vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 01:22:11 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.553 0.388 0.334- 71 1.11 69 1.46 73 1.89 66 1.93 66 0.464 0.566 0.303- 69 1.00 65 1.93 62 2.19 67 0.245 0.510 0.331- 70 0.98 68 1.55 68 0.101 0.645 0.330- 70 0.97 67 1.55 69 0.431 0.524 0.327- 66 1.00 65 1.46 70 0.151 0.552 0.317- 68 0.97 67 0.98 71 0.596 0.342 0.368- 65 1.11 72 0.349 0.457 0.398- 73 0.466 0.476 0.390- 65 1.89 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660866020 0.662963740 0.000631890 0.411072720 0.913021570 0.000553970 0.410992030 0.663081220 0.000588340 0.160836540 0.913048210 0.000874560 0.910858160 0.412890200 0.000679560 0.911147660 0.162717390 0.001044720 0.661063930 0.412870440 0.000703290 0.160997670 0.163031500 0.000676440 0.910936440 0.912994410 0.001070180 0.910664390 0.663139560 0.000553740 0.660841870 0.912961240 0.000805450 0.160895330 0.663049620 0.000512290 0.661049210 0.162745640 0.000887090 0.411147860 0.412817650 0.000635800 0.411084600 0.162770170 0.000813440 0.160979130 0.412860200 0.000470720 0.744454050 0.745795600 0.079718780 0.744707580 0.495490380 0.079683910 0.494468150 0.746131410 0.079572270 0.994526620 0.495763110 0.079389680 0.494568180 0.995791510 0.079932530 0.244699330 0.245912680 0.079710140 0.244529400 0.996269520 0.079610690 0.994968870 0.245563180 0.079881740 0.494517870 0.495787710 0.079511730 0.244371950 0.745787120 0.079616680 0.244465330 0.495686450 0.079322240 0.994635910 0.745596580 0.079734120 0.744875710 0.245393940 0.079882860 0.744484380 0.995715310 0.080050700 0.494597050 0.245668840 0.079808260 0.994939990 0.995106970 0.080333610 0.328333090 0.328224000 0.157194920 0.077817140 0.578331240 0.156737740 0.077813030 0.328292830 0.157324800 0.827904120 0.578120700 0.157158110 0.578150300 0.078754500 0.157788020 0.578032120 0.828675940 0.157566310 0.327857210 0.078917280 0.157608320 0.827731580 0.829170430 0.157503250 0.578567100 0.578325340 0.157055020 0.579003850 0.328215690 0.157235620 0.327987490 0.578552110 0.156791860 0.828571580 0.327818480 0.157551470 0.327381600 0.830034480 0.156956400 0.077911700 0.078549350 0.157765770 0.078434930 0.827870960 0.158024820 0.828331800 0.078350770 0.157939230 0.412546830 0.409869620 0.235275730 0.411757160 0.160730760 0.236841370 0.160634140 0.409889390 0.235286760 0.661765300 0.161218810 0.237030690 0.161357880 0.660822420 0.235899100 0.910893020 0.911694280 0.237138710 0.909292410 0.662165190 0.235446360 0.661008070 0.911861230 0.236918290 0.161271770 0.160804250 0.236827960 0.910771930 0.411299870 0.236588860 0.911311360 0.161330500 0.237065250 0.662106000 0.411149820 0.236623550 0.411324150 0.911945910 0.236672160 0.412059030 0.663040020 0.235036880 0.161541250 0.911849330 0.236847900 0.661361130 0.661658660 0.236596190 0.553083860 0.387744440 0.333931940 0.464073750 0.566488400 0.303450830 0.245021020 0.509799290 0.330518940 0.100680990 0.645065420 0.330315890 0.430724910 0.524045830 0.326777420 0.151103480 0.551574370 0.317498160 0.596131120 0.342004730 0.368072140 0.348777270 0.457365150 0.397983640 0.466493730 0.476274550 0.389673590 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66086602 0.66296374 0.00063189 0.41107272 0.91302157 0.00055397 0.41099203 0.66308122 0.00058834 0.16083654 0.91304821 0.00087456 0.91085816 0.41289020 0.00067956 0.91114766 0.16271739 0.00104472 0.66106393 0.41287044 0.00070329 0.16099767 0.16303150 0.00067644 0.91093644 0.91299441 0.00107018 0.91066439 0.66313956 0.00055374 0.66084187 0.91296124 0.00080545 0.16089533 0.66304962 0.00051229 0.66104921 0.16274564 0.00088709 0.41114786 0.41281765 0.00063580 0.41108460 0.16277017 0.00081344 0.16097913 0.41286020 0.00047072 0.74445405 0.74579560 0.07971878 0.74470758 0.49549038 0.07968391 0.49446815 0.74613141 0.07957227 0.99452662 0.49576311 0.07938968 0.49456818 0.99579151 0.07993253 0.24469933 0.24591268 0.07971014 0.24452940 0.99626952 0.07961069 0.99496887 0.24556318 0.07988174 0.49451787 0.49578771 0.07951173 0.24437195 0.74578712 0.07961668 0.24446533 0.49568645 0.07932224 0.99463591 0.74559658 0.07973412 0.74487571 0.24539394 0.07988286 0.74448438 0.99571531 0.08005070 0.49459705 0.24566884 0.07980826 0.99493999 0.99510697 0.08033361 0.32833309 0.32822400 0.15719492 0.07781714 0.57833124 0.15673774 0.07781303 0.32829283 0.15732480 0.82790412 0.57812070 0.15715811 0.57815030 0.07875450 0.15778802 0.57803212 0.82867594 0.15756631 0.32785721 0.07891728 0.15760832 0.82773158 0.82917043 0.15750325 0.57856710 0.57832534 0.15705502 0.57900385 0.32821569 0.15723562 0.32798749 0.57855211 0.15679186 0.82857158 0.32781848 0.15755147 0.32738160 0.83003448 0.15695640 0.07791170 0.07854935 0.15776577 0.07843493 0.82787096 0.15802482 0.82833180 0.07835077 0.15793923 0.41254683 0.40986962 0.23527573 0.41175716 0.16073076 0.23684137 0.16063414 0.40988939 0.23528676 0.66176530 0.16121881 0.23703069 0.16135788 0.66082242 0.23589910 0.91089302 0.91169428 0.23713871 0.90929241 0.66216519 0.23544636 0.66100807 0.91186123 0.23691829 0.16127177 0.16080425 0.23682796 0.91077193 0.41129987 0.23658886 0.91131136 0.16133050 0.23706525 0.66210600 0.41114982 0.23662355 0.41132415 0.91194591 0.23667216 0.41205903 0.66304002 0.23503688 0.16154125 0.91184933 0.23684790 0.66136113 0.66165866 0.23659619 0.55308386 0.38774444 0.33393194 0.46407375 0.56648840 0.30345083 0.24502102 0.50979929 0.33051894 0.10068099 0.64506542 0.33031589 0.43072491 0.52404583 0.32677742 0.15110348 0.55157437 0.31749816 0.59613112 0.34200473 0.36807214 0.34877727 0.45736515 0.39798364 0.46649373 0.47627455 0.38967359 position of ions in cartesian coordinates (Angst): 11.00206050 6.36547043 0.01835793 9.61881028 8.76640977 0.01609416 8.23238408 6.36659842 0.01709270 6.84461473 8.76666555 0.02540808 12.38742814 3.96438025 0.01974286 11.00381757 1.56233693 0.03035164 9.61787523 3.96419053 0.02043227 2.68872171 1.56535287 0.01965221 15.16059826 8.76614899 0.03109131 13.77252442 6.36715857 0.01608748 12.38764116 8.76583050 0.02340027 5.45941207 6.36629501 0.01488326 8.23115794 1.56260817 0.02577210 6.84678839 3.96368366 0.01847152 5.45996155 1.56284370 0.02363239 4.07342884 3.96409221 0.01367555 12.38796674 7.16078354 2.31602286 11.00322335 4.75746888 2.31500980 9.61825988 7.16400783 2.31176639 13.77445366 4.76008751 2.30646171 11.00334696 9.56112835 2.32223281 4.07616116 2.36113953 2.31577184 8.23384210 9.56571798 2.31288258 12.39238627 2.35778379 2.32075724 8.23104356 4.76032370 2.31000755 6.84356004 7.16070212 2.31305660 5.45817500 4.75935145 2.30450241 15.16060447 7.15887264 2.31646852 9.61869051 2.35615883 2.32078977 13.77372019 9.56039671 2.32566593 6.84540020 2.35879829 2.31862246 16.54712392 9.55455571 2.33388515 5.45968881 3.15145466 4.56689161 4.06870055 5.55286841 4.55360943 2.68257979 3.15211553 4.57066494 12.38367195 5.55084690 4.56582219 6.84646549 0.75616419 4.58412259 11.00230657 7.95656214 4.57768138 4.07239367 0.75772713 4.57890188 13.77344042 7.96131000 4.57584934 9.62043203 5.55281176 4.56282718 8.23880412 3.15137487 4.56807404 6.84353831 5.55498910 4.55518174 11.00353440 3.14756104 4.57725025 8.23090059 7.96960621 4.55996203 1.29923346 0.75419444 4.58347618 5.45886066 7.94883309 4.59100221 9.61796444 0.75228776 4.58851561 6.84595637 3.93537804 6.83532748 5.45611279 1.54326223 6.88081310 4.05313544 3.93556787 6.83564793 8.23063325 1.54794826 6.88631331 5.45219395 6.34491047 6.85343789 15.15290966 8.75366574 6.88945155 13.75191205 6.35780312 6.84028470 12.38338596 8.75526872 6.88304781 2.67941398 1.54396785 6.88042351 12.37765621 3.94911064 6.87347708 10.99794434 1.54902066 6.88731736 9.61989039 3.94766993 6.87448491 9.61563500 8.75608178 6.87589714 8.24398541 6.36620283 6.82838832 6.84578185 8.75515446 6.88100281 11.00031509 6.35293966 6.87369003 8.28142641 3.72294232 9.70152836 8.28543836 5.43915895 8.81597859 5.54256969 4.89485640 9.60237248 4.69212727 6.19361906 9.59647339 7.68042491 5.03164507 9.49367230 4.73289345 5.29596135 9.22408741 8.50513127 3.28377084 10.69338352 6.40223876 4.39140810 11.56238475 7.81217255 4.57296739 11.32095775 -------------------------------------------------------------------------------------------------------- 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 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227719E+04 (-0.2538564E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.812669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847283 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -404269.36327986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93709580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00174365 eigenvalues EBANDS = 2475.21225692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.71928313 eV energy without entropy = 4227.72102678 energy(sigma->0) = 4227.71986435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4329863E+04 (-0.3926643E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.812669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847283 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -404269.36327986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93709580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00271194 eigenvalues EBANDS = -1854.65559524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.14411344 eV energy without entropy = -102.14682538 energy(sigma->0) = -102.14501742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3235664E+03 (-0.3028617E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.812669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847283 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -404269.36327986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93709580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00718808 eigenvalues EBANDS = -2178.22644078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.71048283 eV energy without entropy = -425.71767091 energy(sigma->0) = -425.71287886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.8526634E+01 (-0.8419999E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.812669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847283 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -404269.36327986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93709580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00892867 eigenvalues EBANDS = -2186.75481557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.23711704 