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 2024.09.27 19:50:01 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 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 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 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 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 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 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 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 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 23 2.77 38 2.77 26 2.78 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- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 39 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 24 2.77 20 2.77 21 2.77 15 2.80 8 2.81 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 2.78 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 22 2.77 18 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 2.78 47 2.78 23 2.78 4 2.79 3 2.79 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 2.80 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 21 2.77 25 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 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 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78 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 55 2.80 51 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.78 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 39 2.77 38 2.77 21 2.77 42 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 41 2.77 37 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 22 2.77 21 2.77 37 2.77 46 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 25 2.76 19 2.76 62 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 2.80 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 34 2.78 42 2.78 45 2.79 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 48 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 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.79 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 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 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 44 2.77 32 2.77 42 2.77 40 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 2.71 33 2.76 52 2.77 50 2.78 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 2.78 52 2.78 51 2.79 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 2.79 53 2.79 33 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 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 43 2.79 51 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 57 2.78 55 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 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 49 2.79 42 2.80 62 2.80 41 2.80 61 0.411 0.913 0.237- 62 2.75 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 0.235- 66 2.20 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 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 2.81 45 2.82 64 0.662 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 0.532 0.413 0.322- 69 0.90 66 1.52 66 0.453 0.559 0.302- 69 0.88 65 1.52 62 2.20 49 2.71 67 0.248 0.506 0.328- 70 0.96 68 1.53 68 0.105 0.638 0.327- 70 0.96 67 1.53 69 0.451 0.494 0.319- 66 0.88 65 0.90 70 0.152 0.541 0.320- 68 0.96 67 0.96 71 0.599 0.366 0.379- 72 0.332 0.498 0.394- 73 0.481 0.427 0.407- 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) 0.660863180 0.663084920 0.000659820 0.411087750 0.913044970 0.000509290 0.411036950 0.663128450 0.000615960 0.160826770 0.913134540 0.000815920 0.910885590 0.412929710 0.000702780 0.911208080 0.162741380 0.001014270 0.661127150 0.412904990 0.000731160 0.161098860 0.163088460 0.000774610 0.910875850 0.913045080 0.000966110 0.910606360 0.663194990 0.000539790 0.660873090 0.912942520 0.000735160 0.160828740 0.663108780 0.000492300 0.661103790 0.162681900 0.000884530 0.411202980 0.412791350 0.000631110 0.411088800 0.162837220 0.000921990 0.161029580 0.412828190 0.000609640 0.744476230 0.745896460 0.079771300 0.744870320 0.495613030 0.079695240 0.494585030 0.746216200 0.079607110 0.994547380 0.495862750 0.079460950 0.494707610 0.995796150 0.079942420 0.244988170 0.246206520 0.079999230 0.244675350 0.996432440 0.079616490 0.995171250 0.245770180 0.079941210 0.494751130 0.495799740 0.079452520 0.244387350 0.745975220 0.079481780 0.244648260 0.495714390 0.079369960 0.994553370 0.745725780 0.079637410 0.744968140 0.245453070 0.079838260 0.744451100 0.995823980 0.080033510 0.494653070 0.245825900 0.079910880 0.994856210 0.995480110 0.080223700 0.328490370 0.328716730 0.157587970 0.077871190 0.578553820 0.156718930 0.078250710 0.328596870 0.157607060 0.828035970 0.578286870 0.157277500 0.578081190 0.078859710 0.157876260 0.578007840 0.828942060 0.157657190 0.327938710 0.079242330 0.157755020 0.827789380 0.829426740 0.157482340 0.578869310 0.578601460 0.156991510 0.579180660 0.328327040 0.157180230 0.328330200 0.578960630 0.156563510 0.829257870 0.327657540 0.157466550 0.327109940 0.830790310 0.156858030 0.078085390 0.078979780 0.157848460 0.078115840 0.828853320 0.157665620 0.828422000 0.078602930 0.157935550 0.412006920 0.411106530 0.235343230 0.411666080 0.160917170 0.237090080 0.159844870 0.411544910 0.235883960 0.661909170 0.161415910 0.236979250 0.161175490 0.662568410 0.235129340 0.911059560 0.912029970 0.237163600 0.909549650 0.662747730 0.235552690 0.661224740 0.912064340 0.237051070 0.161284700 0.161315240 0.237084600 0.911011250 0.411676610 0.236759540 0.911596320 0.161491030 0.237225500 0.663232920 0.411444090 0.235940510 0.411348180 0.912544590 0.236839400 0.411891920 0.664626890 0.234526030 0.161494620 0.912477110 0.236919140 0.661542660 0.662197700 0.236750590 0.531740840 0.413008410 0.321974380 0.452713440 0.559002040 0.301680880 0.247617310 0.505617060 0.328010250 0.104818030 0.638284790 0.327168470 0.451204710 0.494365410 0.318981380 0.151941940 0.540977270 0.319755770 0.599061360 0.365888890 0.378987170 0.331800950 0.497618530 0.394298150 0.480556500 0.426911290 0.406628250 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) 0.66086318 0.66308492 0.00065982 0.41108775 0.91304497 0.00050929 0.41103695 0.66312845 0.00061596 0.16082677 0.91313454 0.00081592 0.91088559 0.41292971 0.00070278 0.91120808 0.16274138 0.00101427 0.66112715 0.41290499 0.00073116 0.16109886 0.16308846 0.00077461 0.91087585 0.91304508 0.00096611 0.91060636 0.66319499 0.00053979 0.66087309 0.91294252 0.00073516 0.16082874 0.66310878 0.00049230 0.66110379 0.16268190 0.00088453 0.41120298 0.41279135 0.00063111 0.41108880 0.16283722 0.00092199 0.16102958 0.41282819 0.00060964 0.74447623 0.74589646 0.07977130 0.74487032 0.49561303 0.07969524 0.49458503 0.74621620 0.07960711 0.99454738 0.49586275 0.07946095 0.49470761 0.99579615 0.07994242 0.24498817 0.24620652 0.07999923 0.24467535 0.99643244 0.07961649 0.99517125 0.24577018 0.07994121 0.49475113 0.49579974 0.07945252 0.24438735 0.74597522 0.07948178 0.24464826 0.49571439 0.07936996 0.99455337 0.74572578 0.07963741 0.74496814 0.24545307 0.07983826 0.74445110 0.99582398 0.08003351 0.49465307 0.24582590 0.07991088 0.99485621 0.99548011 0.08022370 0.32849037 0.32871673 0.15758797 0.07787119 0.57855382 0.15671893 0.07825071 0.32859687 0.15760706 0.82803597 0.57828687 0.15727750 0.57808119 0.07885971 0.15787626 0.57800784 0.82894206 0.15765719 0.32793871 0.07924233 0.15775502 0.82778938 0.82942674 0.15748234 0.57886931 0.57860146 0.15699151 0.57918066 0.32832704 0.15718023 0.32833020 0.57896063 0.15656351 0.82925787 0.32765754 0.15746655 0.32710994 0.83079031 0.15685803 0.07808539 0.07897978 0.15784846 0.07811584 0.82885332 0.15766562 0.82842200 0.07860293 0.15793555 0.41200692 0.41110653 0.23534323 0.41166608 0.16091717 0.23709008 0.15984487 0.41154491 0.23588396 0.66190917 0.16141591 0.23697925 0.16117549 0.66256841 0.23512934 0.91105956 0.91202997 0.23716360 0.90954965 0.66274773 0.23555269 0.66122474 0.91206434 0.23705107 0.16128470 0.16131524 0.23708460 0.91101125 0.41167661 0.23675954 0.91159632 0.16149103 0.23722550 0.66323292 0.41144409 0.23594051 0.41134818 0.91254459 0.23683940 0.41189192 0.66462689 0.23452603 0.16149462 0.91247711 0.23691914 0.66154266 0.66219770 0.23675059 0.53174084 0.41300841 0.32197438 0.45271344 0.55900204 0.30168088 0.24761731 0.50561706 0.32801025 0.10481803 0.63828479 0.32716847 0.45120471 0.49436541 0.31898138 0.15194194 0.54097727 0.31975577 0.59906136 0.36588889 0.37898717 0.33180095 0.49761853 0.39429815 0.48055650 0.42691129 0.40662825 position of ions in cartesian coordinates (Angst): 11.00270098 6.36663402 0.01916936 9.61910685 8.76663455 0.01479610 8.23314409 6.36705198 0.01789512 6.84498514 8.76749456 0.02370444 12.38795151 3.96475966 0.02041745 11.00462061 1.56256729 0.02946699 9.61876785 3.96452231 0.02124196 2.69015940 1.56589979 0.02250429 15.16020769 8.76663561 0.02806783 13.77218859 6.36769086 0.01568220 12.38788378 8.76565087 0.02135817 5.45900187 6.36686311 0.01430250 8.23140986 1.56199619 0.02569773 6.84725384 3.96343119 0.01833527 5.46037991 1.56348750 0.02678603 4.07381082 3.96378491 0.01771151 12.38877200 7.16175204 2.31754866 11.00570775 4.75864657 2.31533893 9.62002595 7.16482204 2.31277854 13.77523643 4.76104426 2.30853224 11.00491876 9.56117302 2.32252011 4.08099247 2.36396087 2.32417058 8.23636357 9.56728238 2.31305106 12.39577774 2.35977134 2.32248495 8.23369654 4.76043927 2.30828733 6.84477365 7.16250826 2.30913740 5.46035813 4.75961978 2.30588876 15.16040586 7.16011325 2.31365883 9.62004323 2.35672660 2.31949401 13.77395391 9.56144023 2.32516649 6.84689207 2.36030634 2.32160379 16.54826387 9.55813855 2.33069197 5.46416409 3.15618566 4.57831060 4.07053376 5.55500559 4.55306289 2.68911779 3.15503482 4.57886521 12.38605515 5.55244246 4.56929070 6.84628262 0.75717438 4.58668612 11.00351283 7.95911740 4.58032161 4.07509922 0.76084812 4.58316381 13.77550236 7.96377107 4.57524180 9.62531345 5.55546300 4.56098200 8.24138181 3.15244404 4.56646477 6.84960266 5.55891159 4.54854757 11.01025127 3.14601581 4.57478306 8.23207881 7.97686344 4.55710408 1.30354524 0.75832724 4.58587847 5.46076874 7.95826536 4.58056652 9.62036247 0.75470890 4.58840864 6.84682733 3.94725433 6.83728844 5.45613645 1.54505207 6.88803864 4.05356226 3.95146345 6.85299795 8.23332108 1.54984074 6.88481876 5.45985074 6.36167473 6.83107442 15.15661725 8.75688899 6.89017458 13.75799359 6.36339648 6.84337376 12.38691434 8.75721900 6.88690531 2.68239004 1.54887416 6.88787944 12.38239819 3.95272797 6.87843566 11.00199374 1.55056201 6.89197292 9.63401589 3.95049542 6.85464086 9.61922038 8.76183013 6.88075578 8.25092958 6.38143930 6.81354681 6.84874510 8.76118222 6.88307242 11.00531605 6.35811535 6.87817564 8.18484819 3.96551530 9.35413228 8.11798766 5.36727846 8.76455716 5.54817064 4.85470063 9.52948886 4.70040626 6.12851467 9.50503312 7.74295065 4.74666750 9.26717841 4.68344499 5.19421297 9.28967631 8.67001934 3.51309551 11.01049134 6.43716671 4.77790245 11.45531223 7.69444249 4.09900431 11.81353138 -------------------------------------------------------------------------------------------------------- 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 4617 (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 : 9016 total energy-change (2. order) : 0.4230551E+04 (-0.2539683E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14431.443820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532397 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403596.25190587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.28974173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00109756 eigenvalues EBANDS = 2457.18911131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.55125933 eV energy without entropy = 4230.55235689 energy(sigma->0) = 4230.55162518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4334046E+04 (-0.3932595E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14431.443820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532397 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403596.25190587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.28974173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00220351 eigenvalues EBANDS = -1876.85624261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.49520053 eV energy without entropy = -103.49299702 energy(sigma->0) = -103.49446603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3227509E+03 (-0.3016192E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14431.443820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532397 