 0.599915670 0.359512300 0.380125810 0.340043740 0.489928570 0.393728540 0.478683040 0.431186120 0.410347050 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66087771 0.66306374 0.00065008 0.41109851 0.91302422 0.00052158 0.41102343 0.66310752 0.00058047 0.16082385 0.91310969 0.00080674 0.91090914 0.41291077 0.00068640 0.91120223 0.16272149 0.00101302 0.66112321 0.41288014 0.00070536 0.16107408 0.16309688 0.00078079 0.91089674 0.91302754 0.00097140 0.91061730 0.66318626 0.00053437 0.66088443 0.91292552 0.00074830 0.16084345 0.66308259 0.00048311 0.66109587 0.16268636 0.00088245 0.41118185 0.41279020 0.00061542 0.41109391 0.16282214 0.00091233 0.16102554 0.41283616 0.00057670 0.74448989 0.74587078 0.07976480 0.74485569 0.49560078 0.07966173 0.49457454 0.74619432 0.07958904 0.99456885 0.49585984 0.07945945 0.49469033 0.99579778 0.07994261 0.24495203 0.24621838 0.07996323 0.24465474 0.99639969 0.07961256 0.99511056 0.24580680 0.07994516 0.49469877 0.49582099 0.07942810 0.24440679 0.74595215 0.07948959 0.24461160 0.49575634 0.07936203 0.99456817 0.74570499 0.07964306 0.74492375 0.24547852 0.07983768 0.74447479 0.99580994 0.08002828 0.49465468 0.24583365 0.07988819 0.99486926 0.99544058 0.08022619 0.32847437 0.32868274 0.15753743 0.07788108 0.57855739 0.15672225 0.07826463 0.32860358 0.15760435 0.82802443 0.57829062 0.15724711 0.57809318 0.07887678 0.15785968 0.57799148 0.82896797 0.15762473 0.32792968 0.07921176 0.15773036 0.82778999 0.82938542 0.15747836 0.57882280 0.57859075 0.15695362 0.57900834 0.32838265 0.15718404 0.32835877 0.57883351 0.15656747 0.82914185 0.32773617 0.15744535 0.32714529 0.83073014 0.15683759 0.07807050 0.07893969 0.15781785 0.07814859 0.82876815 0.15765979 0.82836380 0.07861534 0.15792034 0.41190068 0.41113776 0.23534669 0.41168746 0.16099026 0.23705948 0.16004157 0.41150993 0.23583930 0.66185927 0.16150205 0.23698614 0.16117776 0.66250937 0.23510659 0.91107553 0.91199001 0.23715175 0.90953712 0.66271909 0.23555210 0.66118658 0.91209777 0.23702679 0.16130542 0.16128585 0.23703769 0.91097196 0.41168249 0.23671415 0.91153985 0.16150950 0.23717608 0.66323739 0.41136021 0.23582592 0.41134243 0.91243204 0.23679323 0.41171032 0.66486370 0.23429828 0.16153425 0.91235460 0.23688453 0.66148160 0.66213431 0.23668042 0.53348488 0.41445013 0.32178142 0.45469035 0.56339159 0.29985523 0.24778687 0.50702944 0.32831188 0.10457059 0.63920837 0.32756336 0.44188749 0.49641972 0.31765531 0.15112786 0.54112490 0.31943307 0.59991567 0.35951230 0.38012581 0.34004374 0.48992857 0.39372854 0.47868304 0.43118612 0.41034705 position of ions in cartesian coordinates (Angst): 11.00274467 6.36643066 0.01888639 9.61911111 8.76643532 0.01515316 8.23287817 6.36685102 0.01686405 6.84481501 8.76725596 0.02343774 12.38810761 3.96457780 0.01994158 11.00444549 1.56237632 0.02943067 9.61858641 3.96428371 0.02049241 2.68993135 1.56598064 0.02268383 15.16034206 8.76646720 0.02822151 13.77226148 6.36760704 0.01552474 12.38791527 8.76548765 0.02173992 5.45901978 6.36661165 0.01403551 8.23134678 1.56203901 0.02563730 6.84701320 3.96342015 0.01787944 5.46035296 1.56334271 0.02650539 4.07381021 3.96386143 0.01675453 12.38878109 7.16150547 2.31735982 11.00547764 4.75852895 2.31436539 9.61978835 7.16461195 2.31225357 13.77545833 4.76101632 2.30848866 11.00473622 9.56118867 2.32252563 4.08065753 2.36407475 2.32312469 8.23595352 9.56696793 2.31293688 12.39530788 2.36012295 2.32259971 8.23323383 4.76064330 2.30757787 6.84486130 7.16228675 2.30936430 5.46018423 4.76002256 2.30565838 15.16045470 7.15991363 2.31382298 9.61969216 2.35697096 2.31947716 13.77413873 9.56130543 2.32501455 6.84695288 2.36038075 2.32094460 16.54818942 9.55775900 2.33076431 5.46379828 3.15585931 4.57684229 4.07066320 5.55503986 4.55315935 2.68930932 3.15509925 4.57878648 12.38594800 5.55247846 4.56840780 6.84651018 0.75733828 4.58620443 11.00347508 7.95936617 4.57937857 4.07482964 0.76055460 4.58244738 13.77528006 7.96337433 4.57512617 9.62473843 5.55536017 4.55988120 8.23977959 3.15297798 4.56657546 6.84921473 5.55769104 4.54866262 11.00940084 3.14677078 4.57416715 8.23213718 7.97628571 4.55651025 1.30315792 0.75794231 4.58498917 5.46065970 7.95744759 4.58039715 9.61978601 0.75482805 4.58796675 6.84582258 3.94755418 6.83738896 5.45677866 1.54575385 6.88714964 4.05554915 3.95112759 6.85170047 8.23324535 1.55066782 6.88501893 5.45954862 6.36110786 6.83041347 15.15657279 8.75650531 6.88983030 13.75769590 6.36312149 6.84335661 12.38667658 8.75753998 6.88619992 2.68245684 1.54859197 6.88651659 12.38199518 3.95278443 6.87711697 11.00147005 1.55073935 6.89053715 9.63360046 3.94969005 6.85131175 9.61853271 8.76074948 6.87941443 8.25022894 6.38371304 6.80693012 6.84850534 8.76000594 6.88206692 11.00428769 6.35750671 6.87613703 8.21217629 3.97935803 9.34852633 8.16423871 5.40942488 8.71151763 5.55787999 4.86826164 9.53825194 4.70278273 6.13738246 9.51650563 7.65103953 4.76639203 9.22865288 4.67523775 5.19563045 9.28030110 8.64414268 3.45187045 11.04357158 6.48592479 4.70406702 11.43876369 7.69736893 4.14004924 11.92157149 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4619 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227581E+04 (-0.2538618E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14422.497049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634830 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403543.54606641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87987084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00026679 eigenvalues EBANDS = 2466.57400783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.58066227 eV energy without entropy = 4227.58039548 energy(sigma->0) = 4227.58057334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.4330033E+04 (-0.3924129E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14422.497049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634830 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403543.54606641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87987084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00005770 eigenvalues EBANDS = -1863.45819446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.45186450 eV energy without entropy = -102.45180681 energy(sigma->0) = -102.45184527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3245796E+03 (-0.3029987E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14422.497049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634830 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403543.54606641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87987084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00924901 eigenvalues EBANDS = -2188.04706021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.03142355 eV energy without entropy = -427.04067256 energy(sigma->0) = -427.03450655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8522493E+01 (-0.8421910E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14422.497049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634830 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403543.54606641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87987084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063296 eigenvalues EBANDS = -2196.57093751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55391690 eV energy without entropy = -435.56454986 energy(sigma->0) = -435.55746122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2925321E+00 (-0.2917537E+00) number of electron 674.0000009 magnetization 69.8708860 augmentation part 188.3515232 magnetization 53.6346869 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14422.497049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99971E+01 rms(broyden)= 0.99967E+01 rms(prec ) = 0.10073E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634830 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403543.54606641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87987084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01071650 eigenvalues EBANDS = -2196.86355314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.84644900 eV energy without entropy = -435.85716549 energy(sigma->0) = -435.85002116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.4656362E+02 (-0.1121132E+02) number of electron 674.0000009 magnetization 67.2262822 augmentation part 199.4203432 magnetization 50.5088569 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.834837 electrons x Angstroem Tr[quadrupol] -14409.720629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020390 eV added-field ion interaction 9.516901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73804E+01 rms(broyden)= 0.73797E+01 rms(prec ) = 0.79464E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.14880366 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -402712.61364445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.52810563 PAW double counting = 52113.23510202 -50405.22821334 entropy T*S EENTRO = 0.00828315 eigenvalues EBANDS = -2905.52557974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.28283188 eV energy without entropy = -389.29111502 energy(sigma->0) = -389.28559293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.4343846E+03 (-0.4730692E+02) number of electron 674.0000008 magnetization 65.7315244 augmentation part 181.4599306 magnetization 46.3091267 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.682563 electrons x Angstroem Tr[quadrupol] -14429.787204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.306456 eV added-field ion interaction -76.179288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15164E+02 rms(broyden)= 0.15164E+02 rms(prec ) = 0.20492E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5925 1.0431 0.1418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.16654918 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403506.11971995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.96544695 PAW double counting = 55950.88913256 -54274.68537622 entropy T*S EENTRO = 0.01029780 eigenvalues EBANDS = -2420.05810054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.66745901 eV energy without entropy = -823.67775682 energy(sigma->0) = -823.67089161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9987 total energy-change (2. order) : 0.3264420E+03 (-0.1118507E+02) number of electron 674.0000009 magnetization 62.8521469 augmentation part 195.5215077 magnetization 50.9079058 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.695253 electrons x Angstroem Tr[quadrupol] -14425.710094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.084077 eV added-field ion interaction 39.557464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91838E+01 rms(broyden)= 0.91834E+01 rms(prec ) = 0.10284E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6185 1.3766 0.3157 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.12567960 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403304.76766310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09315227 PAW double counting = 57910.77208683 -56258.95665678 entropy T*S EENTRO = -0.00470237 eigenvalues EBANDS = -2387.65163686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.22542921 eV energy without entropy = -497.22072684 energy(sigma->0) = -497.22386175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.6667289E+02 (-0.6686033E+01) number of electron 674.0000009 magnetization 59.9803062 augmentation part 199.3870517 magnetization 50.0581686 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.966921 electrons x Angstroem Tr[quadrupol] -14406.418266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027352 eV added-field ion interaction -28.332276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62602E+01 rms(broyden)= 0.62597E+01 rms(prec ) = 0.86053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 1.7004 0.6816 