eV energy without entropy = -434.24604571 energy(sigma->0) = -434.24009326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.2892925E+00 (-0.2885031E+00) number of electron 674.0000009 magnetization 69.7897652 augmentation part 188.6669239 magnetization 54.5700419 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.812669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98969E+01 rms(broyden)= 0.98966E+01 rms(prec ) = 0.99659E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847283 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -404269.36327986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93709580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00898110 eigenvalues EBANDS = -2187.04416054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52640957 eV energy without entropy = -434.53539067 energy(sigma->0) = -434.52940327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.5663077E+02 (-0.1145518E+02) number of electron 674.0000010 magnetization 66.5955973 augmentation part 198.5432582 magnetization 48.0151791 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.153487 electrons x Angstroem Tr[quadrupol] -14378.717973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction 1.318158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68062E+01 rms(broyden)= 0.68060E+01 rms(prec ) = 0.70335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 1.0486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96978347 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403541.38020164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.07582919 PAW double counting = 52022.76702592 -50314.00387070 entropy T*S EENTRO = 0.00178274 eigenvalues EBANDS = -2777.75054160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.89563522 eV energy without entropy = -377.89741796 energy(sigma->0) = -377.89622947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10138 total energy-change (2. order) :-0.1597655E+03 (-0.1905446E+02) number of electron 674.0000009 magnetization 63.9188723 augmentation part 192.9295729 magnetization 50.9238499 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.688689 electrons x Angstroem Tr[quadrupol] -14399.201500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.211485 eV added-field ion interaction -47.156614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96678E+01 rms(broyden)= 0.96676E+01 rms(prec ) = 0.11410E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8482 1.3746 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.28421548 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -404321.37309502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.57900156 PAW double counting = 56935.56102907 -55271.14231191 entropy T*S EENTRO = -0.00027596 eigenvalues EBANDS = -2050.99429821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -537.66117760 eV energy without entropy = -537.66090164 energy(sigma->0) = -537.66108562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.6350583E+02 (-0.9142811E+01) number of electron 674.0000010 magnetization 62.4902368 augmentation part 198.7963863 magnetization 48.7170451 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.683759 electrons x Angstroem Tr[quadrupol] -14394.890083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.210710 eV added-field ion interaction 79.099332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75888E+01 rms(broyden)= 0.75881E+01 rms(prec ) = 0.95830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7641 1.6136 0.4606 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.54093709 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403844.81164943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.15646120 PAW double counting = 59873.07693966 -58242.07421735 entropy T*S EENTRO = -0.00445975 eigenvalues EBANDS = -2560.46392027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.15535146 eV energy without entropy = -474.15089171 energy(sigma->0) = -474.15386488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.4911734E+02 (-0.4194745E+01) number of electron 674.0000009 magnetization 60.3019850 augmentation part 201.0561349 magnetization 50.4756685 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.807446 electrons x Angstroem Tr[quadrupol] -14382.400154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095572 eV added-field ion interaction -58.664177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58566E+01 rms(broyden)= 0.58560E+01 rms(prec ) = 0.81380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7839 1.9629 0.7312 0.3104 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.89256593 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403626.16837809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.60819117 PAW double counting = 60884.12108836 -59264.10389762 entropy T*S EENTRO = 0.01104303 eigenvalues EBANDS = -2581.82318338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.03801321 eV energy without entropy = -425.04905624 energy(sigma->0) = -425.04169422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) : 0.2079070E+02 (-0.4653153E+01) number of electron 674.0000010 magnetization 58.0117496 augmentation part 200.6896383 magnetization 40.9987770 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.162460 electrons x Angstroem Tr[quadrupol] -14396.775167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039532 eV added-field ion interaction 37.729899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48303E+01 rms(broyden)= 0.48300E+01 rms(prec ) = 0.59246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7542 2.2251 0.8118 0.3610 0.2629 0.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.34268153 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403888.38747214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.77236600 PAW double counting = 61710.16565340 -60095.86057230 entropy T*S EENTRO = 0.00831953 eigenvalues EBANDS = -2389.71284562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.24731220 eV energy without entropy = -404.25563173 energy(sigma->0) = -404.25008538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9617 total energy-change (2. order) : 0.2430288E+02 (-0.8133776E+00) number of electron 674.0000010 magnetization 57.0561158 augmentation part 200.7197865 magnetization 42.1573437 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.132470 electrons x Angstroem Tr[quadrupol] -14396.129478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction 1.928131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31533E+01 rms(broyden)= 0.31532E+01 rms(prec ) = 0.36454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 1.9368 0.8150 0.8150 0.2811 0.2811 0.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57993271 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403954.49834069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.80898816 PAW double counting = 62328.02376304 -60717.52879786 entropy T*S EENTRO = 0.01227910 eigenvalues EBANDS = -2261.76681233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94443048 eV energy without entropy = -379.95670958 energy(sigma->0) = -379.94852351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.4900871E+01 (-0.5876357E+00) number of electron 674.0000010 magnetization 55.9580074 augmentation part 200.9762377 magnetization 40.4747904 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.189642 electrons x Angstroem Tr[quadrupol] -14393.397775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -0.634617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24126E+01 rms(broyden)= 0.24125E+01 rms(prec ) = 0.29838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6695 1.8410 0.9056 0.9056 0.3850 0.2682 0.2682 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01664553 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403893.98316448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.47039537 PAW double counting = 61704.66968430 -60085.35574266 entropy T*S EENTRO = -0.00528795 eigenvalues EBANDS = -2325.28064696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.04355947 eV energy without entropy = -375.03827152 energy(sigma->0) = -375.04179682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.1190379E+01 (-0.3048555E+00) number of electron 674.0000010 magnetization 54.6908100 augmentation part 200.8219411 magnetization 38.5891516 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.002109 electrons x Angstroem Tr[quadrupol] -14392.088780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14792E+01 rms(broyden)= 0.14791E+01 rms(prec ) = 0.16154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6520 1.9250 0.9207 0.9207 0.5904 0.2726 0.2726 0.1133 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66413618 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403875.22049073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.53805879 PAW double counting = 61609.00124091 -59987.41636311 entropy T*S EENTRO = -0.00169248 eigenvalues EBANDS = -2343.84262780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.85318086 eV energy without entropy = -373.85148838 energy(sigma->0) = -373.85261670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.2114460E+01 (-0.1365497E+00) number of electron 674.0000010 magnetization 53.3951086 augmentation part 200.8093002 magnetization 37.3296316 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.283804 electrons x Angstroem Tr[quadrupol] -14391.974437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002356 eV added-field ion interaction -1.590561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12350E+01 rms(broyden)= 0.12349E+01 rms(prec ) = 0.13567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6149 1.9566 0.9221 0.9221 0.5395 0.3028 0.3028 0.1134 0.2372 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05939746 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403876.51814716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24809185 PAW double counting = 61754.74465534 -60134.27542513 entropy T*S EENTRO = -0.01669974 eigenvalues EBANDS = -2339.63407104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.96764103 eV energy without entropy = -375.95094129 energy(sigma->0) = -375.96207445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) :-0.4565440E+01 (-0.9565983E-01) number of electron 674.0000010 magnetization 