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403596.25190587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.28974173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00923021 eigenvalues EBANDS = -2199.61854324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.24606745 eV energy without entropy = -426.25529766 energy(sigma->0) = -426.24914419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.8381732E+01 (-0.8284689E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14431.443820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532397 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403596.25190587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.28974173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01056163 eigenvalues EBANDS = -2208.00160712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.62779990 eV energy without entropy = -434.63836153 energy(sigma->0) = -434.63132045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.2961089E+00 (-0.2954098E+00) number of electron 674.0000009 magnetization 69.8683723 augmentation part 188.4063840 magnetization 53.6740511 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14431.443820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10064E+02 rms(broyden)= 0.10064E+02 rms(prec ) = 0.10140E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532397 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403596.25190587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.28974173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01058279 eigenvalues EBANDS = -2208.29773722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92390884 eV energy without entropy = -434.93449163 energy(sigma->0) = -434.92743644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9725 total energy-change (2. order) : 0.4638639E+02 (-0.1133294E+02) number of electron 674.0000010 magnetization 67.2119649 augmentation part 199.5884087 magnetization 50.5162905 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.849063 electrons x Angstroem Tr[quadrupol] -14418.526375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021091 eV added-field ion interaction 12.214307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73594E+01 rms(broyden)= 0.73588E+01 rms(prec ) = 0.79354E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84550861 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -402763.21776858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.28330111 PAW double counting = 52175.08607597 -50467.15746379 entropy T*S EENTRO = 0.00723557 eigenvalues EBANDS = -2922.20257441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.53752347 eV energy without entropy = -388.54475904 energy(sigma->0) = -388.53993532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11483 total energy-change (2. order) :-0.4478698E+03 (-0.4846609E+02) number of electron 674.0000008 magnetization 65.7409899 augmentation part 181.5175984 magnetization 45.5856557 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -6.851939 electrons x Angstroem Tr[quadrupol] -14438.507368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.373522 eV added-field ion interaction -98.569453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15252E+02 rms(broyden)= 0.15252E+02 rms(prec ) = 0.20549E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5951 1.0496 0.1406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.70931766 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403589.71018160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.26944758 PAW double counting = 56058.90412454 -54382.92099217 entropy T*S EENTRO = 0.01061999 eigenvalues EBANDS = -2392.48784614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -836.40734810 eV energy without entropy = -836.41796809 energy(sigma->0) = -836.41088810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9944 total energy-change (2. order) : 0.3391336E+03 (-0.1107545E+02) number of electron 674.0000010 magnetization 62.8966829 augmentation part 195.2395000 magnetization 50.6913539 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.451257 electrons x Angstroem Tr[quadrupol] -14436.029375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061617 eV added-field ion interaction 33.867312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92350E+01 rms(broyden)= 0.92346E+01 rms(prec ) = 0.10351E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6160 1.3721 0.3073 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.45798802 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403410.28297941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.19299202 PAW double counting = 58022.46229932 -56370.77768055 entropy T*S EENTRO = -0.00405048 eigenvalues EBANDS = -2342.14043451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.27370354 eV energy without entropy = -497.26965306 energy(sigma->0) = -497.27235338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.6243890E+02 (-0.6895514E+01) number of electron 674.0000009 magnetization 59.9466467 augmentation part 199.2385446 magnetization 49.8698780 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.141055 electrons x Angstroem Tr[quadrupol] -14416.001667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038091 eV added-field ion interaction -33.437255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64275E+01 rms(broyden)= 0.64272E+01 rms(prec ) = 0.88626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 1.7096 0.6836 0.3636 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.17694646 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -402775.32878679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17957979 PAW double counting = 60863.68685207 -59242.18504719 entropy T*S EENTRO = -0.00905811 eigenvalues EBANDS = -2821.17345142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83480315 eV energy without entropy = -434.82574504 energy(sigma->0) = -434.83178378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) : 0.6212543E+02 (-0.4001619E+01) number of electron 674.0000009 magnetization 57.6622070 augmentation part 200.0537245 magnetization 41.5417174 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.052732 electrons x Angstroem Tr[quadrupol] -14442.833493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.123274 eV added-field ion interaction -72.402080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30065E+01 rms(broyden)= 0.30064E+01 rms(prec ) = 0.41465E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 1.8253 0.6655 0.6655 0.3423 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.12693843 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403417.84338928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.23756690 PAW double counting = 61496.56302390 -59869.51049245 entropy T*S EENTRO = 0.01107459 eigenvalues EBANDS = -2088.11225985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.70937570 eV energy without entropy = -372.72045029 energy(sigma->0) = -372.71306723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.1534274E+02 (-0.1873235E+01) number of electron 674.0000010 magnetization 56.2468993 augmentation part 200.8012714 magnetization 40.6193494 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.032314 electrons x Angstroem Tr[quadrupol] -14447.168688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.139749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44663E+01 rms(broyden)= 0.44655E+01 rms(prec ) = 0.60266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.1878 0.7171 0.5046 0.5046 0.1241 0.2977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51251348 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403432.28294663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15500491 PAW double counting = 62184.88213941 -60562.26474366 entropy T*S EENTRO = -0.01271312 eigenvalues EBANDS = -2152.85953457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.05211813 eV energy without entropy = -388.03940501 energy(sigma->0) = -388.04788043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9947 total energy-change (2. order) : 0.1520910E+02 (-0.4995274E+00) number of electron 674.0000010 magnetization 55.1784653 augmentation part 200.9474104 magnetization 40.1616088 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.005284 electrons x Angstroem Tr[quadrupol] -14441.969620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.170611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24613E+01 rms(broyden)= 0.24611E+01 rms(prec ) = 0.30328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6761 2.0537 0.5341 0.5341 0.6017 0.6017 0.1241 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82290241 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403342.58827867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84395412 PAW double counting = 62821.53574724 -61206.28216497 entropy T*S EENTRO = -0.01017272 eigenvalues EBANDS = -2220.98316766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.84301822 eV energy without entropy = -372.83284550 energy(sigma->0) = -372.83962731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.1965757E+01 (-0.1826180E+00) number of electron 674.0000010 magnetization 54.2692505 augmentation part 201.2143257 magnetization 38.4636024 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.209723 electrons x Angstroem Tr[quadrupol] -14437.040600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 5.519951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17003E+01 rms(broyden)= 0.17003E+01 rms(prec ) = 0.20762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6423 2.0712 0.6399 0.6399 0.5089 0.5089 0.1241 0.2699 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.17095698 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403231.32417875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60288181 PAW double counting = 62597.98619620 -60980.43498712 entropy T*S EENTRO = -0.01435040 eigenvalues EBANDS = -2337.68194176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.87726101 eV energy without entropy = -370.86291061 energy(sigma->0) = -370.87247754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.2492399E+01 (-0.1157440E+00) number of electron 674.0000010 magnetization 51.9351317 augmentation part 201.1114508 magnetization 35.9841230 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.276581 electrons x Angstroem Tr[quadrupol] -14434.562986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002238 eV added-field ion interaction 8.930095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13335E+01 rms(broyden)= 0.13335E+01 rms(prec ) = 0.14832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6562 2.1266 0.8422 0.8422 0.5590 0.4579 0.4579 0.1241 0.2902 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58014961 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403183.40195599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.73761913 PAW double counting = 62637.85218368 -61020.28161260 entropy T*S EENTRO = -0.00737616 eigenvalues EBANDS = -2388.66682973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.36966001 eV energy without entropy = -373.36228385 energy(sigma->0) = -373.36720129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10836 total energy-change (2. order) :-0.6876668E+01 (-0.1846788E+00) number of electron 674.0000010 magnetization 49.6158442 augmentation part 201.1160744 magnetization 34.3351689 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.326401 electrons x Angstroem Tr[quadrupol] -14429.752115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003117 eV added-field ion interaction 6.643212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14806E+01 rms(broyden)= 0.14805E+01 rms(prec ) = 0.17726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 2.1075 0.9342 0.9342 0.6299 0.6299 0.5519 0.5519 0.1241 0.2708 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29238749 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403107.22552003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.97525722 PAW double counting = 62839.11510860 -61222.58294682 entropy T*S EENTRO = -0.01749845 eigenvalues EBANDS = -2463.62127786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.24632780 eV energy without entropy = -380.22882935 energy(sigma->0) = -380.24049499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.5015309E+01 (-0.2188342E+00) number of electron 674.0000010 magnetization 47.7177038 augmentation part 200.6673128 magnetization 32.2133776 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.116423 electrons x Angstroem