0.3655 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.29266419 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -402690.98258883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.67776230 PAW double counting = 60757.73847694 -59136.35560214 entropy T*S EENTRO = 0.00136006 eigenvalues EBANDS = -2841.08892736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.55254363 eV energy without entropy = -430.55390369 energy(sigma->0) = -430.55299698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) : 0.5497717E+02 (-0.3929737E+01) number of electron 674.0000009 magnetization 57.7918032 augmentation part 200.0367871 magnetization 41.6306472 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.030116 electrons x Angstroem Tr[quadrupol] -14432.544477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.120573 eV added-field ion interaction -71.599770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30826E+01 rms(broyden)= 0.30825E+01 rms(prec ) = 0.43318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7206 1.8210 0.6574 0.6574 0.3444 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.93194905 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403334.75984262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.86478194 PAW double counting = 61308.45187389 -59681.01629892 entropy T*S EENTRO = 0.01335621 eigenvalues EBANDS = -2109.22550749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57537673 eV energy without entropy = -375.58873294 energy(sigma->0) = -375.57982880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10436 total energy-change (2. order) :-0.1548070E+02 (-0.2015231E+01) number of electron 674.0000009 magnetization 56.3431257 augmentation part 200.5226974 magnetization 40.5240038 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.049818 electrons x Angstroem Tr[quadrupol] -14439.094994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -1.757009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46357E+01 rms(broyden)= 0.46349E+01 rms(prec ) = 0.62290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7042 2.1520 0.6777 0.4936 0.4936 0.1232 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89521117 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403406.01755692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63944385 PAW double counting = 61918.37109325 -60294.57046916 entropy T*S EENTRO = 0.00482765 eigenvalues EBANDS = -2117.54294019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05607915 eV energy without entropy = -391.06090680 energy(sigma->0) = -391.05768837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9961 total energy-change (2. order) : 0.1578412E+02 (-0.5398637E+00) number of electron 674.0000009 magnetization 55.3934260 augmentation part 200.7203182 magnetization 40.1584682 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.054496 electrons x Angstroem Tr[quadrupol] -14433.929642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 1.922003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27490E+01 rms(broyden)= 0.27489E+01 rms(prec ) = 0.34592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 2.0112 0.6220 0.6220 0.4940 0.4940 0.1231 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57420892 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403307.64095161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23238977 PAW double counting = 62553.58647579 -60937.42467409 entropy T*S EENTRO = -0.00616522 eigenvalues EBANDS = -2195.75755019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.27195542 eV energy without entropy = -375.26579021 energy(sigma->0) = -375.26990035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.2143545E+01 (-0.2247770E+00) number of electron 674.0000009 magnetization 54.2839211 augmentation part 201.2022329 magnetization 38.1578356 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.301119 electrons x Angstroem Tr[quadrupol] -14428.595462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002653 eV added-field ion interaction 12.416945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20208E+01 rms(broyden)= 0.20207E+01 rms(prec ) = 0.26093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6420 2.0602 0.6412 0.6412 0.5632 0.1231 0.4232 0.4232 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.06658535 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403168.94634942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94931924 PAW double counting = 62294.33415742 -60675.96774921 entropy T*S EENTRO = -0.00145955 eigenvalues EBANDS = -2344.72722592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.12841087 eV energy without entropy = -373.12695132 energy(sigma->0) = -373.12792435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.1649301E+01 (-0.1577674E+00) number of electron 674.0000009 magnetization 52.5409201 augmentation part 201.1159125 magnetization 36.6871929 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.378645 electrons x Angstroem Tr[quadrupol] -14424.544952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004194 eV added-field ion interaction 14.484091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13303E+01 rms(broyden)= 0.13303E+01 rms(prec ) = 0.14668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 2.1049 0.7770 0.7770 0.5368 0.4324 0.4324 0.1231 0.2891 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.13218933 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403092.63431372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.73674386 PAW double counting = 62416.65974701 -60799.30435495 entropy T*S EENTRO = -0.00946601 eigenvalues EBANDS = -2420.52256883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.77771211 eV energy without entropy = -374.76824610 energy(sigma->0) = -374.77455677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.5076581E+01 (-0.1373944E+00) number of electron 674.0000009 magnetization 50.5980036 augmentation part 201.1221658 magnetization 35.4430808 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.425444 electrons x Angstroem Tr[quadrupol] -14420.465457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005295 eV added-field ion interaction 9.927417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14504E+01 rms(broyden)= 0.14503E+01 rms(prec ) = 0.16846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 2.0546 0.8585 0.8585 0.6683 0.6683 0.4596 0.4596 0.1231 0.2580 0.2178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.57441391 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403030.83808807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.03922723 PAW double counting = 62588.30658753 -60972.04598127 entropy T*S EENTRO = -0.01725411 eigenvalues EBANDS = -2478.03751001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.85429358 eV energy without entropy = -379.83703947 energy(sigma->0) = -379.84854221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.3759573E+01 (-0.1692948E+00) number of electron 674.0000009 magnetization 48.5227139 augmentation part 200.7708800 magnetization 32.8740512 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.242814 electrons x Angstroem Tr[quadrupol] -14421.804166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001725 eV added-field ion interaction 7.839306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12328E+01 rms(broyden)= 0.12327E+01 rms(prec ) = 0.14617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6909 2.1021 1.0452 1.0452 0.7241 0.7241 0.6169 0.3656 0.3656 0.1231 0.2867 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.48987384 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403082.98808258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.76115470 PAW double counting = 62508.29856709 -60889.20308928 entropy T*S EENTRO = -0.00810887 eigenvalues EBANDS = -2428.12849291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61386681 eV energy without entropy = -383.60575794 energy(sigma->0) = -383.61116385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10833 total energy-change (2. order) :-0.3756033E+01 (-0.1472030E+00) number of electron 674.0000009 magnetization 45.8373104 augmentation part 200.3791088 magnetization 30.6140210 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.090101 electrons x Angstroem Tr[quadrupol] -14423.952207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 1.564788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10563E+01 rms(broyden)= 0.10563E+01 rms(prec ) = 0.12710E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 2.2245 1.3002 1.3002 0.7082 0.7082 0.7402 0.3925 0.3925 0.1231 0.2921 0.2558 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21684341 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403155.95330961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14074845 PAW double counting = 62501.37547056 -60880.84274583 entropy T*S EENTRO = -0.00629609 eigenvalues EBANDS = -2351.46492191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.36989981 eV energy without entropy = -387.36360373 energy(sigma->0) = -387.36780112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.4547324E+01 (-0.1391407E+00) number of electron 674.0000009 magnetization 43.5627774 augmentation part 200.1925754 magnetization 28.9055762 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.080671 electrons x Angstroem Tr[quadrupol] -14425.434721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -3.567244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96010E+00 rms(broyden)= 0.96009E+00 rms(prec ) = 0.12161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 2.0346 2.0346 1.0580 0.7194 0.7194 0.7174 0.4360 0.4360 0.1231 0.3817 0.2637 0.2637 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08485786 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403203.31505854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.97717339 PAW double counting = 62502.55038609 -60881.63249600 entropy T*S EENTRO = -0.00547568 eigenvalues EBANDS = -2300.74092254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.91722422 eV energy without entropy = -391.91174854 energy(sigma->0) = -391.91539899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.3043123E+01 (-0.1041035E+00) number of electron 674.0000009 magnetization 41.5877842 augmentation part 200.2196203 magnetization 27.8570432 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.099754 electrons x Angstroem Tr[quadrupol] -14425.565479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -5.303957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76682E+00 rms(broyden)= 0.76681E+00 rms(prec ) = 0.94134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 2.1544 2.1544 0.7720 0.7720 0.8374 0.8374 0.5181 0.5181 0.3679 0.3679 0.1231 0.2803 0.2294 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34804453 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403201.17067744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.68578404 PAW double counting = 62419.67365025 -60798.38222266 entropy T*S EENTRO = -0.00868138 eigenvalues EBANDS = -2302.27055570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.96034715 eV energy without entropy = -394.95166576 energy(sigma->0) = -394.95745335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.2657593E+01 (-0.6154703E-01) number of electron 674.0000009 magnetization 40.0714349 augmentation part 200.3452125 magnetization 27.1572176 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.024618 electrons x Angstroem Tr[quadrupol] -14425.056826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.308958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69237E+00 rms(broyden)= 0.69236E+00 rms(prec ) = 0.81110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.4790 1.8760 0.8289 0.8289 0.8875 0.8875 0.5838 0.5838 0.3736 0.3736 0.1231 0.2842 0.2518 0.2518 