50.9374389 augmentation part 200.7691172 magnetization 34.7130462 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.330630 electrons x Angstroem Tr[quadrupol] -14392.391559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003198 eV added-field ion interaction -1.852994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11507E+01 rms(broyden)= 0.11507E+01 rms(prec ) = 0.13055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6686 2.0108 1.0100 1.0100 0.6503 0.6503 0.4875 0.2743 0.2743 0.1134 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79612234 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403889.37348349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.02178761 PAW double counting = 61817.45257146 -60197.39989058 entropy T*S EENTRO = -0.00253255 eigenvalues EBANDS = -2327.45221318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.53308099 eV energy without entropy = -380.53054844 energy(sigma->0) = -380.53223681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.5902075E+01 (-0.2526096E+00) number of electron 674.0000010 magnetization 47.7403609 augmentation part 200.5481351 magnetization 32.2420514 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.190011 electrons x Angstroem Tr[quadrupol] -14393.394396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001056 eV added-field ion interaction -0.497985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11086E+01 rms(broyden)= 0.11086E+01 rms(prec ) = 0.11708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7372 2.1927 1.3746 1.3746 0.9404 0.5609 0.5609 0.1134 0.2777 0.2777 0.2300 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15327306 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403923.49218377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.35313498 PAW double counting = 61860.08969481 -60240.09711814 entropy T*S EENTRO = -0.00092012 eigenvalues EBANDS = -2296.86559404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.43515584 eV energy without entropy = -386.43423572 energy(sigma->0) = -386.43484913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.5234121E+01 (-0.1898304E+00) number of electron 674.0000010 magnetization 46.0435891 augmentation part 200.3526686 magnetization 31.1527743 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.089537 electrons x Angstroem Tr[quadrupol] -14394.068624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -0.768950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94770E+00 rms(broyden)= 0.94768E+00 rms(prec ) = 0.10100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 2.2531 1.4274 1.4274 1.0053 0.5095 0.5095 0.4986 0.1134 0.2747 0.2747 0.2375 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88312992 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403955.18880137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.18588538 PAW double counting = 61880.20977254 -60260.06831694 entropy T*S EENTRO = -0.00392028 eigenvalues EBANDS = -2267.11158338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.66927672 eV energy without entropy = -391.66535644 energy(sigma->0) = -391.66796996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.1346101E+01 (-0.4831371E-01) number of electron 674.0000010 magnetization 43.7630339 augmentation part 200.2874157 magnetization 29.2051368 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.141091 electrons x Angstroem Tr[quadrupol] -14393.958978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -1.632655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81753E+00 rms(broyden)= 0.81752E+00 rms(prec ) = 0.86296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 2.2003 1.5475 1.2006 1.2006 0.6475 0.6475 0.5646 0.1134 0.2751 0.2751 0.3052 0.2236 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01907728 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403957.47190715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.67495457 PAW double counting = 61812.82844427 -60191.79290355 entropy T*S EENTRO = -0.00083157 eigenvalues EBANDS = -2265.69676859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.01537735 eV energy without entropy = -393.01454578 energy(sigma->0) = -393.01510016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.2933255E+01 (-0.7575650E-01) number of electron 674.0000010 magnetization 42.1530328 augmentation part 200.2322139 magnetization 28.3056409 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.180471 electrons x Angstroem Tr[quadrupol] -14393.880366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000953 eV added-field ion interaction -1.011441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69267E+00 rms(broyden)= 0.69266E+00 rms(prec ) = 0.76255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 2.1087 2.1087 1.0424 1.0424 0.7393 0.7393 0.4687 0.4568 0.1134 0.2777 0.2777 0.2470 0.2025 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63992037 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403956.17876524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.95934216 PAW double counting = 61674.76121346 -60051.96223628 entropy T*S EENTRO = -0.00075962 eigenvalues EBANDS = -2270.59190478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.94863253 eV energy without entropy = -395.94787292 energy(sigma->0) = -395.94837933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.2162359E+01 (-0.3496676E-01) number of electron 674.0000010 magnetization 41.7053025 augmentation part 200.2011869 magnetization 28.4290936 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.203680 electrons x Angstroem Tr[quadrupol] -14393.686615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001214 eV added-field ion interaction -7.218538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62010E+00 rms(broyden)= 0.62010E+00 rms(prec ) = 0.67696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 2.1161 2.1161 1.0331 1.0331 0.7688 0.7688 0.4509 0.4509 0.1134 0.2821 0.2821 0.2420 0.2420 0.2069 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.43256282 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403957.53689148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.38546014 PAW double counting = 61604.66377895 -59980.93592624 entropy T*S EENTRO = -0.00995213 eigenvalues EBANDS = -2264.53458134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.11099189 eV energy without entropy = -398.10103976 energy(sigma->0) = -398.10767451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.5905255E+00 (-0.5237860E-02) number of electron 674.0000010 magnetization 39.1066111 augmentation part 200.1910270 magnetization 26.0316535 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.211167 electrons x Angstroem Tr[quadrupol] -14393.626776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001305 eV added-field ion interaction -10.634078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60184E+00 rms(broyden)= 0.60184E+00 rms(prec ) = 0.65130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 2.2276 2.2276 1.0860 1.0860 0.9760 0.9760 0.5517 0.5517 0.5626 0.1134 0.3356 0.2760 0.2760 0.2438 0.2024 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.01693188 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403958.33697673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.87955096 PAW double counting = 61599.29828018 -59975.48939956 entropy T*S EENTRO = -0.01332530 eigenvalues EBANDS = -2260.48113623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.70151740 eV energy without entropy = -398.68819210 energy(sigma->0) = -398.69707563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12407 total energy-change (2. order) :-0.2060261E+01 (-0.5094129E-01) number of electron 674.0000010 magnetization 34.5987266 augmentation part 200.1744382 magnetization 22.6698997 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.194715 electrons x Angstroem Tr[quadrupol] -14394.007963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001109 eV added-field ion interaction -10.967501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56678E+00 rms(broyden)= 0.56677E+00 rms(prec ) = 0.59357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8017 3.0997 2.1130 1.3790 1.3790 0.9048 0.9048 0.6620 0.5935 0.5935 0.3974 0.1134 0.2766 0.2766 0.2789 0.2413 0.2019 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.68370492 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403963.90607732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.33063695 PAW double counting = 61591.20252054 -59967.34925416 entropy T*S EENTRO = -0.02207724 eigenvalues EBANDS = -2255.12578921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.76177812 eV energy without entropy = -400.73970089 energy(sigma->0) = -400.75441904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13827 total energy-change (2. order) :-0.3299781E+01 (-0.1227145E+00) number of electron 674.0000010 magnetization 29.2223703 augmentation part 200.1318143 magnetization 19.0100813 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.191574 electrons x Angstroem Tr[quadrupol] -14394.512904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001074 eV added-field ion interaction -9.647396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52863E+00 rms(broyden)= 0.52861E+00 rms(prec ) = 0.56088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8677 4.4228 2.1065 1.4803 1.4803 0.8732 0.8732 0.7331 0.6318 0.6318 0.4797 0.1134 0.2761 0.2761 0.3214 0.2685 0.2368 0.2026 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00384483 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403968.35105348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.81707089 PAW double counting = 61549.60023745 -59925.51290226 entropy T*S EENTRO = -0.01536381 eigenvalues EBANDS = -2253.02795015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.06155914 eV energy without entropy = -404.04619532 energy(sigma->0) = -404.05643787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14236 total energy-change (2. order) :-0.3751342E+01 (-0.1485940E+00) number of electron 674.0000010 magnetization 24.5065822 augmentation part 200.0039550 magnetization 16.2611497 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.227191 electrons x Angstroem Tr[quadrupol] -14394.836877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction -10.763167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57119E+00 rms(broyden)= 0.57118E+00 rms(prec ) = 0.63457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9498 6.2324 2.0799 1.5649 1.5649 0.9106 0.9106 0.6392 0.6392 0.6852 0.4857 0.4857 0.1134 0.2765 0.2765 0.3142 0.2451 0.2162 0.2018 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.88763799 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403966.59020726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.86116558 PAW double counting = 61475.54123230 -59851.06252899 entropy T*S EENTRO = -0.02090759 eigenvalues EBANDS = -2254.85385028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.81290085 eV energy without entropy = -407.79199326 energy(sigma->0) = -407.80593166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13681 total energy-change (2. order) :-0.2222355E+01 (-0.8872614E-01) number of electron 674.0000010 magnetization 22.2506882 augmentation part 199.9617027 magnetization 16.0539483 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.248324 electrons x Angstroem Tr[quadrupol] -14395.130606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001804 eV added-field ion interaction -9.541652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57565E+00 rms(broyden)= 0.57564E+00 rms(prec ) = 0.63202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 6.8539 2.0624 1.5986 1.5986 0.9506 0.9506 0.6398 0.6398 0.6330 0.5062 0.5062 0.1134 0.2767 0.2767 0.3245 0.2487 0.2221 0.2021 0.2067 0.