Tr[quadrupol] -14431.172614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 5.495799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13470E+01 rms(broyden)= 0.13470E+01 rms(prec ) = 0.16785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 2.1749 1.0287 1.0287 0.8166 0.6722 0.6722 0.1241 0.3656 0.3656 0.2991 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14769471 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403164.14128089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.07816640 PAW double counting = 62785.37662934 -61165.92810885 entropy T*S EENTRO = -0.00640051 eigenvalues EBANDS = -2410.60649922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.26163697 eV energy without entropy = -385.25523646 energy(sigma->0) = -385.25950347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.2460073E+01 (-0.1236214E+00) number of electron 674.0000010 magnetization 45.2966826 augmentation part 200.3118120 magnetization 30.0290120 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.045837 electrons x Angstroem Tr[quadrupol] -14433.002875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 1.206444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10238E+01 rms(broyden)= 0.10238E+01 rms(prec ) = 0.12776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7357 2.2983 1.3201 1.3201 0.6895 0.6895 0.7862 0.4338 0.4338 0.1241 0.2874 0.2537 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85867502 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403227.19088987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26041953 PAW double counting = 62773.29759089 -61152.55197426 entropy T*S EENTRO = -0.00465641 eigenvalues EBANDS = -2345.20903666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.72170971 eV energy without entropy = -387.71705330 energy(sigma->0) = -387.72015757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.3874044E+01 (-0.1199920E+00) number of electron 674.0000010 magnetization 43.2603447 augmentation part 200.2333218 magnetization 28.7959826 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.027686 electrons x Angstroem Tr[quadrupol] -14433.674587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.389544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92560E+00 rms(broyden)= 0.92558E+00 rms(prec ) = 0.11550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7340 2.2349 1.9763 1.0605 0.7196 0.7196 0.7179 0.4708 0.4708 0.1241 0.3358 0.2602 0.2602 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26272602 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403247.42242126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44589789 PAW double counting = 62747.69387309 -61126.81009260 entropy T*S EENTRO = -0.00541785 eigenvalues EBANDS = -2323.57848136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.59575402 eV energy without entropy = -391.59033617 energy(sigma->0) = -391.59394807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10846 total energy-change (2. order) :-0.2783025E+01 (-0.8103156E-01) number of electron 674.0000010 magnetization 41.8190946 augmentation part 200.3246618 magnetization 28.1783254 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.000646 electrons x Angstroem Tr[quadrupol] -14433.220223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.034330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72520E+00 rms(broyden)= 0.72519E+00 rms(prec ) = 0.88105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 2.3573 1.9931 0.9584 0.7637 0.7637 0.7708 0.5003 0.5003 0.1241 0.3236 0.3236 0.2957 0.2258 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61796267 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403229.57543422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.21757264 PAW double counting = 62656.59028791 -61035.35818981 entropy T*S EENTRO = -0.00940125 eigenvalues EBANDS = -2343.67973915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.37877916 eV energy without entropy = -394.36937791 energy(sigma->0) = -394.37564541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.1922017E+01 (-0.3092611E-01) number of electron 674.0000010 magnetization 40.2190840 augmentation part 200.4165800 magnetization 27.2095345 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.073410 electrons x Angstroem Tr[quadrupol] -14432.660200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 3.903434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68284E+00 rms(broyden)= 0.68284E+00 rms(prec ) = 0.80423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.5202 1.8841 0.8332 0.8332 0.8746 0.8746 0.5345 0.5345 0.3866 0.3866 0.1241 0.2978 0.2629 0.2381 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55556891 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403209.11528400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.61562145 PAW double counting = 62601.54575070 -60980.22037415 entropy T*S EENTRO = -0.01457743 eigenvalues EBANDS = -2368.48566418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.30079665 eV energy without entropy = -396.28621922 energy(sigma->0) = -396.29593751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10955 total energy-change (2. order) :-0.1669064E+01 (-0.3391170E-01) number of electron 674.0000010 magnetization 36.7937847 augmentation part 200.4744875 magnetization 24.5065334 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.140136 electrons x Angstroem Tr[quadrupol] -14432.113795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000575 eV added-field ion interaction 7.033346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70154E+00 rms(broyden)= 0.70153E+00 rms(prec ) = 0.82456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7686 2.7161 1.9966 1.1670 1.1670 0.7124 0.7124 0.7230 0.7230 0.4947 0.4947 0.1241 0.3369 0.2831 0.2448 0.1917 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.68506402 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403193.46084324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.38698490 PAW double counting = 62566.04040566 -60944.72763206 entropy T*S EENTRO = -0.01490393 eigenvalues EBANDS = -2387.69709790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.96986050 eV energy without entropy = -397.95495657 energy(sigma->0) = -397.96489252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.2738170E+01 (-0.1003633E+00) number of electron 674.0000010 magnetization 33.2901534 augmentation part 200.5043389 magnetization 22.2542173 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.190047 electrons x Angstroem Tr[quadrupol] -14431.749640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction 8.971286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72819E+00 rms(broyden)= 0.72819E+00 rms(prec ) = 0.84617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8242 3.1418 2.3481 1.4276 1.4276 0.7537 0.7537 0.7417 0.5403 0.5403 0.5225 0.1241 0.3846 0.3846 0.2845 0.2399 0.1919 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.62252229 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403183.54365755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.50352630 PAW double counting = 62473.56711280 -60851.73077729 entropy T*S EENTRO = -0.01304128 eigenvalues EBANDS = -2400.93187801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.70803069 eV energy without entropy = -400.69498941 energy(sigma->0) = -400.70368360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12367 total energy-change (2. order) :-0.2601209E+01 (-0.9580469E-01) number of electron 674.0000010 magnetization 28.9999908 augmentation part 200.3829784 magnetization 19.2505492 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.142910 electrons x Angstroem Tr[quadrupol] -14432.437033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000597 eV added-field ion interaction 6.319768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57241E+00 rms(broyden)= 0.57241E+00 rms(prec ) = 0.63175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 4.6530 2.2713 1.5781 1.5781 0.7822 0.7822 0.7700 0.5542 0.5542 0.6171 0.4018 0.4018 0.1241 0.2924 0.2788 0.2397 0.1918 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97146349 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403199.28900171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.69192343 PAW double counting = 62354.04515563 -60731.04326002 entropy T*S EENTRO = -0.01344993 eigenvalues EBANDS = -2384.49023290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.30923997 eV energy without entropy = -403.29579004 energy(sigma->0) = -403.30475666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12644 total energy-change (2. order) :-0.3292164E+01 (-0.1069184E+00) number of electron 674.0000010 magnetization 26.0985122 augmentation part 200.2533582 magnetization 17.9670660 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.052103 electrons x Angstroem Tr[quadrupol] -14433.780527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 2.304085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49390E+00 rms(broyden)= 0.49389E+00 rms(prec ) = 0.51330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 5.5180 2.2840 1.6304 1.6304 0.7954 0.7954 0.7038 0.7038 0.5640 0.5640 0.4187 0.4187 0.1241 0.3157 0.2863 0.2514 0.2361 0.1918 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95629847 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403223.70116089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.12153648 PAW double counting = 62266.97999234 -60643.40145551 entropy T*S EENTRO = -0.01997978 eigenvalues EBANDS = -2357.35479697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.60140381 eV energy without entropy = -406.58142403 energy(sigma->0) = -406.59474388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.2170046E+01 (-0.4288309E-01) number of electron 674.0000010 magnetization 24.4877000 augmentation part 200.1943472 magnetization 17.6166745 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.037350 electrons x Angstroem Tr[quadrupol] -14434.868560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.651712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46293E+00 rms(broyden)= 0.46292E+00 rms(prec ) = 0.46910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 5.7054 2.3254 1.6596 1.6596 0.8007 0.8007 0.6944 0.6944 0.5674 0.5674 0.4240 0.4240 0.1241 0.2995 0.2995 0.2750 0.2372 0.1917 0.2044 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00053923 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403241.15275813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29595807 PAW double counting = 62215.29644623 -60591.51489478 entropy T*S EENTRO = -0.02781493 eigenvalues EBANDS = -2336.48708795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77145021 eV energy without entropy = -408.74363527 energy(sigma->0) = -408.76217856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.1156240E+01 (-0.1309648E-01) number of electron 674.0000010 magnetization 23.2514473 augmentation part 200.1625885 magnetization 17.1567199 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.120357 electrons x Angstroem Tr[quadrupol] -14435.615471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction -5.322441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45755E+00 rms(broyden)= 0.45755E+00 rms(prec ) = 0.46172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8645 5.6930 2.3225 1.6579 1.6579 0.8004 0.8004 0.6956 0.6956 0.5674 0.5674 0.4268 0.4268 0.1241 0.3021 0.3021 0.2760 0.2377 0.1917 0.2043 0.1689 0.0360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.32942769 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403253.03243845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30887212 PAW double counting = 62180.90580421 -60556.94336073 entropy T*S EENTRO = -0.02922542 eigenvalues EBANDS = -2321.28493151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92769004 eV energy without entropy = -409.89846462 energy(sigma->0) = -409.91794823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10779 total energy-change (2. order) :-0.5667393E+00 (-0.6280251E-02) number of electron 674.0000010 magnetization 22.6617842 augmentation part 200.1509867 magnetization 17.1571620 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.168007 electrons x Angstroem Tr[quadrupol] -14436.187826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000826 eV added-field ion interaction -6.427055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46128E+00 rms(broyden)= 0.46128E+00 rms(prec ) = 0.46625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 5.6345 2.3185 1.6480 1.6480 0.8008 