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34331714 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403178.03991872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.56183666 PAW double counting = 62342.67169681 -60721.26691913 entropy T*S EENTRO = -0.01647663 eigenvalues EBANDS = -2330.03578705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.61793970 eV energy without entropy = -397.60146307 energy(sigma->0) = -397.61244749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.1733058E+01 (-0.3453807E-01) number of electron 674.0000009 magnetization 37.7125522 augmentation part 200.4014844 magnetization 25.4910359 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.033982 electrons x Angstroem Tr[quadrupol] -14424.643604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.806870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69611E+00 rms(broyden)= 0.69611E+00 rms(prec ) = 0.81450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7399 2.7007 1.7712 1.0226 1.0226 0.8126 0.8126 0.7292 0.7292 0.4145 0.4145 0.1231 0.3480 0.2780 0.2555 0.1933 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45912851 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403163.53549744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.26199725 PAW double counting = 62312.37534094 -60691.04481546 entropy T*S EENTRO = -0.01665084 eigenvalues EBANDS = -2348.01481206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.35099789 eV energy without entropy = -399.33434705 energy(sigma->0) = -399.34544761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) :-0.2089555E+01 (-0.5828654E-01) number of electron 674.0000009 magnetization 33.1411215 augmentation part 200.4264069 magnetization 21.7822751 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.066793 electrons x Angstroem Tr[quadrupol] -14424.370970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 3.750698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77258E+00 rms(broyden)= 0.77257E+00 rms(prec ) = 0.91841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 3.0668 2.2673 1.4126 1.4126 0.7480 0.7480 0.6577 0.6577 0.6010 0.4041 0.4041 0.1231 0.3446 0.2773 0.2424 0.1940 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40285957 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403154.68824171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.83759607 PAW double counting = 62269.35258233 -60647.93169719 entropy T*S EENTRO = -0.01174932 eigenvalues EBANDS = -2359.56621361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.44055265 eV energy without entropy = -401.42880332 energy(sigma->0) = -401.43663620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12738 total energy-change (2. order) :-0.3055259E+01 (-0.1635228E+00) number of electron 674.0000009 magnetization 27.6802354 augmentation part 200.2896483 magnetization 18.0495678 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.005410 electrons x Angstroem Tr[quadrupol] -14425.316140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.271534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62295E+00 rms(broyden)= 0.62294E+00 rms(prec ) = 0.70877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 5.0378 2.2916 1.5824 1.5824 0.7687 0.7687 0.7232 0.6277 0.6277 0.5636 0.3923 0.3923 0.1231 0.3063 0.2756 0.2429 0.1935 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92382547 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403175.76124525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.81208179 PAW double counting = 62110.68330796 -60487.81802057 entropy T*S EENTRO = -0.01645725 eigenvalues EBANDS = -2337.48361470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.49581134 eV energy without entropy = -404.47935409 energy(sigma->0) = -404.49032559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13008 total energy-change (2. order) :-0.3509142E+01 (-0.1596540E+00) number of electron 674.0000009 magnetization 25.4512552 augmentation part 200.1430598 magnetization 17.9532565 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.124601 electrons x Angstroem Tr[quadrupol] -14427.081530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000454 eV added-field ion interaction -5.881575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52274E+00 rms(broyden)= 0.52273E+00 rms(prec ) = 0.55175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 5.5774 2.2982 1.6170 1.6170 0.7753 0.7753 0.6470 0.6470 0.6332 0.6332 0.3922 0.3922 0.1231 0.2859 0.2859 0.2587 0.2353 0.1937 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.77026341 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403209.61388532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10252787 PAW double counting = 61980.14961591 -60356.38924797 entropy T*S EENTRO = -0.02388352 eigenvalues EBANDS = -2299.16465489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.00495331 eV energy without entropy = -407.98106979 energy(sigma->0) = -407.99699214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.1635030E+01 (-0.2625532E-01) number of electron 674.0000009 magnetization 24.9923356 augmentation part 200.0916123 magnetization 18.5148962 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.210390 electrons x Angstroem Tr[quadrupol] -14428.063985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001295 eV added-field ion interaction -9.931119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48982E+00 rms(broyden)= 0.48982E+00 rms(prec ) = 0.50305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 5.5896 2.3019 1.6202 1.6202 0.7757 0.7757 0.6491 0.6491 0.6296 0.6296 0.3919 0.3919 0.1231 0.2849 0.2849 0.2567 0.2327 0.1938 0.1995 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71987856 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403226.67326057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68500986 PAW double counting = 61939.34458972 -60315.41393955 entropy T*S EENTRO = -0.02857712 eigenvalues EBANDS = -2278.43799561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63998349 eV energy without entropy = -409.61140638 energy(sigma->0) = -409.63045779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10563 total energy-change (2. order) :-0.4686398E+00 (-0.2630982E-02) number of electron 674.0000009 magnetization 25.1324537 augmentation part 200.0846784 magnetization 18.8806693 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.235369 electrons x Angstroem Tr[quadrupol] -14428.306489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001621 eV added-field ion interaction -11.110194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48180E+00 rms(broyden)= 0.48180E+00 rms(prec ) = 0.49316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 5.5305 2.2692 1.6014 1.6014 0.7751 0.7751 0.4620 0.6395 0.6395 0.6535 0.6535 0.3965 0.3965 0.1231 0.3145 0.3145 0.2746 0.2411 0.1937 0.1998 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.54047746 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403230.75277209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25543232 PAW double counting = 61930.81035379 -60306.84579912 entropy T*S EENTRO = -0.02912882 eigenvalues EBANDS = -2273.25149802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10862327 eV energy without entropy = -410.07949445 energy(sigma->0) = -410.09891367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) : 0.2868095E-01 (-0.5218596E-03) number of electron 674.0000009 magnetization 25.2813021 augmentation part 200.0860625 magnetization 18.9576194 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.228098 electrons x Angstroem Tr[quadrupol] -14428.236718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001522 eV added-field ion interaction -10.766999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48116E+00 rms(broyden)= 0.48116E+00 rms(prec ) = 0.49271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 5.4111 2.2548 1.5782 1.5782 1.0574 0.7765 0.7765 0.6708 0.6708 0.6389 0.6389 0.4037 0.4037 0.1231 0.3320 0.3320 0.2740 0.2353 0.2266 0.1961 0.1916 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.88377168 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403229.54911767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27455737 PAW double counting = 61933.63182515 -60309.68543429 entropy T*S EENTRO = -0.02897928 eigenvalues EBANDS = -2274.77087650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07994232 eV energy without entropy = -410.05096304 energy(sigma->0) = -410.07028256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) : 0.5004907E-01 (-0.1022512E-03) number of electron 674.0000009 magnetization 26.8991223 augmentation part 200.0895998 magnetization 20.4965970 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.221602 electrons x Angstroem Tr[quadrupol] -14428.170107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -10.460368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47975E+00 rms(broyden)= 0.47975E+00 rms(prec ) = 0.49127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 5.3528 2.4361 2.2734 1.5508 1.5508 0.7843 0.7843 0.6843 0.6843 0.6200 0.6200 0.5565 0.5565 0.3919 0.3919 0.1231 0.3067 0.2780 0.2618 0.2417 0.1988 0.1936 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.19048820 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403228.26683681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31502285 PAW double counting = 61935.48413756 -60311.54895859 entropy T*S EENTRO = -0.02878889 eigenvalues EBANDS = -2276.33926878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.02989325 eV energy without entropy = -410.00110436 energy(sigma->0) = -410.02029696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14620 total energy-change (2. order) : 0.2072666E+00 (-0.2751345E-02) number of electron 674.0000009 magnetization 29.9855464 augmentation part 200.1279737 magnetization 22.6434511 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.156465 electrons x Angstroem Tr[quadrupol] -14427.620342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000716 eV added-field ion interaction -6.918839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44361E+00 rms(broyden)= 0.44361E+00 rms(prec ) = 0.44809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 5.5381 4.2238 2.2552 1.5337 1.5337 0.7752 0.7752 0.8590 0.8590 0.6332 0.6332 0.6250 0.6250 0.3967 0.3967 0.1231 0.3559 0.3156 0.2747 0.2512 0.2421 0.1936 0.1987 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73273742 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403216.47114470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52547237 PAW double counting = 61935.71185194 -60311.73601052 entropy T*S EENTRO = -0.02389077 eigenvalues EBANDS = -2291.72595361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82262666 eV energy without entropy = -409.79873589 energy(sigma->0) = -409.81466307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16833 total energy-change (2. order) :-0.3562907E+00 (-0.1066903E-01) number of electron 674.0000009 magnetization 33.4986114 augmentation part 200.1495228 magnetization 24.6790839 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.078025 electrons x Angstroem Tr[quadrupol] -14426.630894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -3.450239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49131E+00 rms(broyden)= 0.49131E+00 rms(prec ) = 0.50249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0374 5.9105 5.5067 2.2739 1.5120 1.5120 0.9734 0.9734 0.7682 0.7682 0.6450 0.6450 0.6389 0.6389 0.3988 0.3988 0.1231 0.3778 0.3188 0.2701 0.2701 0.2422 0.1936 0.1981 0.2045 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.20187580 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403196.93595823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45134689 PAW double counting = 61946.84611223 -60322.85300878 entropy T*S EENTRO = -0.01217126 