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.10885868 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403958.34806889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90365506 PAW double counting = 61423.95223818 -59799.52725954 entropy T*S EENTRO = -0.02781642 eigenvalues EBANDS = -2264.52141989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03525543 eV energy without entropy = -410.00743901 energy(sigma->0) = -410.02598329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.9909120E+00 (-0.1707046E-01) number of electron 674.0000010 magnetization 23.2952766 augmentation part 199.9560992 magnetization 18.2712366 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.260770 electrons x Angstroem Tr[quadrupol] -14395.201556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001989 eV added-field ion interaction -9.241819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57230E+00 rms(broyden)= 0.57230E+00 rms(prec ) = 0.62105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9240 6.7533 2.0841 1.5458 1.5458 0.8987 0.8987 0.4942 0.6340 0.6340 0.6880 0.5756 0.5756 0.1134 0.3253 0.2765 0.2765 0.2558 0.2350 0.2113 0.2023 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.40850646 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403951.45674057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89406486 PAW double counting = 61409.87046796 -59785.70747990 entropy T*S EENTRO = -0.02664884 eigenvalues EBANDS = -2271.43289476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02616740 eV energy without entropy = -410.99951856 energy(sigma->0) = -411.01728445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) :-0.1335579E-01 (-0.3237589E-02) number of electron 674.0000010 magnetization 25.9710310 augmentation part 199.9632265 magnetization 20.2612908 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.249370 electrons x Angstroem Tr[quadrupol] -14395.219240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001819 eV added-field ion interaction -8.837817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53903E+00 rms(broyden)= 0.53903E+00 rms(prec ) = 0.58187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 6.6789 1.6868 2.0789 1.4980 1.4980 0.8686 0.8686 0.6382 0.6382 0.7351 0.6412 0.6412 0.1134 0.3630 0.2763 0.2763 0.3137 0.2546 0.2381 0.2024 0.2115 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.81267819 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403955.83268312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92098101 PAW double counting = 61410.30962682 -59785.92065606 entropy T*S EENTRO = -0.02886051 eigenvalues EBANDS = -2267.72516692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03952319 eV energy without entropy = -411.01066268 energy(sigma->0) = -411.02990302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) : 0.4171761E+00 (-0.1059618E-01) number of electron 674.0000010 magnetization 27.8991842 augmentation part 199.9627992 magnetization 20.5827717 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.231347 electrons x Angstroem Tr[quadrupol] -14395.245180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001566 eV added-field ion interaction -8.889300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50556E+00 rms(broyden)= 0.50555E+00 rms(prec ) = 0.54040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 6.6009 2.7912 2.0771 1.4791 1.4791 0.8743 0.8743 0.6552 0.6552 0.6945 0.6945 0.6833 0.4152 0.1134 0.3294 0.2763 0.2763 0.2725 0.2494 0.2309 0.2024 0.2107 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.76144884 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403964.22063126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50585182 PAW double counting = 61427.36809524 -59802.82426568 entropy T*S EENTRO = -0.02029071 eigenvalues EBANDS = -2259.61711278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62234714 eV energy without entropy = -410.60205643 energy(sigma->0) = -410.61558357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) : 0.6082380E-01 (-0.4043715E-02) number of electron 674.0000010 magnetization 32.0196368 augmentation part 199.9603128 magnetization 23.7913872 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.228132 electrons x Angstroem Tr[quadrupol] -14395.244199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction -9.446441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49887E+00 rms(broyden)= 0.49887E+00 rms(prec ) = 0.53061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 6.3850 4.6219 2.0877 1.4519 1.4519 0.9266 0.9266 0.7082 0.7082 0.6986 0.6986 0.6284 0.4891 0.1134 0.3641 0.2764 0.2764 0.3055 0.2528 0.2354 0.2113 0.2024 0.1800 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20435156 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403967.75607435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70598775 PAW double counting = 61445.60039519 -59821.15640457 entropy T*S EENTRO = -0.01177585 eigenvalues EBANDS = -2255.57256047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56152334 eV energy without entropy = -410.54974749 energy(sigma->0) = -410.55759806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11479 total energy-change (2. order) : 0.2485032E+00 (-0.8700595E-02) number of electron 674.0000010 magnetization 27.0533456 augmentation part 199.9463653 magnetization 17.5138421 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.220596 electrons x Angstroem Tr[quadrupol] -14395.322871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001424 eV added-field ion interaction -9.134380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58421E+00 rms(broyden)= 0.58421E+00 rms(prec ) = 0.60331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 7.0386 2.0695 1.5808 1.3794 1.4645 1.4645 0.9262 0.9262 0.8161 0.8161 0.6577 0.6577 0.6210 0.5325 0.1134 0.3627 0.2764 0.2764 0.3064 0.2535 0.2366 0.2114 0.2024 0.1798 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51651062 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403973.70452928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26918681 PAW double counting = 61485.73665891 -59861.60423923 entropy T*S EENTRO = -0.00983733 eigenvalues EBANDS = -2249.94132802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31302012 eV energy without entropy = -410.30318279 energy(sigma->0) = -410.30974101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) :-0.7341003E+00 (-0.1344807E-01) number of electron 674.0000010 magnetization 16.8568722 augmentation part 199.9555990 magnetization 8.8725757 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.220324 electrons x Angstroem Tr[quadrupol] -14395.107457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction -9.780511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50715E+00 rms(broyden)= 0.50715E+00 rms(prec ) = 0.53285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 9.6860 2.0628 2.0628 2.0595 1.4936 1.4936 1.0795 1.0795 0.8441 0.8441 0.6506 0.6506 0.5880 0.5880 0.3935 0.1134 0.2763 0.2763 0.3226 0.2903 0.2526 0.2369 0.2113 0.2024 0.1794 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.87038372 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403959.72278373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29123883 PAW double counting = 61438.77395747 -59814.53468695 entropy T*S EENTRO = -0.01251733 eigenvalues EBANDS = -2263.13726977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04712038 eV energy without entropy = -411.03460304 energy(sigma->0) = -411.04294793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14958 total energy-change (2. order) :-0.7580950E+00 (-0.8599853E-01) number of electron 674.0000010 magnetization 7.8443952 augmentation part 199.9765133 magnetization 4.6444536 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.193994 electrons x Angstroem Tr[quadrupol] -14394.623437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001101 eV added-field ion interaction -6.296461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58642E+00 rms(broyden)= 0.58639E+00 rms(prec ) = 0.59372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 14.8675 2.1919 2.1919 2.1182 1.5107 1.5107 1.1524 1.1524 0.8030 0.8030 0.6592 0.6592 0.5990 0.5990 0.4926 0.1134 0.3506 0.2763 0.2763 0.3100 0.2721 0.2543 0.2358 0.2113 0.2024 0.1793 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35475246 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403913.00252147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15935635 PAW double counting = 61357.14672903 -59733.57756562 entropy T*S EENTRO = -0.01514404 eigenvalues EBANDS = -2312.29537942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80521533 eV energy without entropy = -411.79007128 energy(sigma->0) = -411.80016731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14180 total energy-change (2. order) :-0.1027908E+01 (-0.3394585E-01) number of electron 674.0000010 magnetization 5.3564951 augmentation part 200.0274885 magnetization 