0.8008 0.3966 0.6947 0.6947 0.5697 0.5697 0.4433 0.4433 0.1241 0.3083 0.3083 0.2774 0.2353 0.2145 0.1912 0.1873 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22441212 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403260.65835337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83268047 PAW double counting = 62155.41214956 -60531.32127101 entropy T*S EENTRO = -0.03018206 eigenvalues EBANDS = -2312.77202708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49442932 eV energy without entropy = -410.46424726 energy(sigma->0) = -410.48436863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10602 total energy-change (2. order) :-0.2338134E+00 (-0.1520009E-02) number of electron 674.0000010 magnetization 25.7928716 augmentation part 200.1420831 magnetization 20.6127042 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.187007 electrons x Angstroem Tr[quadrupol] -14436.474874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001023 eV added-field ion interaction -6.595941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46929E+00 rms(broyden)= 0.46929E+00 rms(prec ) = 0.47419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 5.5938 2.5320 2.2241 1.5790 1.5790 0.8081 0.8081 0.7945 0.7945 0.6746 0.6746 0.5521 0.5521 0.4090 0.4090 0.1241 0.3068 0.2831 0.2501 0.2373 0.1918 0.2022 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05532814 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403264.18412898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61894323 PAW double counting = 62149.64852473 -60525.54232979 entropy T*S EENTRO = -0.02993336 eigenvalues EBANDS = -2309.11280873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72824272 eV energy without entropy = -410.69830936 energy(sigma->0) = -410.71826493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12942 total energy-change (2. order) : 0.4713613E+00 (-0.1259328E-01) number of electron 674.0000010 magnetization 28.9059111 augmentation part 200.1887114 magnetization 21.8960203 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.092642 electrons x Angstroem Tr[quadrupol] -14435.351622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -3.820386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46331E+00 rms(broyden)= 0.46330E+00 rms(prec ) = 0.47441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 5.8001 4.0971 2.2370 1.5343 1.5343 1.0520 1.0520 0.7901 0.7901 0.6457 0.6457 0.5593 0.5593 0.4206 0.4206 0.1241 0.3109 0.2872 0.2506 0.2506 0.2356 0.1918 0.2022 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83165515 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403248.75367739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11137078 PAW double counting = 62194.80903273 -60571.05877815 entropy T*S EENTRO = -0.02508505 eigenvalues EBANDS = -2326.98956149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25688137 eV energy without entropy = -410.23179632 energy(sigma->0) = -410.24851969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13834 total energy-change (2. order) :-0.1503195E+00 (-0.1287401E-01) number of electron 674.0000010 magnetization 32.2464341 augmentation part 200.2276441 magnetization 23.5513604 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.030705 electrons x Angstroem Tr[quadrupol] -14434.729325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.266244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50329E+00 rms(broyden)= 0.50328E+00 rms(prec ) = 0.53671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 5.9431 5.7994 2.3653 1.5084 1.5084 1.1829 1.1829 0.7859 0.7859 0.5683 0.5683 0.6180 0.6180 0.4335 0.4335 0.1241 0.3656 0.3039 0.2761 0.2560 0.2367 0.2022 0.1918 0.1865 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38602068 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403239.08636563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28815899 PAW double counting = 62217.07680534 -60593.53632596 entropy T*S EENTRO = -0.01415445 eigenvalues EBANDS = -2339.33950192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40720090 eV energy without entropy = -410.39304645 energy(sigma->0) = -410.40248275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14139 total energy-change (2. order) :-0.4534920E+00 (-0.1520042E-01) number of electron 674.0000010 magnetization 31.0872281 augmentation part 200.2391701 magnetization 21.2317545 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.008764 electrons x Angstroem Tr[quadrupol] -14434.251827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.361429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60572E+00 rms(broyden)= 0.60571E+00 rms(prec ) = 0.68181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 5.9050 6.0012 2.3720 1.5101 1.5101 1.1832 1.1832 0.7856 0.7856 0.6189 0.6189 0.5687 0.5687 0.4336 0.4336 0.3628 0.1241 0.3037 0.2752 0.2566 0.2365 0.2022 0.1918 0.1865 0.1705 0.0347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01371917 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403230.46617842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38681882 PAW double counting = 62209.49691249 -60585.85708537 entropy T*S EENTRO = -0.01403651 eigenvalues EBANDS = -2350.23900513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86069291 eV energy without entropy = -410.84665640 energy(sigma->0) = -410.85601408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.4244981E+00 (-0.8548916E-03) number of electron 674.0000010 magnetization 20.6876074 augmentation part 200.2360634 magnetization 11.1263159 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.003240 electrons x Angstroem Tr[quadrupol] -14434.680277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.065948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58599E+00 rms(broyden)= 0.58599E+00 rms(prec ) = 0.67159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 7.2486 2.3131 1.9175 1.9175 1.6153 1.6153 1.1733 1.1733 0.7891 0.7891 0.6373 0.6373 0.5676 0.5676 0.5490 0.4121 0.4121 0.1241 0.3384 0.3020 0.2828 0.2497 0.2376 0.2022 0.1918 0.1714 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58634446 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403236.38347954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89456756 PAW double counting = 62200.59981311 -60576.91506240 entropy T*S EENTRO = -0.01461969 eigenvalues EBANDS = -2343.87091657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28519101 eV energy without entropy = -411.27057132 energy(sigma->0) = -411.28031778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16563 total energy-change (2. order) :-0.1579116E+00 (-0.7031209E-01) number of electron 674.0000010 magnetization 12.5106943 augmentation part 200.1429896 magnetization 7.0103099 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.416387 electrons x Angstroem Tr[quadrupol] -14439.062445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005072 eV added-field ion interaction -12.201731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55367E+00 rms(broyden)= 0.55365E+00 rms(prec ) = 0.61598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 10.7852 2.2784 2.2784 2.2082 1.7901 1.7901 1.2037 1.2037 0.7926 0.7926 0.7153 0.7153 0.5561 0.5561 0.5032 0.5032 0.4052 0.4052 0.1241 0.3142 0.2973 0.2787 0.2502 0.2375 0.2022 0.1918 0.1713 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.44548909 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403300.68930231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43288934 PAW double counting = 62116.13415932 -60492.11572441 entropy T*S EENTRO = -0.02457702 eigenvalues EBANDS = -2267.44419869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44310263 eV energy without entropy = -411.41852561 energy(sigma->0) = -411.43491029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16142 total energy-change (2. order) :-0.5878656E+00 (-0.4109645E-01) number of electron 674.0000010 magnetization 12.0655646 augmentation part 199.5503350 magnetization 9.5620850 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.711990 electrons x Angstroem Tr[quadrupol] -14442.510749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014831 eV added-field ion interaction -18.739694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78656E+00 rms(broyden)= 0.78482E+00 rms(prec ) = 0.86156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 10.8560 2.2772 2.2772 2.2177 1.7979 1.7979 1.2000 1.2000 0.7926 0.7926 0.7142 0.7142 0.5560 0.5560 0.5033 0.5033 0.4065 0.4065 0.1241 0.3148 0.2977 0.2789 0.2502 0.2375 0.2022 0.1918 0.1713 0.1833 0.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.89776840 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403345.90902647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80622349 PAW double counting = 62073.85907274 -60450.00026299 entropy T*S EENTRO = -0.01265082 eigenvalues EBANDS = -2215.49025466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03096826 eV energy without entropy = -412.01831744 energy(sigma->0) = -412.02675132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.1136677E+01 (-0.1415694E-02) number of electron 674.0000010 magnetization 6.3239757 augmentation part 199.9269860 magnetization 4.1446823 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.686629 electrons x Angstroem Tr[quadrupol] -14441.294558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013793 eV added-field ion interaction -42.656033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56267E+00 rms(broyden)= 0.56203E+00 rms(prec ) = 0.59255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 14.4151 2.3211 2.3211 2.1351 1.8185 1.8185 1.2141 1.2141 0.7942 0.7942 0.7278 0.7278 0.5507 0.5507 0.5626 0.4380 0.4380 0.4270 0.1241 0.3247 0.3058 0.2765 0.2529 0.2374 0.1918 0.2018 0.2068 0.1714 0.1832 0.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.98246682 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403343.14720524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62015886 PAW double counting = 62068.35305304 -60444.51710604 entropy T*S EENTRO = -0.00849694 eigenvalues EBANDS = -2194.26867736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.16764483 eV energy without entropy = -413.15914789 energy(sigma->0) = -413.16481252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15185 total energy-change (2. order) :-0.8115278E+00 (-0.1573216E-01) number of electron 674.0000010 magnetization 4.6595818 augmentation part 199.2744494 magnetization 4.1807789 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.825005 electrons x Angstroem Tr[quadrupol] -14442.591551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019912 eV added-field ion interaction -63.560043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89850E+00 rms(broyden)= 0.89666E+00 rms(prec ) = 0.10363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 14.6943 2.3093 2.3093 2.1316 1.8289 1.8289 1.2140 1.2140 0.7944 0.7944 0.7300 0.7300 0.5499 0.5499 0.5706 0.4490 0.4490 0.4080 0.1241 0.3332 0.3066 0.2764 0.2544 0.2372 0.2187 0.2021 0.1918 0.1714 0.1834 0.0362 0.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.07233720 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403376.77741879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38855556 PAW double counting = 62041.06460608 -60417.36793092 entropy T*S EENTRO = 0.02210879 eigenvalues EBANDS = -2140.19959259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97917263 eV energy without entropy = -414.00128142 energy(sigma->0) = -413.98654223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) : 0.3351389E+00 (-0.1719786E-02) number of electron 674.0000010 magnetization 4.7475482 augmentation part 199.2967380 magnetization 4.4513506 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.845558 electrons x Angstroem Tr[quadrupol] -14442.635571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020917 eV added-field ion interaction -70.189169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86188E+00 rms(broyden)= 0.86181E+00 rms(prec ) = 0.10028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 14.7200 2.2970 2.2970 2.0944 1.8776 1.8776 1.1979 1.1979 0.7930 0.7930 0.7301 0.7301 0.6001 0.5499 0.5499 0.4444 0.4444 0.4215 0.4215 0.3837 0.1241 0.3218 0.3016 0.2778 0.2513 0.2375 0.2023 0.1918 0.1713 0.1825 0.1873 0.