eigenvalues EBANDS = -2315.04142518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17891732 eV energy without entropy = -410.16674606 energy(sigma->0) = -410.17486023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16489 total energy-change (2. order) : 0.2846585E+00 (-0.9147379E-02) number of electron 674.0000009 magnetization 30.8975187 augmentation part 200.1766382 magnetization 20.9827057 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.021409 electrons x Angstroem Tr[quadrupol] -14425.318371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.946712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56668E+00 rms(broyden)= 0.56667E+00 rms(prec ) = 0.57145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 5.8614 4.2015 2.2398 1.5167 1.5167 0.9533 0.9533 0.7715 0.7715 0.6365 0.6365 0.6336 0.6336 0.3647 0.3983 0.3983 0.3987 0.1231 0.3154 0.2727 0.2630 0.2422 0.1936 0.1985 0.2095 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59899126 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403171.30107652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04372505 PAW double counting = 61964.98001643 -60341.01368933 entropy T*S EENTRO = -0.01000773 eigenvalues EBANDS = -2345.35652923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89425886 eV energy without entropy = -409.88425113 energy(sigma->0) = -409.89092295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14473 total energy-change (2. order) :-0.5416855E+00 (-0.3259728E-02) number of electron 674.0000009 magnetization 20.1515012 augmentation part 200.1585757 magnetization 10.9135544 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.064171 electrons x Angstroem Tr[quadrupol] -14426.407771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -2.837605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49618E+00 rms(broyden)= 0.49618E+00 rms(prec ) = 0.50371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 7.8607 1.9890 1.9890 2.1943 1.5820 1.5820 1.0741 1.0741 0.7722 0.7722 0.7005 0.6409 0.6409 0.5270 0.5270 0.3980 0.3980 0.1231 0.3485 0.3077 0.2769 0.2470 0.2416 0.1747 0.1986 0.1936 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81456678 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403191.66893193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37263744 PAW double counting = 61946.84144832 -60322.83341000 entropy T*S EENTRO = -0.01023469 eigenvalues EBANDS = -2321.11633149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43594437 eV energy without entropy = -410.42570968 energy(sigma->0) = -410.43253280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17841 total energy-change (2. order) :-0.2539511E+01 (-0.1003679E+00) number of electron 674.0000009 magnetization 20.5227112 augmentation part 199.2897544 magnetization 15.6036548 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.529421 electrons x Angstroem Tr[quadrupol] -14431.865162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008200 eV added-field ion interaction -20.251633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95196E+00 rms(broyden)= 0.94949E+00 rms(prec ) = 0.10743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 7.8780 2.1831 1.9438 1.9438 1.5586 1.5586 1.0870 1.0870 0.7720 0.7720 0.6419 0.6419 0.6879 0.5285 0.5285 0.3980 0.3980 0.1231 0.3455 0.0450 0.3072 0.2770 0.2469 0.2417 0.1747 0.1986 0.1936 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.39245918 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403283.96217666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18555615 PAW double counting = 61861.54658384 -60237.45439375 entropy T*S EENTRO = -0.02951335 eigenvalues EBANDS = -2211.81828236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97545575 eV energy without entropy = -412.94594239 energy(sigma->0) = -412.96561796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13879 total energy-change (2. order) :-0.1163909E+00 (-0.3410615E-02) number of electron 674.0000009 magnetization 16.2658372 augmentation part 199.2766037 magnetization 11.1426453 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.542205 electrons x Angstroem Tr[quadrupol] -14431.033844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008601 eV added-field ion interaction -40.153602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96146E+00 rms(broyden)= 0.96136E+00 rms(prec ) = 0.10880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 8.4960 2.3015 2.3015 2.1658 1.6079 1.6079 1.0711 1.0711 0.7720 0.7720 0.6442 0.6442 0.5796 0.5796 0.5190 0.3978 0.3978 0.3174 0.3174 0.1231 0.3393 0.3055 0.2773 0.2466 0.2418 0.1986 0.1936 0.1747 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.49008990 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403288.13467979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21436457 PAW double counting = 61865.31654030 -60241.25646587 entropy T*S EENTRO = -0.03216576 eigenvalues EBANDS = -2187.85384122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09184666 eV energy without entropy = -413.05968089 energy(sigma->0) = -413.08112474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16546 total energy-change (2. order) : 0.2037436E+00 (-0.1225912E-01) number of electron 674.0000009 magnetization 6.5637406 augmentation part 200.0733562 magnetization 3.4023632 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.507064 electrons x Angstroem Tr[quadrupol] -14431.372332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007522 eV added-field ion interaction -26.960931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57580E+00 rms(broyden)= 0.57202E+00 rms(prec ) = 0.59728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 11.9587 2.4583 2.4583 2.1234 1.6779 1.6779 1.1682 1.1682 0.7721 0.7721 0.6598 0.6598 0.5582 0.5582 0.4561 0.4561 0.3957 0.3957 0.3570 0.3570 0.1231 0.3126 0.2935 0.2758 0.2449 0.2412 0.1986 0.1936 0.1746 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.68383965 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403265.92394890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00270372 PAW double counting = 61852.95474434 -60229.01530412 entropy T*S EENTRO = -0.01930993 eigenvalues EBANDS = -2222.73513905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88810308 eV energy without entropy = -412.86879314 energy(sigma->0) = -412.88166643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17746 total energy-change (2. order) :-0.1063761E+01 (-0.4205394E-01) number of electron 674.0000009 magnetization 3.7364237 augmentation part 200.0874552 magnetization 2.6602938 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.747066 electrons x Angstroem Tr[quadrupol] -14435.289511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016328 eV added-field ion interaction -19.661191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44513E+00 rms(broyden)= 0.44493E+00 rms(prec ) = 0.50635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 14.1846 2.3262 2.3262 2.0657 1.7850 1.7850 1.1643 1.1643 0.7731 0.7731 0.6896 0.6896 0.5637 0.5637 0.3563 0.3563 0.4712 0.4712 0.3958 0.3958 0.1231 0.3152 0.2875 0.2678 0.2678 0.2434 0.2498 0.1986 0.1936 0.1747 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.97477427 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403298.85617060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12897665 PAW double counting = 61794.82248222 -60171.06441848 entropy T*S EENTRO = 0.01260354 eigenvalues EBANDS = -2197.13442290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95186409 eV energy without entropy = -413.96446763 energy(sigma->0) = -413.95606527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15709 total energy-change (2. order) :-0.5031408E+00 (-0.4809829E-02) number of electron 674.0000009 magnetization 3.4054984 augmentation part 200.0845847 magnetization 2.8236226 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.794598 electrons x Angstroem Tr[quadrupol] -14435.179297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018472 eV added-field ion interaction -44.620043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43699E+00 rms(broyden)= 0.43698E+00 rms(prec ) = 0.52672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 14.6961 2.2678 2.2678 2.0300 1.8432 1.8432 1.1465 1.1465 0.7758 0.7758 0.7434 0.7434 0.5562 0.5562 0.4657 0.4657 0.3444 0.3444 0.4023 0.4023 0.3705 0.3705 0.1231 0.3095 0.2782 0.2481 0.2428 0.2141 0.1987 0.1936 0.1746 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.01377784 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403311.40649148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66260784 PAW double counting = 61796.96451052 -60173.46125468 entropy T*S EENTRO = 0.00636653 eigenvalues EBANDS = -2159.39883271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45500493 eV energy without entropy = -414.46137146 energy(sigma->0) = -414.45712710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13457 total energy-change (2. order) : 0.3456836E-01 (-0.1256229E-02) number of electron 674.0000009 magnetization 4.6618778 augmentation part 200.0890350 magnetization 4.1863814 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.837342 electrons x Angstroem Tr[quadrupol] -14436.343664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020512 eV added-field ion interaction -22.037070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37802E+00 rms(broyden)= 0.37802E+00 rms(prec ) = 0.44202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 15.8183 2.3996 2.3996 1.9070 1.8315 1.8315 1.4340 1.4340 0.7765 0.7765 0.8471 0.8471 0.6566 0.5734 0.5734 0.5219 0.5219 0.3563 0.3563 0.3963 0.3963 0.1231 0.3625 0.3136 0.2843 0.2772 0.2459 0.2414 0.1986 0.1936 0.1896 0.1747 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.59471013 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403305.88887140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64832458 PAW double counting = 61813.71541685 -60190.41721863 entropy T*S EENTRO = 0.00431261 eigenvalues EBANDS = -2187.24142192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42043657 eV energy without entropy = -414.42474918 energy(sigma->0) = -414.42187411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15644 total energy-change (2. order) :-0.7330446E+00 (-0.4764233E-02) number of electron 674.0000009 magnetization 4.5962546 augmentation part 200.1183431 magnetization 3.9017350 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.765174 electrons x Angstroem Tr[quadrupol] -14434.377032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017129 eV added-field ion interaction -42.967794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36726E+00 rms(broyden)= 0.36726E+00 rms(prec ) = 0.44726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 18.0318 2.3978 2.3978 2.0954 2.0954 1.5758 1.5758 1.5130 0.9243 0.9243 0.7755 0.7755 0.6175 0.6175 0.6263 0.5047 0.5047 0.3552 0.3552 0.3963 0.3963 0.4154 0.1231 0.3184 0.3090 0.2756 0.2648 0.2423 0.2445 0.1986 0.1936 0.1895 0.1747 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.66736977 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403281.78195931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82430138 PAW double counting = 61854.55868425 -60231.72065782 entropy T*S EENTRO = 0.00450696 eigenvalues EBANDS = -2189.87003758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15348113 eV energy without entropy = -415.15798809 energy(sigma->0) = -415.15498345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15065 total energy-change (2. order) :-0.2329211E+00 (-0.3004234E-02) number of electron 674.0000009 magnetization 3.0564977 augmentation part 200.1587481 magnetization 2.3851036 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.739371 electrons x Angstroem Tr[quadrupol] -14433.509531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015993 