4.2106835 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.171009 electrons x Angstroem Tr[quadrupol] -14393.994038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000856 eV added-field ion interaction -3.509540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36995E+00 rms(broyden)= 0.36994E+00 rms(prec ) = 0.37982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 15.8746 2.1800 2.1800 2.1249 1.5192 1.5192 1.1571 1.1571 0.7348 0.7348 0.6826 0.6826 0.6080 0.6080 0.5060 0.1134 0.2763 0.2763 0.3345 0.3010 0.3010 0.2592 0.2314 0.2024 0.2127 0.2198 0.1841 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14191955 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403875.41401261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89701387 PAW double counting = 61284.98895151 -59661.68048302 entropy T*S EENTRO = 0.01687079 eigenvalues EBANDS = -2352.20794036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.83312288 eV energy without entropy = -412.84999366 energy(sigma->0) = -412.83874647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10862 total energy-change (2. order) :-0.6763988E+00 (-0.3571351E-02) number of electron 674.0000010 magnetization 5.7116448 augmentation part 200.0491414 magnetization 4.9071180 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.170263 electrons x Angstroem Tr[quadrupol] -14393.701139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000848 eV added-field ion interaction -4.002230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28856E+00 rms(broyden)= 0.28856E+00 rms(prec ) = 0.29957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 15.7600 2.1914 2.1914 2.0980 1.5330 1.5330 1.1630 1.1630 0.6934 0.6934 0.6979 0.6979 0.5932 0.5932 0.4781 0.3844 0.3844 0.1134 0.2763 0.2763 0.3374 0.3030 0.2565 0.2565 0.2353 0.2113 0.2024 0.1793 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64923641 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403862.47314805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13845666 PAW double counting = 61275.69442504 -59652.49265565 entropy T*S EENTRO = 0.00646977 eigenvalues EBANDS = -2364.45686324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50952167 eV energy without entropy = -413.51599144 energy(sigma->0) = -413.51167826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.5060196E-01 (-0.7917900E-03) number of electron 674.0000010 magnetization 6.5997454 augmentation part 200.0556634 magnetization 5.7667581 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.170788 electrons x Angstroem Tr[quadrupol] -14393.625787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000853 eV added-field ion interaction -4.014560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27027E+00 rms(broyden)= 0.27027E+00 rms(prec ) = 0.28088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 16.6679 2.3525 2.3525 1.8995 1.6238 1.6238 1.1947 1.1947 0.9017 0.9017 0.6979 0.6979 0.6376 0.6376 0.6198 0.6198 0.4630 0.1134 0.3525 0.2763 0.2763 0.3096 0.2716 0.2533 0.2362 0.2113 0.2024 0.1792 0.1838 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63690170 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403859.71554749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05004310 PAW double counting = 61296.42330109 -59673.41472245 entropy T*S EENTRO = 0.00748690 eigenvalues EBANDS = -2366.97214388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56012363 eV energy without entropy = -413.56761053 energy(sigma->0) = -413.56261926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) :-0.2928093E+00 (-0.2624074E-02) number of electron 674.0000010 magnetization 3.3495089 augmentation part 200.0893942 magnetization 2.4617870 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.159414 electrons x Angstroem Tr[quadrupol] -14393.266918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000743 eV added-field ion interaction -3.747211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24970E+00 rms(broyden)= 0.24970E+00 rms(prec ) = 0.25653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 20.0117 2.1657 2.1657 1.9738 1.9738 1.5376 1.3165 1.3165 0.9625 0.9625 0.6521 0.6521 0.6853 0.6853 0.6263 0.6263 0.5403 0.1134 0.3709 0.2763 0.2763 0.3331 0.3064 0.2592 0.2496 0.2365 0.2114 0.2024 0.1848 0.1793 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90436011 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403845.84981051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57483193 PAW double counting = 61369.36407195 -59747.20405323 entropy T*S EENTRO = 0.01091826 eigenvalues EBANDS = -2380.07780878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85293288 eV energy without entropy = -413.86385114 energy(sigma->0) = -413.85657230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12425 total energy-change (2. order) :-0.5141580E+00 (-0.5002361E-02) number of electron 674.0000010 magnetization 1.2633577 augmentation part 200.1574197 magnetization 0.9215424 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.128053 electrons x Angstroem Tr[quadrupol] -14392.635725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -1.481787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12067E+00 rms(broyden)= 0.12066E+00 rms(prec ) = 0.12561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 21.4950 2.2529 2.2529 1.9256 1.9256 1.4336 1.4336 1.4568 1.0475 1.0475 0.7520 0.7520 0.6526 0.6526 0.6353 0.6353 0.6377 0.4351 0.1134 0.3657 0.2763 0.2763 0.3121 0.2982 0.2533 0.2521 0.2361 0.2113 0.2024 0.1848 0.1793 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17004801 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403814.64143532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79420375 PAW double counting = 61387.10120313 -59765.66612042 entropy T*S EENTRO = -0.00066820 eigenvalues EBANDS = -2412.54887926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36709091 eV energy without entropy = -414.36642271 energy(sigma->0) = -414.36686818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11816 total energy-change (2. order) :-0.6252711E+00 (-0.3026489E-02) number of electron 674.0000010 magnetization 1.1719368 augmentation part 200.1935516 magnetization 1.2355685 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.079523 electrons x Angstroem Tr[quadrupol] -14391.747730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -3.530116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10156E+00 rms(broyden)= 0.10156E+00 rms(prec ) = 0.10957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 21.6322 2.3747 2.3747 1.8801 1.8801 1.4707 1.4707 1.4335 1.1004 1.1004 0.7980 0.7980 0.6456 0.6456 0.6893 0.6242 0.6242 0.4099 0.4099 0.1134 0.3687 0.2763 0.2763 0.3166 0.2901 0.2559 0.2478 0.2363 0.2113 0.2024 0.1849 0.1793 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12201358 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403789.50758710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04071117 PAW double counting = 61385.36544535 -59764.16515022 entropy T*S EENTRO = -0.00178636 eigenvalues EBANDS = -2435.27056580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99236200 eV energy without entropy = -414.99057564 energy(sigma->0) = -414.99176655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11235 total energy-change (2. order) :-0.4416440E+00 (-0.1982663E-02) number of electron 674.0000010 magnetization 1.3721412 augmentation part 200.1997073 magnetization 1.4449820 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.054517 electrons x Angstroem Tr[quadrupol] -14391.249182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -3.070728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90334E-01 rms(broyden)= 0.90332E-01 rms(prec ) = 0.10130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 21.8350 2.4773 2.4773 1.8089 1.8089 1.5299 1.5299 1.3210 1.1569 1.1569 0.8557 0.8557 0.7234 0.6441 0.6441 0.6402 0.6402 0.5098 0.5098 0.1134 0.3687 0.2763 0.2763 0.3201 0.3000 0.2613 0.2507 0.2024 0.2113 0.2381 0.2344 0.1849 0.1793 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58149940 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403774.32607584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56539818 PAW double counting = 61394.52974716 -59773.38102887 entropy T*S EENTRO = -0.00234249 eigenvalues EBANDS = -2450.82576089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43400596 eV energy without entropy = -415.43166347 energy(sigma->0) = -415.43322513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.1267095E+00 (-0.1271350E-02) number of electron 674.0000010 magnetization 1.1559207 augmentation part 200.1984245 magnetization 1.1719746 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.045277 electrons x Angstroem Tr[quadrupol] -14390.884899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -2.820436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86354E-01 rms(broyden)= 0.86353E-01 rms(prec ) = 0.95416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 22.3160 2.5446 2.5446 1.8060 1.8060 1.5043 1.5043 1.4166 1.4166 0.9309 0.9309 0.7863 0.7863 0.7062 0.7062 0.6515 0.6515 0.5889 0.5164 0.1134 0.2763 0.2763 0.3613 0.3510 0.3121 0.2874 0.2538 0.2495 0.2362 0.2113 0.2024 0.1848 0.1793 0.1705 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83181838 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403764.51554139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43438566 PAW double counting = 61399.64032708 -59778.46327020 entropy T*S EENTRO = -0.00229768 eigenvalues EBANDS = -2460.91069470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56071544 eV energy without entropy = -415.55841776 energy(sigma->0) = -415.55994955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.1826730E-01 (-0.1625440E-02) number of electron 674.0000010 magnetization 0.6642549 augmentation part 200.1981330 magnetization 0.6859613 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.044897 electrons x Angstroem Tr[quadrupol] -14390.387475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -2.662819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63066E-01 rms(broyden)= 0.63065E-01 rms(prec ) = 0.65425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 22.7023 2.4876 2.4876 1.8430 1.8430 1.7397 1.7397 1.3591 1.3591 0.9875 0.9875 0.7447 0.7447 0.7564 0.7564 0.6491 0.6491 0.5803 0.5803 0.4688 0.1134 0.3795 0.2763 0.2763 0.3307 0.3073 0.2828 