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.44220716 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403375.51025868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57114422 PAW double counting = 62032.31527957 -60408.75515291 entropy T*S EENTRO = 0.03386996 eigenvalues EBANDS = -2134.55928507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64403371 eV energy without entropy = -413.67790366 energy(sigma->0) = -413.65532369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) : 0.9409072E-01 (-0.8433072E-03) number of electron 674.0000010 magnetization 4.4299088 augmentation part 199.3180945 magnetization 4.1509268 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.822510 electrons x Angstroem Tr[quadrupol] -14442.336146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019792 eV added-field ion interaction -70.730007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85598E+00 rms(broyden)= 0.85598E+00 rms(prec ) = 0.99638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 15.8653 2.3556 2.3556 2.0605 2.0605 2.0043 1.1503 1.1503 0.8754 0.8754 0.7772 0.7772 0.7242 0.7242 0.6371 0.5523 0.5523 0.4321 0.4321 0.3584 0.3584 0.1241 0.3074 0.2789 0.2629 0.2468 0.2378 0.0520 0.2022 0.1918 0.1834 0.1716 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.90249309 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403367.43733372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48347013 PAW double counting = 62040.21935844 -60416.79072677 entropy T*S EENTRO = 0.03453311 eigenvalues EBANDS = -2141.77989931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54994298 eV energy without entropy = -413.58447609 energy(sigma->0) = -413.56145402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14453 total energy-change (2. order) :-0.1007778E-02 (-0.6952835E-02) number of electron 674.0000010 magnetization 3.4242349 augmentation part 200.1748514 magnetization 2.7249200 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.750720 electrons x Angstroem Tr[quadrupol] -14441.570480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016488 eV added-field ion interaction -64.556546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32848E+00 rms(broyden)= 0.32039E+00 rms(prec ) = 0.37090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 17.8684 2.2781 2.2781 2.2562 2.2562 1.9244 1.1716 1.1716 1.0083 1.0083 0.7836 0.7836 0.6836 0.6836 0.6522 0.5482 0.5482 0.4908 0.4908 0.3958 0.3958 0.1241 0.3168 0.3023 0.2795 0.2567 0.2493 0.2376 0.0520 0.2022 0.1918 0.1833 0.1713 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.07925876 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403333.67794438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97951853 PAW double counting = 62069.90507433 -60447.02729691 entropy T*S EENTRO = 0.00727008 eigenvalues EBANDS = -2180.63499323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55095076 eV energy without entropy = -413.55822085 energy(sigma->0) = -413.55337412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13007 total energy-change (2. order) :-0.7096572E+00 (-0.2601205E-02) number of electron 674.0000010 magnetization 3.4994581 augmentation part 200.1783877 magnetization 2.9845711 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.777504 electrons x Angstroem Tr[quadrupol] -14441.824967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017685 eV added-field ion interaction -64.540059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29349E+00 rms(broyden)= 0.29312E+00 rms(prec ) = 0.34462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 19.5307 2.2225 2.2225 2.3455 2.3455 1.6242 1.4706 1.4706 1.0798 1.0798 0.7869 0.7869 0.6710 0.6710 0.5671 0.5671 0.5969 0.5969 0.5808 0.4160 0.4160 0.1241 0.3469 0.3040 0.3040 0.2792 0.0520 0.2515 0.2374 0.2434 0.2022 0.1918 0.1832 0.1713 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.09454806 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403330.61965849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23920238 PAW double counting = 62086.25896099 -60463.68213938 entropy T*S EENTRO = 0.00476219 eigenvalues EBANDS = -2183.37444581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26060801 eV energy without entropy = -414.26537020 energy(sigma->0) = -414.26219541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12475 total energy-change (2. order) :-0.4068707E+00 (-0.1936527E-02) number of electron 674.0000010 magnetization 2.9964190 augmentation part 200.1629706 magnetization 2.4580444 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.793677 electrons x Angstroem Tr[quadrupol] -14441.950789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018429 eV added-field ion interaction -61.146485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22310E+00 rms(broyden)= 0.22307E+00 rms(prec ) = 0.25677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 21.1217 2.1047 2.1047 2.2692 2.2692 1.7783 1.7783 1.4930 1.0827 1.0827 0.7909 0.7909 0.6826 0.6826 0.6562 0.6562 0.5618 0.5618 0.5717 0.4215 0.4215 0.3480 0.3480 0.1241 0.3118 0.2790 0.2790 0.0520 0.2480 0.2378 0.2404 0.2022 0.1918 0.1833 0.1713 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.48737878 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403323.18955269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68778927 PAW double counting = 62124.40831603 -60502.33636496 entropy T*S EENTRO = 0.00533582 eigenvalues EBANDS = -2193.54854297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66747868 eV energy without entropy = -414.67281450 energy(sigma->0) = -414.66925728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.2408573E+00 (-0.7913703E-03) number of electron 674.0000010 magnetization 2.3627043 augmentation part 200.1783835 magnetization 1.9176763 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.802678 electrons x Angstroem Tr[quadrupol] -14442.104828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018849 eV added-field ion interaction -57.050129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18899E+00 rms(broyden)= 0.18898E+00 rms(prec ) = 0.21486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 21.9901 2.0347 2.0347 2.1098 2.1098 2.0229 2.0229 1.5061 1.1048 1.1048 0.7942 0.7942 0.6869 0.6869 0.6912 0.6912 0.5564 0.5564 0.5779 0.4326 0.4326 0.3685 0.3685 0.1241 0.3111 0.0520 0.2900 0.2812 0.2375 0.2466 0.2466 0.2023 0.1918 0.1925 0.1832 0.1713 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.58331418 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403315.17665615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33296101 PAW double counting = 62126.30658229 -60504.45403638 entropy T*S EENTRO = 0.00457055 eigenvalues EBANDS = -2205.32323356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90833600 eV energy without entropy = -414.91290656 energy(sigma->0) = -414.90985952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10604 total energy-change (2. order) :-0.1121164E+00 (-0.5466694E-03) number of electron 674.0000010 magnetization 1.9710198 augmentation part 200.1977154 magnetization 1.6362700 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.805506 electrons x Angstroem Tr[quadrupol] -14442.153850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018982 eV added-field ion interaction -54.847804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15343E+00 rms(broyden)= 0.15343E+00 rms(prec ) = 0.17772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 22.4226 2.3736 2.3736 1.9750 1.9750 1.8709 1.8709 1.6333 1.1282 1.1282 0.7982 0.7982 0.7464 0.7464 0.7020 0.7020 0.5509 0.5509 0.5738 0.4916 0.4916 0.4033 0.4033 0.1241 0.3326 0.3041 0.2935 0.2795 0.0520 0.2499 0.2375 0.2440 0.2022 0.1918 0.1833 0.1713 0.1663 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.78550652 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403308.33451900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12810719 PAW double counting = 62118.32778997 -60496.56642946 entropy T*S EENTRO = 0.00319002 eigenvalues EBANDS = -2214.18225964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02045236 eV energy without entropy = -415.02364238 energy(sigma->0) = -415.02151570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) :-0.8091285E-01 (-0.5244235E-03) number of electron 674.0000010 magnetization 1.7139772 augmentation part 200.2061713 magnetization 1.4542433 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.796500 electrons x Angstroem Tr[quadrupol] -14442.055311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018560 eV added-field ion interaction -51.858053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12972E+00 rms(broyden)= 0.12972E+00 rms(prec ) = 0.15188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 22.5957 2.8286 2.8286 1.9598 1.9598 1.8154 1.6341 1.6341 1.0997 1.0997 0.8578 0.8578 0.7906 0.7906 0.7534 0.7534 0.5570 0.5570 0.5522 0.5522 0.5564 0.4116 0.4116 0.1241 0.0520 0.3265 0.3265 0.3112 0.2795 0.2785 0.2486 0.2374 0.2425 0.2022 0.1918 0.1833 0.1713 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.77567984 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403299.46718769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96835411 PAW double counting = 62118.00912858 -60496.32189873 entropy T*S EENTRO = 0.00257154 eigenvalues EBANDS = -2225.88617491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10136520 eV energy without entropy = -415.10393674 energy(sigma->0) = -415.10222238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12102 total energy-change (2. order) :-0.1192117E+00 (-0.1054726E-02) number of electron 674.0000010 magnetization 1.3961566 augmentation part 200.2096783 magnetization 1.2051425 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.764912 electrons x Angstroem Tr[quadrupol] -14441.679274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017117 eV added-field ion interaction -45.237015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94636E-01 rms(broyden)= 0.94630E-01 rms(prec ) = 0.11084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 22.7554 3.0486 3.0486 1.9637 1.9637 1.8246 1.6914 1.6914 1.1482 1.1482 1.0035 1.0035 0.7889 0.7889 0.7145 0.7145 0.6092 0.6092 0.5605 0.5605 0.5061 0.4529 0.4245 0.4245 0.3561 0.1241 0.3085 0.0520 0.2930 0.2795 0.2558 0.2486 0.2375 0.2438 0.2022 0.1918 0.1833 0.1713 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.39816042 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403280.50124285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73125583 PAW double counting = 62130.76372856 -60509.23198493 entropy T*S EENTRO = 0.00122518 eigenvalues EBANDS = -2251.19988113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22057688 eV energy without entropy = -415.22180205 energy(sigma->0) = -415.22098527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) :-0.1240674E+00 (-0.9630615E-03) number of electron 674.0000010 magnetization 0.6432000 augmentation part 200.2152032 magnetization 0.5129832 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.718989 electrons x Angstroem Tr[quadrupol] -14440.925808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015124 eV added-field ion interaction -40.375924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68430E-01 rms(broyden)= 0.68423E-01 rms(prec ) = 0.76993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 23.1198 2.9371 2.9371 1.9703 1.9703 2.0430 1.8791 1.8791 1.2244 1.2244 1.0437 1.0437 0.7911 0.7911 0.7073 0.7073 0.6581 0.6581 0.5582 0.5582 0.5075 0.5075 0.4538 0.4047 0.4047 0.1241 0.3371 0.0520 0.3042 0.2966 0.2798 0.2509 0.2373 0.2440 0.2440 0.2022 0.1918 0.1833 0.1713 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.26124476 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403254.87930825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48234966 PAW double counting = 62145.13298507 -60523.78049254 entropy T*S EENTRO = -0.00188616 eigenvalues EBANDS = -2281.37769883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34464424 eV energy without entropy = -415.34275808 energy(sigma->0) = -415.34401552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11926 total energy-change (2. order) :-0.1097649E+00 (-0.8919294E-03) number of electron 674.0000010 magnetization 0.2429733 augmentation part 200.2472681 magnetization 0.2564807 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.684522 electrons x Angstroem Tr[quadrupol] -14440.896834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013708 eV added-field ion interaction -20.059095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48239E-01 rms(broyden)= 0.48237E-01 rms(prec ) = 0.50690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 23.3133 3.7390 2.5954 2.3357 2.3357 1.9786 1.9786 1.4454 1.2311 1.2311 1.0521 1.0521 0.7920 0.7920 0.7182 0.7182 0.7192 0.7192 0.5577 0.5577 0.5677 0.5677 0.4882 0.4178 