eV added-field ion interaction -50.342907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31011E+00 rms(broyden)= 0.31011E+00 rms(prec ) = 0.37686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 19.8867 2.2591 2.2591 2.2671 2.2671 1.5640 1.5640 1.4840 0.9815 0.9815 0.7741 0.7741 0.6475 0.6475 0.6037 0.5076 0.5076 0.3544 0.3544 0.4531 0.3982 0.3982 0.1231 0.3602 0.3264 0.3034 0.2781 0.2594 0.2449 0.2413 0.1986 0.1936 0.1894 0.1747 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.29339235 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403261.74617375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37119508 PAW double counting = 61874.83332310 -60252.47563475 entropy T*S EENTRO = 0.00484947 eigenvalues EBANDS = -2201.83166493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38640222 eV energy without entropy = -415.39125169 energy(sigma->0) = -415.38801871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13661 total energy-change (2. order) :-0.5538224E-01 (-0.1478322E-02) number of electron 674.0000009 magnetization 2.0960156 augmentation part 200.1737132 magnetization 1.6880895 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.754437 electrons x Angstroem Tr[quadrupol] -14433.494995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016652 eV added-field ion interaction -53.619686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24945E+00 rms(broyden)= 0.24945E+00 rms(prec ) = 0.30417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 21.4059 2.1452 2.1452 2.3006 2.3006 1.6014 1.6014 1.5874 1.0852 1.0852 0.7740 0.7740 0.6847 0.6847 0.5218 0.5218 0.5476 0.4917 0.4917 0.3547 0.3547 0.3971 0.3971 0.1231 0.3450 0.3130 0.2821 0.2777 0.2463 0.2409 0.2409 0.1986 0.1936 0.1894 0.1747 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.01595473 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403255.86201857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17196319 PAW double counting = 61867.76226211 -60245.58274383 entropy T*S EENTRO = 0.00317834 eigenvalues EBANDS = -2204.11469164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44178446 eV energy without entropy = -415.44496281 energy(sigma->0) = -415.44284391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12763 total energy-change (2. order) :-0.1901130E+00 (-0.8496766E-03) number of electron 674.0000009 magnetization 1.9467485 augmentation part 200.1774349 magnetization 1.7105740 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.763151 electrons x Angstroem Tr[quadrupol] -14433.522336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017038 eV added-field ion interaction -51.962059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21394E+00 rms(broyden)= 0.21394E+00 rms(prec ) = 0.25591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 21.8427 2.1051 2.1051 2.2932 2.2932 1.6679 1.6679 1.6475 1.1018 1.1018 0.7743 0.7743 0.7036 0.7036 0.5227 0.5227 0.5206 0.5206 0.5083 0.3551 0.3551 0.3963 0.3963 0.3698 0.1231 0.3188 0.2971 0.2762 0.2570 0.2432 0.2453 0.1986 0.1936 0.2080 0.1894 0.1747 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.67319544 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403248.70213591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88141190 PAW double counting = 61864.04412038 -60241.95278512 entropy T*S EENTRO = 0.00176919 eigenvalues EBANDS = -2212.74178458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63189749 eV energy without entropy = -415.63366668 energy(sigma->0) = -415.63248722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.1974457E+00 (-0.3088081E-03) number of electron 674.0000009 magnetization 1.9542867 augmentation part 200.1789275 magnetization 1.7456673 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.750800 electrons x Angstroem Tr[quadrupol] -14433.277239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016491 eV added-field ion interaction -51.121067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18666E+00 rms(broyden)= 0.18666E+00 rms(prec ) = 0.22332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 22.0682 2.2932 2.2932 2.0707 2.0707 1.7550 1.7550 1.6636 1.1103 1.1103 0.7751 0.7751 0.7368 0.7368 0.5581 0.5581 0.5244 0.5244 0.5011 0.5011 0.3554 0.3554 0.3970 0.3970 0.1231 0.3392 0.3105 0.2848 0.2797 0.2499 0.2437 0.2413 0.1986 0.1936 0.1894 0.1747 0.1666 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.51473385 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403240.56357224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62459672 PAW double counting = 61868.74810105 -60246.73359207 entropy T*S EENTRO = 0.00148656 eigenvalues EBANDS = -2221.58540830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82934323 eV energy without entropy = -415.83082978 energy(sigma->0) = -415.82983875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.1182821E+00 (-0.2544064E-03) number of electron 674.0000009 magnetization 1.4775636 augmentation part 200.1817162 magnetization 1.2649574 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.733980 electrons x Angstroem Tr[quadrupol] -14433.060515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015761 eV added-field ion interaction -47.785904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16391E+00 rms(broyden)= 0.16391E+00 rms(prec ) = 0.19463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 22.6629 2.4388 2.4388 2.0453 2.0453 1.7471 1.7026 1.7026 1.1932 1.1932 0.9004 0.9004 0.7754 0.7754 0.6227 0.6227 0.5394 0.5394 0.5278 0.5278 0.3553 0.3553 0.3974 0.3974 0.1231 0.3570 0.3201 0.3055 0.2785 0.2705 0.2450 0.2415 0.2415 0.1986 0.1936 0.1894 0.1747 0.1671 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.85062743 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403230.24450369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44469080 PAW double counting = 61875.73847113 -60253.81119969 entropy T*S EENTRO = 0.00114507 eigenvalues EBANDS = -2235.09116755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94762530 eV energy without entropy = -415.94877037 energy(sigma->0) = -415.94800699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13021 total energy-change (2. order) :-0.1173178E+00 (-0.9436718E-03) number of electron 674.0000009 magnetization 0.7576580 augmentation part 200.1990125 magnetization 0.6345943 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.685691 electrons x Angstroem Tr[quadrupol] -14432.335960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013755 eV added-field ion interaction -42.596150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12275E+00 rms(broyden)= 0.12275E+00 rms(prec ) = 0.14743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 23.2963 2.7679 2.7679 2.0675 2.0675 2.0070 1.5987 1.5987 1.2249 1.2249 0.9944 0.9944 0.7746 0.7746 0.6586 0.6586 0.5404 0.5404 0.5498 0.5088 0.5088 0.3552 0.3552 0.3971 0.3971 0.1231 0.3548 0.3130 0.2968 0.2775 0.2702 0.2453 0.2406 0.2399 0.1986 0.1936 0.1894 0.1747 0.1666 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.04238719 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403202.70204891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17124124 PAW double counting = 61885.31312034 -60263.57632940 entropy T*S EENTRO = 0.00017104 eigenvalues EBANDS = -2267.47779578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06494307 eV energy without entropy = -416.06511410 energy(sigma->0) = -416.06500008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12821 total energy-change (2. order) :-0.8933287E-01 (-0.7674826E-03) number of electron 674.0000009 magnetization 0.9223151 augmentation part 200.2175096 magnetization 0.9311325 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.644460 electrons x Angstroem Tr[quadrupol] -14431.579485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012151 eV added-field ion interaction -38.111998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95765E-01 rms(broyden)= 0.95764E-01 rms(prec ) = 0.11536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 23.2336 3.1533 3.1533 2.0737 2.0737 1.9912 1.6097 1.6097 1.2671 1.2671 1.0372 1.0372 0.7746 0.7746 0.6767 0.6767 0.6309 0.5439 0.5439 0.5675 0.5283 0.3552 0.3552 0.3971 0.3971 0.3933 0.1231 0.3401 0.3139 0.2980 0.2773 0.2647 0.2452 0.2407 0.2389 0.1986 0.1936 0.1894 0.1747 0.1667 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.52814431 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403175.48048593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94355903 PAW double counting = 61888.80417866 -60267.18988507 entropy T*S EENTRO = -0.00015137 eigenvalues EBANDS = -2298.92394678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15427594 eV energy without entropy = -416.15412457 energy(sigma->0) = -416.15422548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13099 total energy-change (2. order) :-0.1338330E+00 (-0.9601802E-03) number of electron 674.0000009 magnetization 1.0926311 augmentation part 200.2315234 magnetization 1.0447021 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.575944 electrons x Angstroem Tr[quadrupol] -14430.324639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009704 eV added-field ion interaction -32.341697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55387E-01 rms(broyden)= 0.55385E-01 rms(prec ) = 0.62248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 23.1443 3.4552 3.4552 2.0753 2.0753 1.9570 1.4778 1.4778 1.4724 1.4724 1.0201 1.0201 0.7747 0.7747 0.9104 0.6587 0.6587 0.6546 0.5438 0.5438 0.5247 0.5247 0.3552 0.3552 0.3971 0.3971 0.1231 0.3559 0.3259 0.3101 0.2954 0.2772 0.2654 0.2450 0.2407 0.2388 0.1986 0.1936 0.1894 0.1747 0.1667 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.30089122 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403140.85251970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65603996 PAW double counting = 61904.93022894 -60283.47953188 entropy T*S EENTRO = -0.00083356 eigenvalues EBANDS = -2339.00669513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28810894 eV energy without entropy = -416.28727538 energy(sigma->0) = -416.28783109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12701 total energy-change (2. order) :-0.1585466E+00 (-0.7930767E-03) number of electron 674.0000009 magnetization 0.8319897 augmentation part 200.2442409 magnetization 0.7174947 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.508416 electrons x Angstroem Tr[quadrupol] -14429.082323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007562 eV added-field ion interaction -27.032793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52313E-01 rms(broyden)= 0.52311E-01 rms(prec ) = 0.56416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 23.2982 4.3747 3.2168 2.0806 2.0806 1.9409 1.9409 1.4804 1.4804 1.2173 1.2173 1.0147 1.0147 0.7747 0.7747 0.7297 0.6655 0.6655 0.5408 0.5408 0.3552 0.3552 0.5270 0.5270 0.3971 0.3971 0.1231 0.3633 0.3633 0.3146 0.3146 0.2927 0.2775 0.2640 0.2451 0.2409 0.2385 0.1986 0.1936 0.1894 0.1747 0.1667 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.61193757 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403108.85418142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37997408 PAW double counting = 61915.45983967 -60294.09420124 entropy T*S EENTRO = -0.00092586 eigenvalues EBANDS = -2376.11340950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44665549 eV energy without entropy = -416.44572963 energy(sigma->0) = -416.44634687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12212 total energy-change (2. order) :-0.1038477E+00 (-0.6549284E-03) number of electron 674.0000009 magnetization 0.4746412 augmentation part 200.2558263 magnetization 0.3687738 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.457779 electrons x Angstroem Tr[quadrupol] -14428.022265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006131 