0.2545 0.2484 0.2362 0.2113 0.2024 0.1849 0.1793 0.1712 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98943701 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403749.98826736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40459024 PAW double counting = 61396.45862376 -59775.16766990 entropy T*S EENTRO = -0.00201694 eigenvalues EBANDS = -2475.69823695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57898274 eV energy without entropy = -415.57696581 energy(sigma->0) = -415.57831043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11055 total energy-change (2. order) :-0.9354778E-01 (-0.7954142E-03) number of electron 674.0000010 magnetization 0.5628112 augmentation part 200.2002418 magnetization 0.6530275 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.041340 electrons x Angstroem Tr[quadrupol] -14390.057566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -2.451855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62637E-01 rms(broyden)= 0.62637E-01 rms(prec ) = 0.66161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 22.8723 2.7887 2.6929 2.6929 1.8760 1.8760 1.4072 1.4072 1.2685 1.0714 1.0714 0.8392 0.8392 0.6446 0.6446 0.6861 0.6861 0.6542 0.6542 0.5070 0.1134 0.3769 0.3769 0.2763 0.2763 0.3176 0.3039 0.2804 0.2536 0.2482 0.2362 0.2113 0.2024 0.1849 0.1793 0.1713 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20040957 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403739.52320582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29947927 PAW double counting = 61386.44675736 -59765.03192252 entropy T*S EENTRO = -0.00152249 eigenvalues EBANDS = -2486.48708328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67253052 eV energy without entropy = -415.67100803 energy(sigma->0) = -415.67202302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12196 total energy-change (2. order) :-0.9024388E-01 (-0.1964371E-02) number of electron 674.0000010 magnetization 0.5816375 augmentation part 200.1958606 magnetization 0.6370449 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.044873 electrons x Angstroem Tr[quadrupol] -14389.509594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -2.661384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56244E-01 rms(broyden)= 0.56244E-01 rms(prec ) = 0.61015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 22.9311 3.7528 2.4478 2.4478 1.8626 1.8626 1.4787 1.4787 1.4551 1.1219 1.1219 0.8723 0.8723 0.6492 0.6492 0.6869 0.6869 0.6955 0.5981 0.5981 0.4579 0.1134 0.3855 0.2763 0.2763 0.3454 0.3121 0.2977 0.2735 0.2533 0.2481 0.2362 0.2113 0.2024 0.1849 0.1793 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99087203 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403723.92534345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21659464 PAW double counting = 61375.57568381 -59753.92985849 entropy T*S EENTRO = -0.00084391 eigenvalues EBANDS = -2502.11443642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76277440 eV energy without entropy = -415.76193049 energy(sigma->0) = -415.76249310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11753 total energy-change (2. order) :-0.1061553E+00 (-0.1051012E-02) number of electron 674.0000010 magnetization 0.4689277 augmentation part 200.1935721 magnetization 0.4797288 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.056597 electrons x Angstroem Tr[quadrupol] -14389.084577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -3.187860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43011E-01 rms(broyden)= 0.43010E-01 rms(prec ) = 0.47579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 23.0243 4.9650 2.3244 2.3244 1.8207 1.8207 1.9367 1.4059 1.4059 1.0933 1.0933 0.9379 0.9379 0.7912 0.7634 0.7634 0.6497 0.6497 0.6215 0.6215 0.4840 0.4040 0.1134 0.3677 0.2763 0.2763 0.3251 0.3053 0.2868 0.2616 0.2538 0.2476 0.2362 0.2113 0.2024 0.1849 0.1793 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.46436069 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403712.00408723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09328145 PAW double counting = 61377.08086669 -59755.37582355 entropy T*S EENTRO = -0.00074319 eigenvalues EBANDS = -2513.55134193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86892967 eV energy without entropy = -415.86818648 energy(sigma->0) = -415.86868194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) :-0.1364777E+00 (-0.6583204E-03) number of electron 674.0000010 magnetization 0.4320983 augmentation part 200.1925512 magnetization 0.4183114 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.071580 electrons x Angstroem Tr[quadrupol] -14388.773097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -3.604689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33481E-01 rms(broyden)= 0.33480E-01 rms(prec ) = 0.41688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 23.0866 5.6357 2.4994 2.4994 1.8202 1.8202 1.8937 1.3787 1.3787 1.1402 1.0039 1.0039 0.8498 0.8498 0.8047 0.8047 0.6480 0.6480 0.6303 0.6303 0.4714 0.4714 0.1134 0.3707 0.3707 0.2763 0.2763 0.3168 0.3071 0.2824 0.2597 0.2523 0.2487 0.2362 0.2113 0.2024 0.1849 0.1793 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04747586 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403702.18848700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92568623 PAW double counting = 61378.07646516 -59756.34959984 entropy T*S EENTRO = -0.00109038 eigenvalues EBANDS = -2522.94041477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00540735 eV energy without entropy = -416.00431697 energy(sigma->0) = -416.00504389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.4335643E-01 (-0.2092854E-03) number of electron 674.0000010 magnetization 0.3991263 augmentation part 200.1900510 magnetization 0.3654431 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.078203 electrons x Angstroem Tr[quadrupol] -14388.692822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -3.704890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25516E-01 rms(broyden)= 0.25515E-01 rms(prec ) = 0.30479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 23.0621 6.9613 2.5776 2.5776 1.8200 1.8200 1.8762 1.3748 1.3748 1.2539 1.0048 1.0048 0.9317 0.9317 0.8162 0.8162 0.6487 0.6487 0.6670 0.6670 0.5661 0.5661 0.4275 0.1134 0.3830 0.2763 0.2763 0.3438 0.3091 0.3014 0.2804 0.2024 0.2113 0.2362 0.2533 0.2505 0.2470 0.1849 0.1793 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94724590 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403699.42739221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87099929 PAW double counting = 61378.14739143 -59756.40853761 entropy T*S EENTRO = -0.00117528 eigenvalues EBANDS = -2525.60185269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04876378 eV energy without entropy = -416.04758850 energy(sigma->0) = -416.04837202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11161 total energy-change (2. order) :-0.5435982E-01 (-0.2009680E-03) number of electron 674.0000010 magnetization 0.2927166 augmentation part 200.1877809 magnetization 0.2390608 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.087737 electrons x Angstroem Tr[quadrupol] -14388.616626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction -3.894786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20778E-01 rms(broyden)= 0.20777E-01 rms(prec ) = 0.22772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 22.9983 9.5168 2.7452 2.7452 1.8243 1.8243 1.9396 1.3881 1.3881 1.4439 1.4439 1.0154 1.0154 0.8473 0.8473 0.7383 0.7053 0.7053 0.6488 0.6488 0.6061 0.6061 0.4766 0.1134 0.3999 0.3673 0.2763 0.2763 0.3288 0.3069 0.2966 0.2763 0.2024 0.2113 0.2362 0.2540 0.2471 0.2471 0.1849 0.1793 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75730366 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403697.29493421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80741458 PAW double counting = 61383.25851724 -59761.55585472 entropy T*S EENTRO = -0.00149983 eigenvalues EBANDS = -2527.49862771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10312360 eV energy without entropy = -416.10162377 energy(sigma->0) = -416.10262365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.1178919E+00 (-0.2004164E-03) number of electron 674.0000010 magnetization 0.1278525 augmentation part 200.1890754 magnetization 0.0769309 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.101590 electrons x Angstroem Tr[quadrupol] -14388.530584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction -4.206629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16639E-01 rms(broyden)= 0.16639E-01 rms(prec ) = 0.19457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 23.2035 10.4705 2.7603 2.7603 1.8240 1.8240 1.8714 1.8714 1.3922 1.3922 1.2696 1.0273 1.0273 0.8608 0.8608 0.6485 0.6485 0.7387 0.7261 0.7261 0.6223 0.6223 0.5105 0.4680 0.1134 0.3872 0.3628 0.2763 0.2763 0.3262 0.3044 0.2978 0.2760 0.2024 0.2113 0.2362 0.2537 0.2480 0.2461 0.1849 0.1793 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.44538356 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403695.06210213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68770593 PAW double counting = 61388.03529578 -59766.37268964 entropy T*S EENTRO = -0.00159774 eigenvalues EBANDS = -2529.37756861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22101546 eV energy without entropy = -416.21941773 energy(sigma->0) = -416.22048288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.3511387E-01 (-0.4280084E-04) number of electron 674.0000010 magnetization 0.0093837 augmentation part 200.1911295 magnetization -0.0129536 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.107650 electrons x Angstroem Tr[quadrupol] -14388.529742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction -4.457552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78636E-02 rms(broyden)= 0.78631E-02 rms(prec ) = 0.86170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 23.3081 10.9121 2.6568 2.6568 2.1184 2.1184 1.8209 1.8209 1.3889 1.3889 1.0405 1.0405 1.0690 0.8768 0.8768 0.8459 0.8459 0.6487 0.6487 0.7122 0.7122 0.6171 0.6171 0.4886 0.1134 0.3914 0.3698 0.2763 0.2763 0.3374 0.3150 0.3066 0.2928 0.2750 0.2024 0.2113 0.2362 0.2538 0.2480 0.2457 0.1849 0.1793 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19442332 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403695.11992630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65556131 