0.4178 0.1241 0.3588 0.0520 0.3282 0.3075 0.2927 0.2795 0.2505 0.2373 0.2431 0.2431 0.2022 0.1918 0.1833 0.1713 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.57948886 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403226.31469065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24864123 PAW double counting = 62145.08564062 -60523.82596058 entropy T*S EENTRO = -0.00208881 eigenvalues EBANDS = -2330.04360185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45440914 eV energy without entropy = -415.45232033 energy(sigma->0) = -415.45371287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11656 total energy-change (2. order) :-0.9361824E-01 (-0.7055183E-03) number of electron 674.0000010 magnetization 0.2405063 augmentation part 200.2677999 magnetization 0.3174388 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.617204 electrons x Angstroem Tr[quadrupol] -14439.533622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011145 eV added-field ion interaction -23.610962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50297E-01 rms(broyden)= 0.50296E-01 rms(prec ) = 0.55403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 23.4806 4.8721 2.7843 2.3743 2.3743 1.9854 1.9854 1.2638 1.2638 1.2281 1.2281 1.0154 1.0154 0.7917 0.7917 0.7165 0.7165 0.5588 0.5588 0.6100 0.6100 0.6114 0.4733 0.4733 0.4114 0.4114 0.1241 0.3522 0.0520 0.3065 0.3065 0.2886 0.2800 0.2498 0.2372 0.2424 0.2424 0.2022 0.1918 0.1833 0.1713 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.03018587 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403199.32875202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06422486 PAW double counting = 62153.05389216 -60531.87614710 entropy T*S EENTRO = -0.00190418 eigenvalues EBANDS = -2353.30768901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54802738 eV energy without entropy = -415.54612320 energy(sigma->0) = -415.54739265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11701 total energy-change (2. order) :-0.5478147E-01 (-0.6577845E-03) number of electron 674.0000010 magnetization 0.1899852 augmentation part 200.2777210 magnetization 0.2381598 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.550361 electrons x Angstroem Tr[quadrupol] -14438.215273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008861 eV added-field ion interaction -22.695973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47749E-01 rms(broyden)= 0.47748E-01 rms(prec ) = 0.50927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 23.6869 6.0651 2.5686 2.5686 2.5715 1.9866 1.9866 1.3115 1.3115 1.3065 1.3065 1.0164 1.0164 0.7913 0.7913 0.7134 0.7134 0.6628 0.6628 0.5578 0.5578 0.6219 0.5219 0.5219 0.4153 0.4153 0.1241 0.3521 0.3521 0.0520 0.3092 0.2945 0.2800 0.2826 0.2502 0.2372 0.2423 0.2423 0.2022 0.1918 0.1833 0.1713 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.94745778 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403172.65431730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94284731 PAW double counting = 62165.78764859 -60544.66586766 entropy T*S EENTRO = -0.00233960 eigenvalues EBANDS = -2380.77640001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60280885 eV energy without entropy = -415.60046924 energy(sigma->0) = -415.60202898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) :-0.6172897E-01 (-0.3853707E-03) number of electron 674.0000010 magnetization -0.0575516 augmentation part 200.2841033 magnetization -0.0290138 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.510608 electrons x Angstroem Tr[quadrupol] -14437.358598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007628 eV added-field ion interaction -19.533159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46105E-01 rms(broyden)= 0.46104E-01 rms(prec ) = 0.51796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 24.0030 4.6441 2.6144 2.2722 2.2722 1.7999 1.7999 1.2376 1.2376 1.0223 1.0223 0.8163 0.8163 0.7058 0.7058 0.6708 0.6708 0.5468 0.5468 0.4911 0.4911 0.5045 0.0525 0.3710 0.3514 0.1401 0.3112 0.3003 0.1667 0.1713 0.1835 0.1835 0.2037 0.1919 0.2784 0.2563 0.2563 0.2478 0.2362 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.11150556 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403153.79320570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85270453 PAW double counting = 62167.46479308 -60546.31438154 entropy T*S EENTRO = -0.00224333 eigenvalues EBANDS = -2402.80187246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66453781 eV energy without entropy = -415.66229449 energy(sigma->0) = -415.66379004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.1531885E-02 (-0.4464733E-03) number of electron 674.0000010 magnetization 0.0198752 augmentation part 200.2732771 magnetization 0.0787433 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.539089 electrons x Angstroem Tr[quadrupol] -14437.551920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008502 eV added-field ion interaction -20.622685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26715E-01 rms(broyden)= 0.26713E-01 rms(prec ) = 0.28794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 23.9445 5.9232 3.0026 1.8037 1.8037 2.0887 2.0887 1.3490 1.3490 1.0182 1.0182 0.9160 0.9160 0.7056 0.7056 0.7295 0.7295 0.6085 0.5488 0.5488 0.0530 0.4591 0.4591 0.4172 0.3664 0.1380 0.3147 0.3097 0.3002 0.1667 0.1713 0.1830 0.1830 0.2036 0.1920 0.2568 0.2568 0.2696 0.2478 0.2360 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.02110574 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403162.96794604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92640890 PAW double counting = 62150.66254666 -60529.29116076 entropy T*S EENTRO = -0.00168099 eigenvalues EBANDS = -2392.83350525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66606970 eV energy without entropy = -415.66438871 energy(sigma->0) = -415.66550937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.6738290E-01 (-0.3261425E-03) number of electron 674.0000010 magnetization 0.0982193 augmentation part 200.2669088 magnetization 0.1311006 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.514509 electrons x Angstroem Tr[quadrupol] -14437.004032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007745 eV added-field ion interaction -19.682409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17201E-01 rms(broyden)= 0.17200E-01 rms(prec ) = 0.17880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 23.7864 7.1316 3.1718 2.2579 2.2579 1.8046 1.8046 1.3825 1.3825 1.0204 1.0204 0.9690 0.8522 0.8522 0.7055 0.7055 0.6353 0.6353 0.5795 0.5795 0.5570 0.0527 0.4496 0.4496 0.3828 0.1402 0.3535 0.1667 0.1713 0.1831 0.1831 0.1921 0.2037 0.3098 0.3098 0.2948 0.2543 0.2543 0.2645 0.2360 0.2411 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.96213881 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403153.20301123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85667372 PAW double counting = 62154.79054266 -60533.41101476 entropy T*S EENTRO = -0.00168380 eigenvalues EBANDS = -2403.54526004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73345260 eV energy without entropy = -415.73176880 energy(sigma->0) = -415.73289133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11099 total energy-change (2. order) :-0.3864227E-01 (-0.1750875E-03) number of electron 674.0000010 magnetization 0.0776745 augmentation part 200.2611001 magnetization 0.0914326 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.507326 electrons x Angstroem Tr[quadrupol] -14436.907930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007530 eV added-field ion interaction -16.380257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13965E-01 rms(broyden)= 0.13964E-01 rms(prec ) = 0.14613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 23.7086 8.0663 3.2262 2.3384 2.3384 1.8049 1.8049 1.3895 1.3895 1.0183 1.0183 1.0982 0.8631 0.8631 0.7049 0.7049 0.6828 0.6828 0.5577 0.5577 0.0522 0.5778 0.4877 0.4433 0.4433 0.3618 0.3483 0.1452 0.3110 0.3000 0.1667 0.1713 0.1835 0.1871 0.1914 0.2039 0.2803 0.2510 0.2510 0.2548 0.2356 0.2468 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26450616 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403149.78829894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82725690 PAW double counting = 62157.05196241 -60535.67199940 entropy T*S EENTRO = -0.00164375 eigenvalues EBANDS = -2410.27204030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77209487 eV energy without entropy = -415.77045111 energy(sigma->0) = -415.77154695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.3366085E-01 (-0.9203912E-04) number of electron 674.0000010 magnetization 0.0035198 augmentation part 200.2617417 magnetization 0.0128079 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.506079 electrons x Angstroem Tr[quadrupol] -14436.822244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007493 eV added-field ion interaction -14.830053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10649E-01 rms(broyden)= 0.10649E-01 rms(prec ) = 0.11699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 23.7005 9.7938 3.1891 2.2824 2.2824 1.8029 1.8029 2.1260 1.2866 1.2866 1.0190 1.0190 0.8497 0.8497 0.7036 0.7036 0.7081 0.7081 0.7006 0.5762 0.5762 0.5917 0.0514 0.4372 0.4372 0.4276 0.3664 0.1489 0.3235 0.3104 0.3007 0.1667 0.1713 0.1833 0.1929 0.1929 0.2060 0.2487 0.2487 0.2773 0.2356 0.2476 0.2453 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.81474630 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403147.50465768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79667477 PAW double counting = 62156.77896486 -60535.40948832 entropy T*S EENTRO = -0.00165196 eigenvalues EBANDS = -2414.09850573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80575571 eV energy without entropy = -415.80410375 energy(sigma->0) = -415.80520506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.5968124E-01 (-0.1118272E-03) number of electron 674.0000010 magnetization 0.0027621 augmentation part 200.2661105 magnetization 0.0162402 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.506426 electrons x Angstroem Tr[quadrupol] -14435.736100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007503 eV added-field ion interaction -32.972128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87953E-02 rms(broyden)= 0.87951E-02 rms(prec ) = 0.98807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 16.5134 8.0852 1.6476 1.6476 2.2101 2.2101 1.7716 1.7716 1.3003 1.1422 1.1422 0.6750 0.6750 0.7244 0.7244 0.6372 0.6372 0.4504 0.4504 0.4895 0.0468 0.3941 0.3941 0.3833 0.3764 0.3155 0.3080 0.3080 0.1590 0.1668 0.1711 0.1821 0.1821 0.2012 0.2772 0.2237 0.2510 0.2442 0.2442 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.67266146 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403144.48054589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73540264 PAW double counting = 62155.46560175 -60534.11870522 entropy T*S EENTRO = -0.00163588 eigenvalues EBANDS = -2398.95637787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86543695 eV energy without entropy = -415.86380108 energy(sigma->0) = -415.86489166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.2371213E-01 (-0.2428640E-04) number of electron 674.0000010 magnetization 0.0096736 augmentation part 200.2669362 magnetization 0.0182760 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.510760 electrons x Angstroem Tr[quadrupol] -14435.335855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007632 eV added-field ion interaction -40.873912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69535E-02 rms(broyden)= 0.69533E-02 rms(prec ) = 0.87707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 16.5676 8.8162 1.6468 1.6468 2.2778 1.9718 1.9718 1.7615 1.7615 1.1252 1.1252 0.8675 0.7223 0.7223 0.6454 0.6454 0.5753 0.5753 0.4612 0.4612 0.0479 0.4542 0.3825 0.3825 0.3796 0.3429 0.3142 0.3052 0.3048 0.1587 0.1669 0.1712 0.1798 0.1813 0.2012 0.2749 0.2241 0.2506 0.2448 0.2448 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.77074820 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403144.33248370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71262236 PAW double counting = 62154.87244640 -60533.52982291 entropy T*S EENTRO = -0.00169124 eigenvalues EBANDS = -2391.19913026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88914908 eV energy without entropy = -415.88745785 energy(sigma->0) = -415.88858534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10067 total energy-change (2. order) :-0.1824951E-01 (-0.2159266E-04) number of electron 