eV added-field ion interaction -22.974557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45760E-01 rms(broyden)= 0.45758E-01 rms(prec ) = 0.50876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 23.6494 6.5109 2.9750 2.0836 2.0836 2.0807 2.0807 1.4911 1.4911 1.4008 1.4008 1.0035 1.0035 0.7747 0.7747 0.7746 0.6716 0.6716 0.5427 0.5427 0.5804 0.5804 0.3552 0.3552 0.4924 0.3971 0.3971 0.1231 0.3728 0.3445 0.3138 0.2964 0.2779 0.2683 0.2609 0.2449 0.2409 0.2384 0.1986 0.1936 0.1894 0.1747 0.1667 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.67160440 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403082.62701648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18400396 PAW double counting = 61917.68399148 -60296.35070037 entropy T*S EENTRO = -0.00106077 eigenvalues EBANDS = -2406.27563662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55050319 eV energy without entropy = -416.54944242 energy(sigma->0) = -416.55014960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11776 total energy-change (2. order) :-0.8842440E-01 (-0.4750877E-03) number of electron 674.0000009 magnetization -0.0213420 augmentation part 200.2593350 magnetization -0.0867461 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.437766 electrons x Angstroem Tr[quadrupol] -14427.638407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005607 eV added-field ion interaction -15.439470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49370E-01 rms(broyden)= 0.49369E-01 rms(prec ) = 0.57758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 24.1176 5.2000 3.1698 1.9856 1.9856 1.9307 1.9307 1.2587 1.2587 1.0150 1.0150 0.8703 0.8703 0.7364 0.3763 0.3763 0.6231 0.6231 0.5475 0.5475 0.4757 0.3860 0.3860 0.3845 0.3475 0.1445 0.3149 0.1646 0.1762 0.1849 0.1849 0.1925 0.1991 0.2902 0.2682 0.2682 0.2284 0.2488 0.2401 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.20721604 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403068.06366121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04530305 PAW double counting = 61918.18484027 -60296.87616744 entropy T*S EENTRO = -0.00136372 eigenvalues EBANDS = -2428.29940578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63892759 eV energy without entropy = -416.63756387 energy(sigma->0) = -416.63847302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12733 total energy-change (2. order) : 0.1695816E-01 (-0.7990114E-03) number of electron 674.0000009 magnetization 0.1434940 augmentation part 200.2435728 magnetization 0.1793345 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.503570 electrons x Angstroem Tr[quadrupol] -14428.280637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007419 eV added-field ion interaction -20.765260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32449E-01 rms(broyden)= 0.32446E-01 rms(prec ) = 0.35496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 23.8619 5.8781 3.1644 2.0011 2.0011 1.7023 1.7023 1.3527 1.3527 1.0446 1.0446 0.9580 0.9580 0.6996 0.6996 0.6312 0.6312 0.3779 0.3779 0.5491 0.5491 0.4388 0.4388 0.3888 0.3534 0.3162 0.3120 0.1488 0.2886 0.1988 0.1988 0.1648 0.1750 0.1910 0.1995 0.1995 0.2591 0.2591 0.2432 0.2414 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.87961341 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403090.19722423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15635695 PAW double counting = 61904.64720518 -60283.18831294 entropy T*S EENTRO = -0.00067482 eigenvalues EBANDS = -2401.08324419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62196943 eV energy without entropy = -416.62129461 energy(sigma->0) = -416.62174449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.5907375E-01 (-0.2622664E-03) number of electron 674.0000009 magnetization 0.1823130 augmentation part 200.2344016 magnetization 0.1824234 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.503024 electrons x Angstroem Tr[quadrupol] -14427.939618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007403 eV added-field ion interaction -23.744402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24058E-01 rms(broyden)= 0.24057E-01 rms(prec ) = 0.27551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 23.8098 7.1013 3.1697 2.0035 2.0035 2.0832 1.8255 1.8255 1.1658 1.1658 1.0299 1.0299 0.8874 0.8874 0.6802 0.6220 0.6220 0.3738 0.3738 0.5254 0.5254 0.4839 0.4624 0.4624 0.3628 0.3536 0.1424 0.3117 0.3117 0.1647 0.1757 0.1850 0.1850 0.1923 0.1991 0.2888 0.2629 0.2629 0.2267 0.2430 0.2410 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.90048773 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403088.61293270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10870333 PAW double counting = 61909.27590933 -60287.82258894 entropy T*S EENTRO = -0.00076814 eigenvalues EBANDS = -2399.69416501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68104319 eV energy without entropy = -416.68027505 energy(sigma->0) = -416.68078714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11968 total energy-change (2. order) :-0.6030323E-01 (-0.3551766E-03) number of electron 674.0000009 magnetization 0.0303311 augmentation part 200.2233101 magnetization 0.0168401 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.515065 electrons x Angstroem Tr[quadrupol] -14427.143488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007761 eV added-field ion interaction -38.143710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21230E-01 rms(broyden)= 0.21230E-01 rms(prec ) = 0.24101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 24.0157 8.2787 3.1725 2.0116 2.0116 2.1790 1.9491 1.9491 1.2042 1.2042 1.0278 1.0278 0.9200 0.9200 0.6447 0.6447 0.6377 0.6377 0.3756 0.3756 0.5345 0.5345 0.4405 0.4405 0.3871 0.1333 0.3603 0.3344 0.3156 0.1647 0.1776 0.1776 0.1851 0.1924 0.1989 0.2952 0.2864 0.2640 0.2618 0.2308 0.2415 0.2415 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.50082145 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403089.33779060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06334675 PAW double counting = 61913.52518236 -60292.09153018 entropy T*S EENTRO = -0.00091683 eigenvalues EBANDS = -2384.56477058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74134642 eV energy without entropy = -416.74042959 energy(sigma->0) = -416.74104081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.3436958E-01 (-0.1158430E-03) number of electron 674.0000009 magnetization -0.0151024 augmentation part 200.2214501 magnetization -0.0033039 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.528822 electrons x Angstroem Tr[quadrupol] -14426.971927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008181 eV added-field ion interaction -42.318125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18306E-01 rms(broyden)= 0.18306E-01 rms(prec ) = 0.21127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 24.0608 9.3082 3.1500 2.0095 2.0095 2.3540 1.9783 1.9783 1.2336 1.2336 1.0529 1.0529 0.9387 0.9387 0.7177 0.7177 0.3764 0.3764 0.6225 0.6225 0.5487 0.5487 0.5319 0.4366 0.4366 0.3857 0.3544 0.1410 0.3232 0.3148 0.1647 0.1761 0.1836 0.1836 0.1925 0.1991 0.2894 0.2762 0.2624 0.2624 0.2289 0.2409 0.2409 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.32598578 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403090.44358498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03033634 PAW double counting = 61912.90579005 -60291.48558967 entropy T*S EENTRO = -0.00102521 eigenvalues EBANDS = -2379.27193952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77571600 eV energy without entropy = -416.77469079 energy(sigma->0) = -416.77537426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.3713012E-01 (-0.7299955E-04) number of electron 674.0000009 magnetization 0.0835408 augmentation part 200.2229228 magnetization 0.1006288 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.538147 electrons x Angstroem Tr[quadrupol] -14427.042888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008472 eV added-field ion interaction -41.458724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17188E-01 rms(broyden)= 0.17188E-01 rms(prec ) = 0.20182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 17.9265 7.8357 2.0362 2.0362 2.5375 2.3775 1.7339 1.1876 1.0390 0.7996 0.7996 0.8773 0.8773 0.6443 0.6443 0.6252 0.5153 0.5153 0.3275 0.3275 0.4963 0.4405 0.4340 0.3581 0.3581 0.1506 0.1649 0.1741 0.1861 0.1964 0.3107 0.2982 0.2901 0.2176 0.2698 0.2623 0.2398 0.2398 0.2352 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.18509589 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403090.72857635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98877955 PAW double counting = 61911.24607802 -60289.83016713 entropy T*S EENTRO = -0.00104622 eigenvalues EBANDS = -2379.83732109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81284612 eV energy without entropy = -416.81179990 energy(sigma->0) = -416.81249738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.2906360E-01 (-0.6009413E-04) number of electron 674.0000009 magnetization 0.1546583 augmentation part 200.2246637 magnetization 0.1463000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.543648 electrons x Angstroem Tr[quadrupol] -14427.285207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008647 eV added-field ion interaction -37.016327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14450E-01 rms(broyden)= 0.14450E-01 rms(prec ) = 0.17069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 17.3901 8.7710 2.6578 2.4259 2.0590 2.0590 1.7791 1.3756 1.0453 0.8233 0.8233 0.8197 0.8197 0.6877 0.6877 0.6673 0.5119 0.5119 0.3306 0.3306 0.5368 0.4843 0.4843 0.3683 0.3683 0.1513 0.3304 0.1648 0.1741 0.1863 0.1964 0.3031 0.2894 0.2894 0.2177 0.2642 0.2459 0.2459 0.2367 0.2467 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.62731887 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403091.70962223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96063153 PAW double counting = 61909.02329790 -60287.58785903 entropy T*S EENTRO = -0.00096039 eigenvalues EBANDS = -2383.31902757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84190971 eV energy without entropy = -416.84094932 energy(sigma->0) = -416.84158958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.1569853E-01 (-0.1850174E-04) number of electron 674.0000009 magnetization 0.1499771 augmentation part 200.2237172 magnetization 0.1224380 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.547427 electrons x Angstroem Tr[quadrupol] -14427.467917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008767 eV added-field ion interaction -34.007014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14277E-01 rms(broyden)= 0.14277E-01 rms(prec ) = 0.16582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 17.4434 9.2773 2.7420 2.4873 2.0544 2.0544 1.7636 1.3479 1.0618 1.0618 0.8923 0.8923 0.7131 0.7131 0.5420 0.5420 0.6402 0.6402 0.6173 0.3275 0.3275 0.4888 0.4787 0.3866 0.3866 0.3603 0.1508 0.3244 0.1648 0.1741 0.1863 0.1962 0.3016 0.2870 0.2817 0.2212 0.2627 0.2342 0.2406 0.2406 0.2501 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.63651181 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403092.79839416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94736902 PAW double counting = 61908.36416904 -60286.91715491 entropy T*S EENTRO = -0.00093545 eigenvalues EBANDS = -2385.25348481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85760825 eV energy without entropy = -416.85667280 energy(sigma->0) = -416.85729643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9555 total energy-change (2. order) :-0.1115093E-01 (-0.1251756E-04) number of electron 674.0000009 magnetization 0.0730741 augmentation part 200.2225274 magnetization 0.0423524 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.554115 electrons x Angstroem