PAW double counting = 61386.13610409 -59764.46293506 entropy T*S EENTRO = -0.00155780 eigenvalues EBANDS = -2529.08235629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25612934 eV energy without entropy = -416.25457154 energy(sigma->0) = -416.25561007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.1172643E-01 (-0.2288769E-04) number of electron 674.0000010 magnetization -0.0065525 augmentation part 200.1913238 magnetization -0.0049689 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.114596 electrons x Angstroem Tr[quadrupol] -14388.575544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -4.403246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71058E-02 rms(broyden)= 0.71055E-02 rms(prec ) = 0.75526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 23.4961 11.0520 2.6501 2.0318 1.5379 1.5379 1.6697 1.6697 1.4388 1.4388 0.9740 0.9740 0.9803 0.7567 0.7567 0.6105 0.6105 0.4963 0.4963 0.5341 0.3968 0.3968 0.3544 0.3544 0.1682 0.1712 0.1795 0.1846 0.1948 0.1948 0.2098 0.3118 0.3063 0.3063 0.2912 0.2763 0.2420 0.2461 0.2519 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.24868487 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403696.16385936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65313416 PAW double counting = 61384.24882497 -59762.56144680 entropy T*S EENTRO = -0.00146110 eigenvalues EBANDS = -2528.11628991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26785576 eV energy without entropy = -416.26639466 energy(sigma->0) = -416.26736873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8898 total energy-change (2. order) :-0.3812018E-02 (-0.6418727E-05) number of electron 674.0000010 magnetization 0.0052125 augmentation part 200.1918256 magnetization 0.0134346 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117201 electrons x Angstroem Tr[quadrupol] -14388.588683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction -4.503367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49628E-02 rms(broyden)= 0.49626E-02 rms(prec ) = 0.56746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5322 23.3938 11.5327 2.6476 2.3129 1.7621 1.7621 1.4859 1.4859 1.4637 1.4637 1.1654 1.0708 1.0708 0.7637 0.7637 0.6799 0.4992 0.4992 0.6002 0.5736 0.5736 0.4159 0.3668 0.3570 0.3382 0.1681 0.1713 0.1986 0.1986 0.1795 0.1846 0.2092 0.3064 0.3064 0.3032 0.2800 0.2741 0.2521 0.2521 0.2430 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14854578 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403696.70472409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64854623 PAW double counting = 61386.38168787 -59764.73153586 entropy T*S EENTRO = -0.00151893 eigenvalues EBANDS = -2527.43722617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27166778 eV energy without entropy = -416.27014885 energy(sigma->0) = -416.27116147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9245 total energy-change (2. order) :-0.5779149E-02 (-0.9187096E-05) number of electron 674.0000010 magnetization -0.0007071 augmentation part 200.1903809 magnetization 0.0035807 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.123671 electrons x Angstroem Tr[quadrupol] -14388.646266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -4.382964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38639E-02 rms(broyden)= 0.38636E-02 rms(prec ) = 0.47658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 23.3934 11.6841 2.7364 2.3371 1.8397 1.8397 1.4848 1.4848 1.4468 1.4468 1.2808 1.0991 1.0991 0.7769 0.7769 0.6724 0.6724 0.4889 0.4889 0.5659 0.5659 0.4697 0.4036 0.3559 0.3559 0.1681 0.1713 0.1795 0.1846 0.1987 0.1987 0.2091 0.3247 0.3127 0.3106 0.2970 0.2780 0.2733 0.2525 0.2525 0.2424 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26890280 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403698.36884448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65292606 PAW double counting = 61386.15132422 -59764.50951766 entropy T*S EENTRO = -0.00156393 eigenvalues EBANDS = -2525.89523134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27744693 eV energy without entropy = -416.27588300 energy(sigma->0) = -416.27692562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8155 total energy-change (2. order) :-0.2172545E-02 (-0.3450338E-05) number of electron 674.0000010 magnetization -0.0162895 augmentation part 200.1899978 magnetization -0.0122666 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.126879 electrons x Angstroem Tr[quadrupol] -14388.671452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -4.496649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24730E-02 rms(broyden)= 0.24727E-02 rms(prec ) = 0.27270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 23.4227 11.7067 2.8659 2.5239 1.5009 1.5009 1.8024 1.7533 1.7533 1.4583 1.4583 1.0704 1.0704 0.7780 0.7780 0.7281 0.7281 0.5021 0.5021 0.5819 0.5819 0.5499 0.4137 0.1683 0.1712 0.1920 0.1920 0.1800 0.1843 0.3675 0.3587 0.2097 0.3371 0.3214 0.2974 0.2974 0.3069 0.2757 0.2674 0.2410 0.2461 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15519428 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403699.39666707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65623503 PAW double counting = 61385.40172350 -59763.76183820 entropy T*S EENTRO = -0.00156645 eigenvalues EBANDS = -2524.75725796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27961947 eV energy without entropy = -416.27805303 energy(sigma->0) = -416.27909732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7047 total energy-change (2. order) :-0.1174174E-02 (-0.1721440E-05) number of electron 674.0000010 magnetization -0.0130031 augmentation part 200.1901607 magnetization -0.0059159 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.129967 electrons x Angstroem Tr[quadrupol] -14388.709763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -4.218340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23392E-02 rms(broyden)= 0.23390E-02 rms(prec ) = 0.25271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 23.4147 11.7864 3.2765 2.6984 1.9662 1.5223 1.5223 1.7345 1.7345 1.4520 1.4520 1.1122 1.1122 0.8079 0.8079 0.7524 0.7524 0.5032 0.5032 0.6243 0.5665 0.5665 0.5098 0.4022 0.3587 0.3587 0.1682 0.1712 0.1929 0.1929 0.1800 0.1846 0.3328 0.2097 0.3042 0.3042 0.3061 0.2800 0.2749 0.2638 0.2407 0.2460 0.2496 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43348036 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403700.14836795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65815798 PAW double counting = 61384.56772382 -59762.92838596 entropy T*S EENTRO = -0.00156035 eigenvalues EBANDS = -2524.28639895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28079365 eV energy without entropy = -416.27923329 energy(sigma->0) = -416.28027353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6775 total energy-change (2. order) :-0.8384347E-03 (-0.1115322E-05) number of electron 674.0000010 magnetization 0.0031744 augmentation part 200.1899728 magnetization 0.0094742 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.132551 electrons x Angstroem Tr[quadrupol] -14388.743448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction -3.906734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20052E-02 rms(broyden)= 0.20049E-02 rms(prec ) = 0.23235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 19.2491 11.6898 2.7440 2.7440 2.0714 1.6547 1.6547 1.3803 1.3803 1.0685 1.0685 1.0050 0.8090 0.8090 0.7141 0.6257 0.5248 0.5248 0.5519 0.5519 0.1143 0.4332 0.3836 0.3836 0.3524 0.3316 0.1676 0.1712 0.1792 0.1851 0.3109 0.2104 0.2932 0.2809 0.2752 0.2619 0.2361 0.2461 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74506660 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403700.78063081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65997744 PAW double counting = 61384.03769173 -59762.39738404 entropy T*S EENTRO = -0.00156820 eigenvalues EBANDS = -2523.96934219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28163208 eV energy without entropy = -416.28006388 energy(sigma->0) = -416.28110935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6684 total energy-change (2. order) :-0.7408714E-03 (-0.9558417E-06) number of electron 674.0000010 magnetization 0.0017997 augmentation part 200.1894103 magnetization 0.0038707 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.134408 electrons x Angstroem Tr[quadrupol] -14388.814651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction -2.758381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10827E-02 rms(broyden)= 0.10822E-02 rms(prec ) = 0.12680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 19.3810 11.8207 3.0286 2.6760 2.1996 1.7986 1.7986 1.3512 1.3512 1.0706 1.0706 1.0932 0.8229 0.8229 0.7037 0.7037 0.5272 0.5272 0.5500 0.5368 0.5368 0.1146 0.4342 0.3821 0.3821 0.1677 0.1712 0.1792 0.1851 0.3432 0.2106 0.3224 0.3116 0.2337 0.2909 0.2799 0.2752 0.2618 0.2478 0.2458 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89340493 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.31628026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66217745 PAW double counting = 61383.62377320 -59761.97928918 entropy T*S EENTRO = -0.00156216 eigenvalues EBANDS = -2524.58915434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28237295 eV energy without entropy = -416.28081080 energy(sigma->0) = -416.28185224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6464 total energy-change (2. order) :-0.6788275E-03 (-0.5807062E-06) number of electron 674.0000010 magnetization -0.0088098 augmentation part 200.1894022 magnetization -0.0073957 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.136824 electrons x Angstroem Tr[quadrupol] -14388.567840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction -7.706741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12487E-02 rms(broyden)= 0.12483E-02 rms(prec ) = 0.17331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 19.6585 11.8640 3.1519 2.6405 2.2508 1.9562 1.9562 1.3512 1.2270 1.2270 1.1094 1.1094 0.8337 0.8337 0.7685 0.6844 0.6844 0.5212 0.5212 0.5361 0.5361 0.1062 0.4482 0.3984 0.3818 0.3818 0.1677 0.1711 0.1791 0.1850 0.3410 0.2109 0.3205 0.3115 0.2323 0.2880 0.2799 0.2752 0.2615 0.2478 0.2434 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.94502612 