674.0000010 magnetization 0.0229300 augmentation part 200.2661774 magnetization 0.0253419 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.514700 electrons x Angstroem Tr[quadrupol] -14435.252480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007750 eV added-field ion interaction -42.724873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54511E-02 rms(broyden)= 0.54509E-02 rms(prec ) = 0.71115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 16.5095 9.2223 2.5410 1.6470 1.6470 2.0491 2.0491 1.7630 1.7630 1.1491 1.1491 0.8913 0.7832 0.7832 0.6334 0.6334 0.5907 0.5907 0.4342 0.4342 0.0491 0.5192 0.4495 0.3827 0.3827 0.3788 0.3378 0.1577 0.1669 0.1712 0.1807 0.1776 0.3104 0.3069 0.2012 0.2944 0.2746 0.2245 0.2503 0.2450 0.2450 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.91966881 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403145.00166945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70092535 PAW double counting = 62154.11580067 -60532.76768978 entropy T*S EENTRO = -0.00174788 eigenvalues EBANDS = -2388.69084837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90739859 eV energy without entropy = -415.90565071 energy(sigma->0) = -415.90681597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9158 total energy-change (2. order) :-0.6510857E-02 (-0.8151056E-05) number of electron 674.0000010 magnetization 0.0354669 augmentation part 200.2654184 magnetization 0.0327744 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.518986 electrons x Angstroem Tr[quadrupol] -14435.363705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007880 eV added-field ion interaction -41.532143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39486E-02 rms(broyden)= 0.39484E-02 rms(prec ) = 0.47619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 16.3928 9.8762 2.7963 2.1055 2.1055 1.6512 1.6512 1.7483 1.7483 1.2075 1.2075 0.8167 0.8167 0.8172 0.6626 0.6626 0.6282 0.6282 0.5881 0.4783 0.4783 0.0513 0.4740 0.3880 0.3880 0.1459 0.3746 0.3640 0.1668 0.1744 0.1711 0.1816 0.3138 0.3138 0.3073 0.2013 0.2244 0.2892 0.2734 0.2499 0.2449 0.2449 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.11226975 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403146.28742532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70036286 PAW double counting = 62153.44596596 -60532.09357032 entropy T*S EENTRO = -0.00175239 eigenvalues EBANDS = -2388.60792203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91390945 eV energy without entropy = -415.91215706 energy(sigma->0) = -415.91332532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9061 total energy-change (2. order) :-0.4488263E-02 (-0.7847732E-05) number of electron 674.0000010 magnetization 0.0342174 augmentation part 200.2645786 magnetization 0.0269834 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.525085 electrons x Angstroem Tr[quadrupol] -14435.571660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008066 eV added-field ion interaction -38.886940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31946E-02 rms(broyden)= 0.31943E-02 rms(prec ) = 0.37198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 16.3448 10.3869 3.1220 2.1300 2.1300 1.6435 1.6435 1.7382 1.7382 1.2408 1.2408 0.9811 0.9811 0.7363 0.7363 0.5803 0.5803 0.6667 0.5573 0.5573 0.5467 0.5467 0.0499 0.4262 0.3801 0.3801 0.3536 0.3536 0.1537 0.1669 0.1711 0.1762 0.1810 0.3164 0.3164 0.3074 0.2013 0.2243 0.2868 0.2729 0.2516 0.2439 0.2439 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.75728604 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403147.94600365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70136756 PAW double counting = 62152.78550284 -60531.43053818 entropy T*S EENTRO = -0.00175397 eigenvalues EBANDS = -2389.60242040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91839771 eV energy without entropy = -415.91664375 energy(sigma->0) = -415.91781306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8180 total energy-change (2. order) :-0.1861164E-02 (-0.3674046E-05) number of electron 674.0000010 magnetization 0.0296041 augmentation part 200.2644518 magnetization 0.0218635 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.530025 electrons x Angstroem Tr[quadrupol] -14435.777703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008219 eV added-field ion interaction -36.089962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25209E-02 rms(broyden)= 0.25206E-02 rms(prec ) = 0.30139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 12.2930 7.9756 3.1416 2.2724 1.6642 1.6642 1.6850 1.6850 1.5463 1.0743 1.0743 0.8151 0.8151 0.7109 0.5422 0.5422 0.6607 0.5301 0.5301 0.5529 0.0479 0.4404 0.3709 0.3459 0.3459 0.3478 0.1594 0.1667 0.1713 0.1814 0.1814 0.2124 0.3129 0.3057 0.2799 0.2738 0.2381 0.2527 0.2486 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.55411217 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403149.21174931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70264553 PAW double counting = 62152.37845119 -60531.02391776 entropy T*S EENTRO = -0.00174393 eigenvalues EBANDS = -2391.13621883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92025888 eV energy without entropy = -415.91851495 energy(sigma->0) = -415.91967757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7364 total energy-change (2. order) :-0.1108576E-02 (-0.2239157E-05) number of electron 674.0000010 magnetization 0.0055561 augmentation part 200.2647142 magnetization -0.0013721 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.532832 electrons x Angstroem Tr[quadrupol] -14435.882437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008306 eV added-field ion interaction -34.691339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20041E-02 rms(broyden)= 0.20037E-02 rms(prec ) = 0.24855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 12.7998 7.6507 3.4767 2.3557 1.6620 1.6620 1.8720 1.6446 1.6446 1.1053 1.1053 0.7916 0.7916 0.6667 0.6667 0.5719 0.5719 0.6487 0.0489 0.5393 0.5393 0.5478 0.3928 0.1533 0.3709 0.3471 0.3471 0.1668 0.1715 0.1816 0.1816 0.2126 0.3308 0.3134 0.2962 0.2799 0.2382 0.2440 0.2529 0.2509 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.95264805 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403149.82317413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70288866 PAW double counting = 62152.21108123 -60530.85735918 entropy T*S EENTRO = -0.00173689 eigenvalues EBANDS = -2391.92387725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92136745 eV energy without entropy = -415.91963057 energy(sigma->0) = -415.92078849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6786 total energy-change (2. order) :-0.6731935E-03 (-0.1180859E-05) number of electron 674.0000010 magnetization -0.0081128 augmentation part 200.2648797 magnetization -0.0102599 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.535452 electrons x Angstroem Tr[quadrupol] -14435.911132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008388 eV added-field ion interaction -34.861932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17359E-02 rms(broyden)= 0.17355E-02 rms(prec ) = 0.22255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 13.1203 7.3657 3.6277 2.3571 1.6827 1.6827 1.9693 1.6641 1.6641 1.1033 1.1033 0.8080 0.8080 0.8539 0.8539 0.5254 0.5254 0.6458 0.0489 0.5452 0.5452 0.5477 0.4080 0.3668 0.3668 0.3665 0.1534 0.1668 0.1712 0.1818 0.1818 0.2108 0.3255 0.3056 0.3056 0.2325 0.2910 0.2759 0.2440 0.2519 0.2603 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.78197275 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403150.47069044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70273418 PAW double counting = 62151.95549652 -60530.60226795 entropy T*S EENTRO = -0.00174050 eigenvalues EBANDS = -2391.10570726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92204065 eV energy without entropy = -415.92030014 energy(sigma->0) = -415.92146048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6651 total energy-change (2. order) :-0.4284245E-03 (-0.7796838E-06) number of electron 674.0000010 magnetization -0.0161669 augmentation part 200.2650686 magnetization -0.0149390 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.536807 electrons x Angstroem Tr[quadrupol] -14435.926955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008430 eV added-field ion interaction -34.950153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14399E-02 rms(broyden)= 0.14394E-02 rms(prec ) = 0.17238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 13.0828 7.1638 3.8129 1.7646 1.7646 2.3637 1.9429 1.7790 1.7790 1.0697 1.0697 0.9296 0.9296 0.8958 0.8958 0.6619 0.4867 0.4867 0.0491 0.5550 0.5550 0.5063 0.5063 0.4383 0.1514 0.3724 0.3533 0.3294 0.3245 0.3245 0.1668 0.1713 0.1809 0.1845 0.2117 0.2117 0.2988 0.2816 0.2748 0.2549 0.2549 0.2481 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.69370880 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403150.78523288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70235172 PAW double counting = 62151.91883445 -60530.56665111 entropy T*S EENTRO = -0.00173150 eigenvalues EBANDS = -2390.70191060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92246907 eV energy without entropy = -415.92073757 energy(sigma->0) = -415.92189190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6334 total energy-change (2. order) :-0.2228816E-03 (-0.4637122E-06) number of electron 674.0000010 magnetization -0.0117904 augmentation part 200.2650756 magnetization -0.0082729 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.537943 electrons x Angstroem Tr[quadrupol] -14435.940208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008466 eV added-field ion interaction -35.024085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13439E-02 rms(broyden)= 0.13433E-02 rms(prec ) = 0.15527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 13.0733 7.3484 3.8894 1.7227 1.7227 2.3617 2.0368 2.0368 1.4428 1.4428 1.1265 1.1265 0.9722 0.8047 0.8047 0.7830 0.5407 0.5407 0.6217 0.0492 0.5428 0.4987 0.4987 0.4460 0.1518 0.3821 0.1666 0.1713 0.1910 0.1811 0.1828 0.2109 0.3570 0.3570 0.3214 0.3214 0.3277 0.2934 0.2816 0.2712 0.2547 0.2547 0.2425 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.61974183 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403151.07327618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70244824 PAW double counting = 62151.96710827 -60530.61563385 entropy T*S EENTRO = -0.00172909 eigenvalues EBANDS = -2390.33951322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92269195 eV energy without entropy = -415.92096287 energy(sigma->0) = -415.92211559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5449 total energy-change (2. order) :-0.1696351E-03 (-0.3584817E-06) number of electron 674.0000010 magnetization -0.0098466 augmentation part 200.2648956 magnetization -0.0069341 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.537790 electrons x Angstroem Tr[quadrupol] -14437.085205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008461 eV added-field ion interaction -12.550154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12171E-02 rms(broyden)= 0.12165E-02 rms(prec ) = 0.13902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 10.0346 3.7552 3.7552 2.2965 2.2965 1.7908 1.7908 1.7922 1.4674 1.0128 1.0128 0.9856 0.8699 0.7361 0.5383 0.5383 0.6351 0.6351 0.5835 0.0432 0.5096 0.3881 0.3881 0.3605 0.3605 0.1646 0.1646 0.1661 0.1793 0.1860 0.1918 0.3332 0.3254 0.3052 0.2934 0.2769 0.2699 0.2554 0.2415 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.09367698 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403151.23556056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70272475 PAW double counting = 62152.08114662 -60530.72923996 entropy T*S EENTRO = -0.00172550 eigenvalues EBANDS = -2412.65204598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92286159 eV energy without entropy = -415.92113609 energy(sigma->0) = -415.92228642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4047 total energy-change (2. order) :-0.5243941E-04 (-0.1349793E-06) number of electron 674.0000010 magnetization -0.0031624 augmentation part 200.2648695 magnetization -0.0009265 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.537576 electrons x Angstroem Tr[quadrupol] -14437.654087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008455 eV added-field ion interaction -1.317645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10708E-02 rms(broyden)= 0.10701E-02 rms(prec ) = 0.12308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 