Tr[quadrupol] -14427.610044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008983 eV added-field ion interaction -32.769190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12932E-01 rms(broyden)= 0.12932E-01 rms(prec ) = 0.15044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 17.7125 9.6549 2.9097 2.4924 2.0009 2.0009 1.5512 1.4698 1.4698 1.1603 0.9485 0.9485 0.7524 0.7524 0.5544 0.5544 0.6693 0.6233 0.6233 0.5745 0.5001 0.3281 0.3281 0.4214 0.3894 0.1489 0.3605 0.3514 0.1649 0.1741 0.1858 0.1962 0.3158 0.3012 0.2868 0.2792 0.2250 0.2250 0.2630 0.2426 0.2426 0.2391 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.87411990 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403094.66476693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93721787 PAW double counting = 61907.08968285 -60285.63176421 entropy T*S EENTRO = -0.00095391 eigenvalues EBANDS = -2384.63660595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86875918 eV energy without entropy = -416.86780527 energy(sigma->0) = -416.86844121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10914 total energy-change (2. order) :-0.1157259E-01 (-0.2188169E-04) number of electron 674.0000009 magnetization 0.0380616 augmentation part 200.2219534 magnetization 0.0204514 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.567620 electrons x Angstroem Tr[quadrupol] -14427.728996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009426 eV added-field ion interaction -33.567832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11047E-01 rms(broyden)= 0.11047E-01 rms(prec ) = 0.13030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 17.7146 10.0763 3.2660 2.4774 2.0039 2.0039 1.8186 1.8186 1.2497 1.2497 0.8815 0.8815 0.7532 0.7532 0.7891 0.7232 0.5600 0.5600 0.6035 0.6035 0.5016 0.3306 0.3306 0.4283 0.4283 0.3894 0.3602 0.1489 0.3306 0.1648 0.1743 0.1858 0.3106 0.1964 0.2859 0.2986 0.2244 0.2244 0.2773 0.2629 0.2438 0.2438 0.2385 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.07503450 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403097.84014463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92466393 PAW double counting = 61905.14912081 -60283.68497746 entropy T*S EENTRO = -0.00096552 eigenvalues EBANDS = -2380.66737461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88033176 eV energy without entropy = -416.87936624 energy(sigma->0) = -416.88000992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9743 total energy-change (2. order) :-0.3875275E-02 (-0.1146012E-04) number of electron 674.0000009 magnetization 0.0470346 augmentation part 200.2214504 magnetization 0.0371141 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.578126 electrons x Angstroem Tr[quadrupol] -14427.829834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009778 eV added-field ion interaction -34.189152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96891E-02 rms(broyden)= 0.96890E-02 rms(prec ) = 0.11501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 13.0201 9.2990 2.6113 2.6113 1.9145 1.9145 1.3990 1.3990 0.9326 0.9326 0.8323 0.8323 0.8897 0.6961 0.5646 0.5646 0.6091 0.6091 0.4891 0.3459 0.3459 0.4080 0.4080 0.1484 0.3494 0.3494 0.3448 0.1650 0.1740 0.1859 0.1987 0.3092 0.2516 0.2516 0.2904 0.2777 0.2632 0.2367 0.2410 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.45336213 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403100.45186471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92063882 PAW double counting = 61904.43795300 -60282.97469445 entropy T*S EENTRO = -0.00094618 eigenvalues EBANDS = -2377.43296686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88420704 eV energy without entropy = -416.88326086 energy(sigma->0) = -416.88389164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8868 total energy-change (2. order) :-0.8194086E-03 (-0.6051134E-05) number of electron 674.0000009 magnetization 0.0177325 augmentation part 200.2199086 magnetization 0.0070358 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.583075 electrons x Angstroem Tr[quadrupol] -14427.879450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009946 eV added-field ion interaction -34.481834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85173E-02 rms(broyden)= 0.85172E-02 rms(prec ) = 0.10212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 13.3168 9.1892 2.7441 2.7441 2.0674 1.9963 1.4338 1.4338 1.0480 0.9251 0.9251 0.8023 0.8023 0.7891 0.5744 0.5744 0.6041 0.6041 0.4970 0.3481 0.3481 0.4284 0.4097 0.4097 0.1326 0.3742 0.3360 0.3229 0.1650 0.1736 0.1835 0.1978 0.2978 0.2887 0.2711 0.2624 0.2242 0.2374 0.2374 0.2430 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.16051243 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403101.94488972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92052204 PAW double counting = 61904.81942210 -60283.35757289 entropy T*S EENTRO = -0.00095231 eigenvalues EBANDS = -2375.64637930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88502644 eV energy without entropy = -416.88407413 energy(sigma->0) = -416.88470901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8659 total energy-change (2. order) :-0.9426114E-03 (-0.6142775E-05) number of electron 674.0000009 magnetization -0.0073661 augmentation part 200.2188495 magnetization -0.0115885 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.591263 electrons x Angstroem Tr[quadrupol] -14427.867627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010228 eV added-field ion interaction -36.730184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75048E-02 rms(broyden)= 0.75046E-02 rms(prec ) = 0.89855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 13.4196 8.8916 3.7083 2.6500 2.2900 1.9635 1.5385 1.5385 1.1837 0.9425 0.9425 0.7998 0.7998 0.8089 0.6488 0.6488 0.5574 0.5574 0.5599 0.4763 0.3401 0.3401 0.4207 0.4207 0.3680 0.1406 0.3296 0.3296 0.1650 0.1737 0.1836 0.1981 0.2075 0.3052 0.2880 0.2810 0.2668 0.2493 0.2493 0.2352 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.91188079 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403103.99553380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91969853 PAW double counting = 61904.72740430 -60283.26814530 entropy T*S EENTRO = -0.00097849 eigenvalues EBANDS = -2371.34460630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88596906 eV energy without entropy = -416.88499057 energy(sigma->0) = -416.88564289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8807 total energy-change (2. order) :-0.2910280E-03 (-0.6836990E-05) number of electron 674.0000009 magnetization -0.0052487 augmentation part 200.2171049 magnetization -0.0040324 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.600160 electrons x Angstroem Tr[quadrupol] -14427.868877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010538 eV added-field ion interaction -39.073489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62938E-02 rms(broyden)= 0.62935E-02 rms(prec ) = 0.75214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 13.8704 8.8670 4.0228 2.6281 2.4776 1.9821 1.4875 1.4875 1.3255 1.0069 1.0069 0.8008 0.8008 0.8372 0.7721 0.5658 0.5658 0.5893 0.5893 0.5581 0.4653 0.3036 0.3036 0.4066 0.3605 0.3605 0.3685 0.1437 0.3207 0.1651 0.1736 0.1829 0.1934 0.2016 0.3001 0.2889 0.2813 0.2591 0.2591 0.2446 0.2446 0.2447 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.56826560 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403106.48079105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92016671 PAW double counting = 61904.52212164 -60283.06338245 entropy T*S EENTRO = -0.00100074 eigenvalues EBANDS = -2366.51595100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88626008 eV energy without entropy = -416.88525934 energy(sigma->0) = -416.88592650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7004 total energy-change (2. order) : 0.2275589E-03 (-0.2043086E-05) number of electron 674.0000009 magnetization 0.0057064 augmentation part 200.2163529 magnetization 0.0063314 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.605315 electrons x Angstroem Tr[quadrupol] -14427.637202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010719 eV added-field ion interaction -44.827276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57279E-02 rms(broyden)= 0.57277E-02 rms(prec ) = 0.68666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2227 13.9570 8.8646 4.2932 2.6363 2.5553 1.9770 1.5245 1.5245 1.4766 1.0811 0.9031 0.9031 0.8037 0.8037 0.8318 0.5672 0.5672 0.6236 0.6236 0.5727 0.3063 0.3063 0.4734 0.4065 0.4065 0.3695 0.3695 0.3460 0.1544 0.1652 0.1736 0.1830 0.1860 0.2013 0.3156 0.2975 0.2885 0.2442 0.2442 0.2683 0.2654 0.2549 0.2383 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.81429740 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403107.66134072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92000482 PAW double counting = 61904.40199016 -60282.94238115 entropy T*S EENTRO = -0.00101213 eigenvalues EBANDS = -2359.58190211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88603252 eV energy without entropy = -416.88502040 energy(sigma->0) = -416.88569515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6616 total energy-change (2. order) : 0.1474857E-03 (-0.1229845E-05) number of electron 674.0000009 magnetization 0.0113061 augmentation part 200.2157351 magnetization 0.0093697 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.608235 electrons x Angstroem Tr[quadrupol] -14427.575026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010823 eV added-field ion interaction -46.858274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50196E-02 rms(broyden)= 0.50194E-02 rms(prec ) = 0.60045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 8.9210 8.2245 3.3763 2.1200 2.0491 1.2764 1.2764 1.5156 1.2972 1.2972 1.1512 0.7791 0.7791 0.8220 0.6693 0.6693 0.5568 0.5380 0.5380 0.0950 0.4509 0.4272 0.4046 0.3455 0.3455 0.3350 0.3104 0.1645 0.1685 0.2943 0.1846 0.1940 0.2115 0.2115 0.2751 0.2533 0.2491 0.2374 0.2422 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.78319581 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403108.52262142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91982721 PAW double counting = 61904.26191529 -60282.80087272 entropy T*S EENTRO = -0.00101781 eigenvalues EBANDS = -2356.69062261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88588504 eV energy without entropy = -416.88486723 energy(sigma->0) = -416.88554577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7260 total energy-change (2. order) : 0.1048812E-03 (-0.2706134E-05) number of electron 674.0000009 magnetization 0.0092764 augmentation part 200.2148490 magnetization 0.0056901 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.613828 electrons x Angstroem Tr[quadrupol] -14427.349623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011023 eV added-field ion interaction -52.783460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42256E-02 rms(broyden)= 0.42253E-02 rms(prec ) = 0.50176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1110 9.0788 9.0788 3.5171 2.2204 2.1419 1.2907 1.2907 1.7117 1.3000 1.3000 1.1511 0.8133 0.8133 0.8697 0.6508 0.6508 0.5449 0.5449 0.5561 0.0946 0.4512 0.4512 0.4018 0.3585 0.3585 0.1646 0.1679 0.1844 0.1913 0.3333 0.3176 0.2971 0.2971 0.2147 0.2335 0.2335 0.2398 0.2452 0.2540 0.2720 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.85780901 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403110.05112477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91931169 PAW double counting = 61903.92894894 -60282.46622379 entropy T*S EENTRO = -0.00103129 eigenvalues EBANDS = -2349.23778116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88578016 eV energy without entropy = -416.88474886 energy(sigma->0) = -416.88543639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7153 total