10.1231 3.8315 3.8315 1.8320 1.8320 2.3729 2.3729 1.7807 1.6183 1.0359 1.0359 0.9462 0.9462 0.7359 0.5263 0.5263 0.6764 0.6317 0.6317 0.5983 0.0431 0.3815 0.3815 0.3800 0.3638 0.3638 0.1652 0.1652 0.1662 0.1795 0.1846 0.1937 0.3297 0.3215 0.2967 0.2884 0.2763 0.2678 0.2415 0.2462 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32619312 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403151.23446957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70266987 PAW double counting = 62152.04254638 -60530.68975190 entropy T*S EENTRO = -0.00172751 eigenvalues EBANDS = -2423.88653645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92291403 eV energy without entropy = -415.92118652 energy(sigma->0) = -415.92233819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4618 total energy-change (2. order) :-0.4512855E-04 (-0.1181752E-06) number of electron 674.0000010 magnetization 0.0023240 augmentation part 200.2647105 magnetization 0.0031142 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.538208 electrons x Angstroem Tr[quadrupol] -14437.824546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008474 eV added-field ion interaction 1.892441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10157E-02 rms(broyden)= 0.10151E-02 rms(prec ) = 0.12497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 10.1610 4.1486 4.1486 2.0598 2.0598 2.3371 2.3371 1.7809 1.7809 1.0907 1.0907 0.8685 0.8685 0.7577 0.7577 0.5256 0.5256 0.6287 0.6287 0.6197 0.5210 0.0421 0.3837 0.3837 0.3590 0.3590 0.1402 0.1663 0.1680 0.1779 0.1842 0.1842 0.3347 0.3254 0.3031 0.2942 0.2768 0.2729 0.2587 0.2415 0.2520 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53625871 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403151.38731629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70302834 PAW double counting = 62152.03118813 -60530.67790685 entropy T*S EENTRO = -0.00172958 eigenvalues EBANDS = -2426.94464367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92295916 eV energy without entropy = -415.92122958 energy(sigma->0) = -415.92238263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4249 total energy-change (2. order) :-0.2029675E-04 (-0.8173955E-07) number of electron 674.0000010 magnetization 0.0038522 augmentation part 200.2647067 magnetization 0.0032776 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.538552 electrons x Angstroem Tr[quadrupol] -14437.910725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008485 eV added-field ion interaction 3.500492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10087E-02 rms(broyden)= 0.10081E-02 rms(prec ) = 0.12344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 10.1551 4.3184 4.3184 2.1942 2.1942 2.3325 2.3325 1.7899 1.7899 1.1572 1.1572 0.9012 0.9012 0.7619 0.7619 0.5351 0.5351 0.6616 0.6274 0.6274 0.0423 0.4854 0.4854 0.1317 0.3797 0.3797 0.3737 0.3737 0.1690 0.1663 0.1772 0.1843 0.1843 0.3355 0.3233 0.3009 0.2942 0.2414 0.2466 0.2466 0.2611 0.2775 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14429974 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403151.47041852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70322052 PAW double counting = 62152.02536261 -60530.67176297 entropy T*S EENTRO = -0.00173152 eigenvalues EBANDS = -2428.47011136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92297945 eV energy without entropy = -415.92124793 energy(sigma->0) = -415.92240228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3166 total energy-change (2. order) :-0.5075890E-05 (-0.3381896E-07) number of electron 674.0000010 magnetization 0.0038522 augmentation part 200.2647067 magnetization 0.0032776 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.538759 electrons x Angstroem Tr[quadrupol] -14437.914620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008492 eV added-field ion interaction 3.501838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14563896 Ewald energy TEWEN = 353127.86752874 -Hartree energ DENC = -403151.54007666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70338077 PAW double counting = 62151.99441797 -60530.64066273 entropy T*S EENTRO = -0.00173276 eigenvalues EBANDS = -2428.40211213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92298453 eV energy without entropy = -415.92125177 energy(sigma->0) = -415.92240694 -------------------------------------------------------------------------------------------------------- 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 -73.6638 2 -73.6540 3 -73.6580 4 -73.6620 5 -73.6656 6 -73.6649 7 -73.6636 8 -73.6698 9 -73.6690 10 -73.6533 11 -73.6627 12 -73.6508 13 -73.6654 14 -73.6561 15 -73.6692 16 -73.6602 17 -74.1752 18 -74.1884 19 -74.1758 20 -74.1765 21 -74.1708 22 -74.1887 23 -74.1781 24 -74.1968 25 -74.1813 26 -74.1749 27 -74.1787 28 -74.1743 29 -74.1840 30 -74.1805 31 -74.1797 32 -74.1905 33 -74.2140 34 -74.1757 35 -74.2023 36 -74.1830 37 -74.1685 38 -74.1667 39 -74.1737 40 -74.1752 41 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70306 E6 (eV) : -19.9356 E8 (eV) : -17.7675 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388702.62295387943.48320************ -540.95062 -172.30011 42.03926 Hartree399043.55704398439.56832************ -326.15354 -142.58625 72.19359 E(xc) -2991.99220 -2992.51417 -3011.21202 -0.83840 -0.13968 -0.03513 Local ************************805652.29700 843.50777 309.30212 -121.85174 n-local 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of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.749E+00 0.235E+00 0.287E+04 0.737E+00 -.200E+00 -.287E+04 0.148E-01 -.372E-01 -.100E+01 -.327E-03 -.210E-03 0.745E-02 0.205E+00 -.139E+01 0.287E+04 -.195E+00 0.138E+01 -.287E+04 -.976E-02 0.511E-02 -.100E+01 0.729E-05 -.101E-02 0.735E-02 -.105E+00 -.703E+00 0.287E+04 0.118E+00 0.717E+00 -.287E+04 -.159E-01 -.148E-01 -.104E+01 0.257E-03 -.504E-03 0.728E-02 0.702E+00 -.227E+01 0.287E+04 -.700E+00 0.227E+01 -.287E+04 -.285E-02 0.567E-03 -.104E+01 0.191E-03 -.882E-03 0.739E-02 0.416E+00 0.187E+01 0.287E+04 -.425E+00 -.185E+01 -.287E+04 0.153E-01 -.197E-01 -.104E+01 -.665E-03 0.105E-02 0.795E-02 0.226E-01 0.714E+00 0.287E+04 -.191E-01 -.716E+00 -.286E+04 -.140E-02 -.768E-03 -.109E+01 -.964E-03 0.273E-03 0.798E-02 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-.777E+01 0.168E-02 -.469E-03 0.823E-03 ----------------------------------------------------------------------------------------------- -.475E+02 -.169E+02 -.207E+02 0.256E-12 0.284E-12 0.155E-10 0.475E+02 0.168E+02 0.214E+02 -.119E-01 0.103E-01 -.659E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00270 6.36663 0.01917 0.002551 -0.002590 -0.005790 9.61911 8.76663 0.01480 0.000817 -0.002229 0.002391 8.23314 6.36705 0.01790 -0.001908 -0.001579 -0.018012 6.84499 8.76749 0.02370 -0.000610 -0.002735 -0.010588 12.38795 3.96476 0.02042 0.005602 -0.001731 -0.006644 11.00462 1.56257 0.02947 0.001108 -0.002969 -0.000695 9.61877 3.96452 0.02124 -0.000166 -0.003255 -0.014231 2.69016 1.56590 0.02250 0.000503 0.000429 0.007362 15.16021 8.76664 0.02807 0.003645 -0.002358 -0.005757 13.77219 6.36769 0.01568 0.003090 -0.002252 -0.004212 12.38788 8.76565 0.02136 0.003100 -0.002746 0.003346 5.45900 6.36686 0.01430 0.001561 -0.002540 -0.008331 8.23141 1.56200 0.02570 0.000929 -0.000444 -0.002988 6.84725 3.96343 0.01834 -0.002387 -0.000125 -0.012855 5.46038 1.56349 0.02679 0.001473 -0.002039 -0.003220 4.07381 3.96378 0.01771 0.001615 0.002191 -0.009746 12.38877 7.16175 2.31755 0.003703 -0.002136 -0.007593 11.00571 4.75865 2.31534 0.001634 -0.000053 -0.020297 9.62003 7.16482 2.31278 0.001049 -0.004040 -0.015289 13.77524 4.76104 2.30853 0.005065 -0.000350 -0.001734 11.00492 9.56117 2.32252 0.001364 0.003952 -0.006259 4.08099 2.36396 2.32417 0.002266 0.005155 -0.004488 8.23636 9.56728 2.31305 -0.002747 -0.002456 -0.005209 12.39578 2.35977 2.32248 -0.000935 0.010309 0.002239 8.23370 4.76044 2.30829 -0.002444 0.000069 -0.020103 6.84477 7.16251 2.30914 0.004231 -0.001443 -0.013796 5.46036 4.75962 2.30589 0.005537 0.005956 -0.012493 15.16041 7.16011 2.31366 0.000475 0.000917 -0.008658 9.62004 2.35673 2.31949 -0.003335 0.007009 -0.006096 13.77395 9.56144 2.32517 0.004208 -0.000334 -0.006298 6.84689 2.36031 2.32160 0.005468 0.005804 -0.011683 16.54826 9.55814 2.33069 0.000724 0.003820 -0.011885 5.46416 3.15619 4.57831 0.016353 0.009023 0.014634 4.07053 5.55501 4.55306 0.001103 0.005589 0.001627 2.68912 3.15503 4.57887 0.005386 0.005397 0.005937 12.38606 5.55244 4.56929 0.005430 0.002062 -0.011625 6.84628 0.75717 4.58669 0.003327 0.004353 -0.005821 11.00351 7.95912 4.58032 0.003157 0.007124 -0.013090 4.07510 0.76085 4.58316 0.002194 0.001759 -0.006316 13.77550 7.96377 4.57524 0.002710 0.001163 -0.004737 9.62531 5.55546 4.56098 -0.003417 0.003794 -0.022658 8.24138 3.15244 4.56646 -0.019283 0.004876 -0.015450 6.84960 5.55891 4.54855 0.002801 -0.005867 -0.017496 11.01025 3.14602 4.57478 0.005838 0.005638 -0.024129 8.23208 7.97686 4.55710 0.001918 0.002547 -0.021349 1.30355 0.75833 4.58588 0.000308 0.006312 -0.010941 5.46077 7.95827 4.58057 0.002736 0.009107 -0.028373 9.62036 0.75471 4.58841 -0.003943 0.009678 -0.010457 6.84683 3.94725 6.83729 -0.056602 -0.022256 -0.122293 5.45614 1.54505 6.88804 0.007779 0.010190 -0.008239 4.05356 3.95146 6.85300 0.014916 0.005659 -0.010463 8.23332 1.54984 6.88482 0.002946 0.003449 -0.022742 5.45985 6.36167 6.83107 0.003706 0.031183 -0.052697 15.15662 8.75689 6.89017 0.002720 0.005258 -0.010963 13.75799 6.36340 6.84337 0.005057 0.003445 0.001638 12.38691 8.75722 6.88691 0.002388 0.012205 -0.010726 2.68239 1.54887 6.88788 0.010219 0.008081 -0.016606 12.38240 3.95273 6.87844 0.006490 0.008172 -0.015062 11.00199 1.55056 6.89197 0.000056 0.006599 -0.023343 9.63402 3.95050 6.85464 0.074807 -0.011225 -0.163549 9.61922 8.76183 6.88076 -0.002479 -0.006974 -0.015891 8.25093 6.38144 6.81355 0.038564 0.187610 -0.333043 6.84875 8.76118 6.88307 0.001759 -0.006099 -0.016928 11.00532 6.35812 6.87818 -0.016953 -0.004126 -0.024945 8.18485 3.96552 9.35413 2.722549 -3.485831 -0.188454 8.11799 5.36728 8.76456 3.157449 4.219875 -3.711118 5.54817 4.85470 9.52949 0.994403 -0.235945 0.326302 4.70041 6.12851 9.50503 -0.046358 0.800265 0.225864 7.74295 4.74667 9.26718 -6.184928 -0.216223 2.805021 4.68344 5.19421 9.28968 -1.010706 -0.485994 -0.393584 8.67002 3.51310 11.01049 2.280717 -2.087846 -2.038095 6.43717 4.77790 11.45531 1.196728 -0.978356 -0.099165 7.69444 4.09900 11.81353 -3.279030 2.161121 4.328935 ----------------------------------------------------------------------------------- total drift: -0.000066 -0.000078 0.000983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.6260438631 eV energy without entropy= -453.6243111009 energy(sigma->0) = -453.62546628 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.192 7.833 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.274 7.198 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.836 49 0.365 0.217 7.215 7.797 50 0.374 0.213 7.207 7.794 51 0.365 0.212 7.209 7.786 52 0.376 0.215 7.205 7.795 53 0.368 0.216 7.213 7.798 54 0.375 0.214 7.205 7.793 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.217 7.215 7.808 61 0.376 0.216 7.201 7.794 62 0.384 0.224 7.226 7.833 63 0.375 0.215 7.204 7.793 64 0.376 0.216 7.203 7.794 65 1.272 0.813 0.448 2.533 66 1.310 0.861 0.454 2.625 67 1.189 0.680 0.372 2.241 68 1.201 0.658 0.368 2.227 69 0.145 0.665 0.000 0.810 70 0.147 0.643 0.000 0.790 71 0.155 0.632 0.000 0.788 72 0.156 0.619 0.000 0.775 73 0.522 0.698 0.125 1.345 -------------------------------------------------- tot 29.79 21.89 462.64 514.32 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 -0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 -0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 -0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 -0.000 0.000 0.000 0.000 18 -0.000 -0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 -0.000 -0.000 0.000 0.000 21 -0.000 0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 -0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 0.000 25 -0.000 0.000 0.000 0.000 26 -0.000 0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 -0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 0.000 0.000 0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 0.000 0.000 0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4951.668 User time (sec): 4687.269 System time (sec): 264.400 Elapsed time (sec): 4954.804 Maximum memory used (kb): 216520. Average memory used (kb): N/A Minor page faults: 160629 Major page faults: 0 Voluntary context switches: 3370