energy-change (2. order) : 0.1035835E-03 (-0.2242622E-05) number of electron 674.0000009 magnetization 0.0061192 augmentation part 200.2141802 magnetization 0.0027779 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.614558 electrons x Angstroem Tr[quadrupol] -14428.881214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011049 eV added-field ion interaction -23.508350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43715E-02 rms(broyden)= 0.43712E-02 rms(prec ) = 0.60513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 9.2632 9.2632 3.5892 2.3583 2.1371 1.4944 1.4944 1.7121 1.3147 1.3147 1.1512 0.8686 0.7742 0.7742 0.6297 0.6297 0.0346 0.6369 0.5621 0.5621 0.5010 0.5010 0.4065 0.3653 0.3355 0.3355 0.3379 0.1643 0.1668 0.1827 0.1899 0.1920 0.3027 0.3027 0.2925 0.2381 0.2381 0.2720 0.2375 0.2455 0.2485 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.13289329 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403111.28706226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91864926 PAW double counting = 61903.69818819 -60282.23488638 entropy T*S EENTRO = -0.00102613 eigenvalues EBANDS = -2377.27674375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88567657 eV energy without entropy = -416.88465045 energy(sigma->0) = -416.88533453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5545 total energy-change (2. order) :-0.2967181E-04 (-0.2759340E-06) number of electron 674.0000009 magnetization 0.0061322 augmentation part 200.2141413 magnetization 0.0035782 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.613505 electrons x Angstroem Tr[quadrupol] -14429.628091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011011 eV added-field ion interaction -8.824253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46601E-02 rms(broyden)= 0.46600E-02 rms(prec ) = 0.66156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 9.2497 9.2497 3.9466 2.3500 1.6019 1.6019 2.0105 1.8823 1.4953 1.1458 1.0623 0.8915 0.8305 0.8305 0.6893 0.6893 0.7010 0.0323 0.5478 0.5478 0.5229 0.5229 0.4140 0.3865 0.3672 0.1643 0.1668 0.1829 0.1881 0.1916 0.2446 0.2446 0.3314 0.3130 0.3130 0.2909 0.2909 0.2746 0.2364 0.2427 0.2427 0.2470 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.81702856 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403111.34256174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91842524 PAW double counting = 61903.69594998 -60282.23286319 entropy T*S EENTRO = -0.00102250 eigenvalues EBANDS = -2391.90497381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88570625 eV energy without entropy = -416.88468375 energy(sigma->0) = -416.88536541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4410 total energy-change (2. order) :-0.7800147E-05 (-0.8496793E-07) number of electron 674.0000009 magnetization 0.0061322 augmentation part 200.2141413 magnetization 0.0035782 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.612811 electrons x Angstroem Tr[quadrupol] -14430.000597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010987 eV added-field ion interaction -1.500652 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14065369 Ewald energy TEWEN = 353063.21367790 -Hartree energ DENC = -403111.35252985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91842618 PAW double counting = 61903.69281106 -60282.22971486 entropy T*S EENTRO = -0.00102031 eigenvalues EBANDS = -2399.21865116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88571405 eV energy without entropy = -416.88469374 energy(sigma->0) = -416.88537394 -------------------------------------------------------------------------------------------------------- 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 -73.6283 2 -73.6195 3 -73.6218 4 -73.6260 5 -73.6302 6 -73.6283 7 -73.6276 8 -73.6332 9 -73.6347 10 -73.6180 11 -73.6279 12 -73.6160 13 -73.6305 14 -73.6197 15 -73.6338 16 -73.6241 17 -74.1392 18 -74.1530 19 -74.1406 20 -74.1405 21 -74.1347 22 -74.1518 23 -74.1423 24 -74.1612 25 -74.1450 26 -74.1382 27 -74.1421 28 -74.1391 29 -74.1465 30 -74.1448 31 -74.1442 32 -74.1555 33 -74.1855 34 -74.1396 35 -74.1654 36 -74.1476 37 -74.1323 38 -74.1311 39 -74.1372 40 -74.1384 41 -74.1487 42 -74.1397 43 -74.1440 44 -74.1417 45 -74.1316 46 -74.1404 47 -74.1606 48 -74.1288 49 -73.7066 50 -73.5945 51 -73.6494 52 -73.6131 53 -73.6670 54 -73.6057 55 -73.6392 56 -73.6280 57 -73.6193 58 -73.6275 59 -73.6230 60 -73.6255 61 -73.6430 62 -73.6593 63 -73.6183 64 -73.6308 65 -40.0019 66 -39.9488 67 -39.5326 68 -39.9549 69 -76.3257 70 -76.0741 71 -77.3941 72 -77.5740 73 -95.5202 E-fermi : 0.0246 XC(G=0): -5.1347 alpha+bet : -5.3860 Fermi energy: 0.0245915791 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3521 1.00000 2 -21.9541 1.00000 3 -21.0046 1.00000 4 -20.6581 1.00000 5 -11.2907 1.00000 6 -9.5808 1.00000 7 -9.2304 1.00000 8 -8.4847 1.00000 9 -8.2119 1.00000 10 -7.7458 1.00000 11 -7.7422 1.00000 12 -7.7398 1.00000 13 -7.7353 1.00000 14 -7.7315 1.00000 15 -7.7289 1.00000 16 -7.7141 1.00000 17 -7.5989 1.00000 18 -7.3013 1.00000 19 -7.1013 1.00000 20 -7.0525 1.00000 21 -6.8083 1.00000 22 -6.8070 1.00000 23 -6.8048 1.00000 24 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-.771E+01 -.552E-02 -.159E-02 -.497E-01 ----------------------------------------------------------------------------------------------- -.674E+02 -.144E+02 -.464E+02 -.227E-12 0.199E-12 -.864E-11 0.674E+02 0.145E+02 0.322E+02 0.540E-01 -.329E-01 0.142E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00274 6.36643 0.01889 0.002110 -0.002661 -0.008909 9.61911 8.76644 0.01515 -0.001238 -0.000304 -0.003290 8.23288 6.36685 0.01686 -0.000579 0.000383 -0.015401 6.84482 8.76726 0.02344 -0.000415 -0.001588 -0.010136 12.38811 3.96458 0.01994 0.004726 -0.002295 -0.008764 11.00445 1.56238 0.02943 0.002384 -0.003785 -0.002560 9.61859 3.96428 0.02049 0.001463 -0.002924 -0.013686 2.68993 1.56598 0.02268 0.001118 -0.000714 -0.001620 15.16034 8.76647 0.02822 0.003123 -0.001950 -0.009405 13.77226 6.36761 0.01552 0.002252 -0.002580 -0.005081 12.38792 8.76549 0.02174 0.003255 -0.003217 -0.000623 5.45902 6.36661 0.01404 0.001184 0.000397 -0.009910 8.23135 1.56204 0.02564 0.001733 -0.002801 -0.005936 6.84701 3.96342 0.01788 -0.001124 -0.000778 -0.018547 5.46035 1.56334 0.02651 0.000088 -0.003325 -0.004155 4.07381 3.96386 0.01675 -0.000364 0.001763 -0.007880 12.38878 7.16151 2.31736 0.002844 -0.001180 -0.007406 11.00548 4.75853 2.31437 0.002651 0.001146 -0.017437 9.61979 7.16461 2.31225 0.004264 -0.003030 -0.018380 13.77546 4.76102 2.30849 0.004169 -0.001224 -0.004331 11.00474 9.56119 2.32253 0.004288 0.005060 -0.008100 4.08066 2.36407 2.32312 0.004645 0.005497 0.006787 8.23595 9.56697 2.31294 -0.001850 0.005110 -0.008806 12.39531 2.36012 2.32260 0.001659 0.005287 -0.000696 8.23323 4.76064 2.30758 -0.003688 -0.004292 -0.018393 6.84486 7.16229 2.30936 0.002850 -0.005209 -0.018540 5.46018 4.76002 2.30566 0.006832 -0.000119 -0.016569 15.16045 7.15991 2.31382 -0.001551 0.000779 -0.011079 9.61969 2.35697 2.31948 -0.004762 0.007116 -0.005074 13.77414 9.56131 2.32501 0.000632 -0.000715 -0.004065 6.84695 2.36038 2.32094 0.004140 0.009294 -0.009804 16.54819 9.55776 2.33076 -0.000908 0.007506 -0.012244 5.46380 3.15586 4.57684 0.038198 0.015087 0.043341 4.07066 5.55504 4.55316 -0.006532 0.003568 -0.000998 2.68931 3.15510 4.57879 -0.000134 0.002072 0.000178 12.38595 5.55248 4.56841 0.005987 0.000701 -0.009609 6.84651 0.75734 4.58620 0.001246 0.000010 -0.001410 11.00348 7.95937 4.57938 0.004696 0.006325 -0.010829 4.07483 0.76055 4.58245 0.002345 0.004461 -0.005217 13.77528 7.96337 4.57513 0.004185 0.005590 -0.003919 9.62474 5.55536 4.55988 0.005552 0.003245 -0.036759 8.23978 3.15298 4.56658 -0.018099 -0.005189 -0.028150 6.84921 5.55769 4.54866 -0.005835 0.005947 -0.044201 11.00940 3.14677 4.57417 0.015376 -0.004936 -0.033468 8.23214 7.97629 4.55651 -0.001359 0.021853 -0.044691 1.30316 0.75794 4.58499 -0.000713 0.010292 -0.005496 5.46066 7.95745 4.58040 0.003236 0.013820 -0.027991 9.61979 0.75483 4.58797 -0.001362 0.010269 -0.007761 6.84582 3.94755 6.83739 -0.037694 -0.012694 -0.041371 5.45678 1.54575 6.88715 -0.005636 -0.015032 -0.008503 4.05555 3.95113 6.85170 -0.021756 -0.000944 -0.015790 8.23325 1.55067 6.88502 0.005301 -0.015209 -0.028247 5.45955 6.36111 6.83041 -0.023364 0.050715 -0.059079 15.15657 8.75651 6.88983 -0.000271 0.009284 -0.011977 13.75770 6.36312 6.84336 -0.000572 0.004098 -0.003096 12.38668 8.75754 6.88620 0.002152 0.010023 -0.010416 2.68246 1.54859 6.88652 0.009238 0.008651 -0.014798 12.38200 3.95278 6.87712 0.013570 0.007490 -0.014041 11.00147 1.55074 6.89054 0.008101 0.000813 -0.021980 9.63360 3.94969 6.85131 0.083776 -0.006965 -0.118048 9.61853 8.76075 6.87941 0.008475 0.013139 -0.013474 8.25023 6.38371 6.80693 0.071459 0.164642 -0.237367 6.84851 8.76001 6.88207 -0.004504 0.014180 -0.014216 11.00429 6.35751 6.87614 0.000865 0.001217 -0.019021 8.21218 3.97936 9.34853 0.316238 -0.135563 -0.080707 8.16424 5.40942 8.71152 0.563209 0.563569 -0.470619 5.55788 4.86826 9.53825 0.303053 -0.098564 0.034745 4.70278 6.13738 9.51651 -0.169949 0.263055 0.040961 7.65104 4.76639 9.22865 -1.109660 -0.204577 -0.090527 4.67524 5.19563 9.28030 -0.167613 -0.087438 0.088878 8.64414 3.45187 11.04357 -0.365508 -0.185746 0.642219 6.48592 4.70407 11.43876 -1.370512 0.304857 -0.177798 7.69737 4.14005 11.92157 1.798882 -0.750763 1.141293 ----------------------------------------------------------------------------------- total drift: -0.001124 0.000637 -0.000197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5875967480 eV energy without entropy= -454.5865764387 energy(sigma->0) = -454.58725664 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 2 0.375 0.214 7.203 7.792 3 0.375 0.214 7.204 7.792 4 0.375 0.214 7.203 7.793 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.204 7.794 7 0.375 0.214 7.203 7.793 8 0.376 0.214 7.203 7.793 9 0.376 0.214 7.203 7.792 10 0.375 0.213 7.204 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.213 7.204 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.204 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.837 20 0.365 0.274 7.199 7.838 21 0.365 0.272 7.199 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 7.838 26 0.365 0.273 7.199 7.838 27 0.366 0.274 7.199 7.839 28 0.365 0.273 7.199 7.837 29 0.365 0.273 7.198 7.836 30 0.365 0.273 7.197 7.836 31 0.366 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.190 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.834 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.197 7.835 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.198 7.838 45 0.366 0.274 7.201 7.841 46 0.365 0.274 7.197 7.836 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.198 7.836 49 0.363 0.219 7.210 7.792 50 0.374 0.213 7.206 7.793 51 0.365 0.212 7.209 7.786 52 0.375 0.214 7.204 7.794 53 0.368 0.216 7.213 7.797 54 0.375 0.214 7.204 7.793 55 0.376 0.215 7.207 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.202 7.792 58 0.376 0.215 7.203 7.793 59 0.375 0.215 7.201 7.792 60 0.377 0.217 7.215 7.809 61 0.376 0.217 7.200 7.793 62 0.384 0.226 7.226 7.836 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.202 7.794 65 1.175 0.686 0.372 2.233 66 1.200 0.719 0.369 2.288 67 1.168 0.658 0.357 2.182 68 1.186 0.639 0.357 2.182 69 0.148 0.643 0.000 0.791 70 0.148 0.640 0.000 0.787 71 0.155 0.622 0.000 0.778 72 0.155 0.626 0.000 0.782 73 0.521 0.700 0.115 1.336 -------------------------------------------------- tot 29.55 21.56 462.45 513.56 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 0.01 0.01 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): 5698.201 User time (sec): 4892.104 System time (sec): 806.097 Elapsed time (sec): 5701.285 Maximum memory used (kb): 212572. Average memory used (kb): N/A Minor page faults: 163622 Major page faults: 0 Voluntary context switches: 3178