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.55858987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66258306 PAW double counting = 61383.25884967 -59761.61346638 entropy T*S EENTRO = -0.00155798 eigenvalues EBANDS = -2519.40045379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28305178 eV energy without entropy = -416.28149380 energy(sigma->0) = -416.28253245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5756 total energy-change (2. order) :-0.5209737E-03 (-0.3899249E-06) number of electron 674.0000010 magnetization -0.0066877 augmentation part 200.1895644 magnetization -0.0035598 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.138873 electrons x Angstroem Tr[quadrupol] -14388.441003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000564 eV added-field ion interaction -10.308189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13470E-02 rms(broyden)= 0.13467E-02 rms(prec ) = 0.18582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 19.9189 11.8862 3.4955 2.6413 2.1616 1.8629 1.8629 1.6496 1.3146 1.3146 1.0761 1.0761 0.8345 0.8345 0.8337 0.8337 0.6414 0.5099 0.5099 0.5837 0.5530 0.5530 0.1017 0.4242 0.3783 0.3783 0.1678 0.1711 0.1792 0.1850 0.3395 0.3395 0.2111 0.3121 0.3091 0.2261 0.2828 0.2804 0.2751 0.2599 0.2477 0.2434 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.34356162 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.65139673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66221521 PAW double counting = 61383.08342006 -59761.43788310 entropy T*S EENTRO = -0.00155120 eigenvalues EBANDS = -2516.70649601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28357276 eV energy without entropy = -416.28202156 energy(sigma->0) = -416.28305569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4733 total energy-change (2. order) :-0.1897267E-03 (-0.2253519E-06) number of electron 674.0000010 magnetization -0.0050030 augmentation part 200.1895894 magnetization -0.0025256 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.139454 electrons x Angstroem Tr[quadrupol] -14388.400155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction -11.183445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62153E-03 rms(broyden)= 0.62065E-03 rms(prec ) = 0.66401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 19.9393 11.9046 3.6176 2.6306 2.2856 1.7718 1.7718 1.7118 1.3715 1.3715 1.0643 1.0643 0.8320 0.8320 0.8696 0.8696 0.6031 0.6031 0.5994 0.5994 0.5065 0.5065 0.0582 0.4738 0.4381 0.3785 0.3785 0.1680 0.1710 0.1792 0.1849 0.3388 0.3388 0.2110 0.2258 0.3113 0.3044 0.2837 0.2804 0.2736 0.2598 0.2478 0.2434 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.46830045 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.75010303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66236784 PAW double counting = 61383.13580400 -59761.49074897 entropy T*S EENTRO = -0.00155048 eigenvalues EBANDS = -2515.73238968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28376248 eV energy without entropy = -416.28221200 energy(sigma->0) = -416.28324565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4613 total energy-change (2. order) :-0.6283157E-04 (-0.1304882E-06) number of electron 674.0000010 magnetization -0.0108745 augmentation part 200.1896020 magnetization -0.0086375 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.139516 electrons x Angstroem Tr[quadrupol] -14388.400680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction -11.188435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55148E-03 rms(broyden)= 0.55053E-03 rms(prec ) = 0.65236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 12.1538 11.8960 3.6573 2.5530 2.1537 1.4988 1.4988 1.6863 1.3202 0.8776 0.8776 1.0293 0.8519 0.8519 0.6644 0.6644 0.6698 0.5853 0.5853 0.0454 0.5155 0.5155 0.4089 0.3781 0.1680 0.1709 0.1791 0.1849 0.3469 0.3396 0.3265 0.3132 0.3031 0.2325 0.2837 0.2766 0.2710 0.2409 0.2483 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.46330999 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.82350418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66260120 PAW double counting = 61383.14689378 -59761.50187486 entropy T*S EENTRO = -0.00154813 eigenvalues EBANDS = -2515.65426050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28382531 eV energy without entropy = -416.28227718 energy(sigma->0) = -416.28330927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3871 total energy-change (2. order) :-0.9678127E-04 (-0.7143315E-07) number of electron 674.0000010 magnetization -0.0103177 augmentation part 200.1896311 magnetization -0.0067351 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.139470 electrons x Angstroem Tr[quadrupol] -14388.399702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction -11.184723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68114E-03 rms(broyden)= 0.68038E-03 rms(prec ) = 0.73769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 12.2583 11.9272 3.7638 2.5429 2.0689 2.0689 1.4854 1.4854 1.3039 0.9079 0.9079 0.9653 0.9653 0.7517 0.7517 0.7517 0.6017 0.6017 0.0427 0.6247 0.4983 0.4983 0.4478 0.1680 0.1710 0.1791 0.1851 0.4081 0.3786 0.3413 0.3413 0.3221 0.3142 0.3005 0.2333 0.2825 0.2754 0.2711 0.2408 0.2482 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.46702280 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.86543017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66253730 PAW double counting = 61383.13800360 -59761.49289705 entropy T*S EENTRO = -0.00154939 eigenvalues EBANDS = -2515.61616657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28392209 eV energy without entropy = -416.28237271 energy(sigma->0) = -416.28340563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3186 total energy-change (2. order) :-0.7775538E-04 (-0.3701840E-07) number of electron 674.0000010 magnetization -0.0053329 augmentation part 200.1896254 magnetization -0.0020811 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.139315 electrons x Angstroem Tr[quadrupol] -14388.419775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000568 eV added-field ion interaction -10.756697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78630E-03 rms(broyden)= 0.78565E-03 rms(prec ) = 0.97210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 12.2698 12.2698 3.7721 2.4809 2.4809 2.0663 1.1930 1.1930 1.1118 1.1118 1.3135 1.0033 1.0033 0.8107 0.8107 0.6163 0.6163 0.6828 0.0479 0.5842 0.5560 0.5560 0.4816 0.4047 0.3852 0.1679 0.1709 0.1790 0.1850 0.3491 0.3372 0.3372 0.3145 0.3070 0.2331 0.2401 0.2450 0.2479 0.2889 0.2790 0.2682 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89504967 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.90682883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66256797 PAW double counting = 61383.15635110 -59761.51113331 entropy T*S EENTRO = -0.00154934 eigenvalues EBANDS = -2516.00301450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28399985 eV energy without entropy = -416.28245051 energy(sigma->0) = -416.28348340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2955 total energy-change (2. order) :-0.2331783E-04 (-0.2975616E-07) number of electron 674.0000010 magnetization -0.0021908 augmentation part 200.1895847 magnetization -0.0002397 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.139224 electrons x Angstroem Tr[quadrupol] -14388.439012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000567 eV added-field ion interaction -10.334217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49439E-03 rms(broyden)= 0.49335E-03 rms(prec ) = 0.61636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 12.2827 12.2827 3.7722 2.6707 2.6707 2.0577 1.2890 1.2890 1.1660 1.1660 1.2600 1.1427 0.8411 0.8411 0.8337 0.6333 0.6333 0.0400 0.6452 0.6452 0.5760 0.5760 0.4690 0.4690 0.4066 0.1680 0.1710 0.1790 0.1851 0.3719 0.3406 0.3406 0.3227 0.3122 0.3029 0.2300 0.2339 0.2855 0.2733 0.2757 0.2528 0.2481 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.31753090 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.93032275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66267744 PAW double counting = 61383.19221265 -59761.54675187 entropy T*S EENTRO = -0.00155094 eigenvalues EBANDS = -2516.40237599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28402317 eV energy without entropy = -416.28247222 energy(sigma->0) = -416.28350619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3310 total energy-change (2. order) :-0.5222690E-04 (-0.4338397E-07) number of electron 674.0000010 magnetization -0.0005074 augmentation part 200.1895509 magnetization 0.0005768 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.139109 electrons x Angstroem Tr[quadrupol] -14388.457456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction -9.910656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25218E-03 rms(broyden)= 0.25013E-03 rms(prec ) = 0.26558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 12.9532 11.9798 3.9841 2.8564 2.6212 2.2379 1.3878 1.3878 1.3931 1.1352 1.1352 1.0528 0.8599 0.8599 0.8533 0.0190 0.6594 0.6594 0.7169 0.7169 0.5550 0.5550 0.6030 0.4550 0.4550 0.4065 0.1681 0.1708 0.1790 0.1850 0.3641 0.2104 0.3396 0.3396 0.3112 0.3163 0.2979 0.2340 0.2850 0.2758 0.2727 0.2436 0.2494 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.74109299 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.94020333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66267261 PAW double counting = 61383.21531696 -59761.56964208 entropy T*S EENTRO = -0.00155163 eigenvalues EBANDS = -2516.81631830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28407540 eV energy without entropy = -416.28252376 energy(sigma->0) = -416.28355818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3766 total energy-change (2. order) :-0.1067022E-03 (-0.7973927E-07) number of electron 674.0000010 magnetization 0.0003690 augmentation part 200.1894749 magnetization 0.0008311 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.138948 electrons x Angstroem Tr[quadrupol] -14388.497710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000565 eV added-field ion interaction -9.070090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32890E-03 rms(broyden)= 0.32734E-03 rms(prec ) = 0.44009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 12.2126 4.7345 4.0918 3.3320 2.1155 2.0506 1.2067 1.2067 1.4135 1.4135 1.1345 0.7939 0.7939 0.8633 0.8633 0.0274 0.6448 0.6448 0.5769 0.5149 0.5149 0.4658 0.4658 0.1681 0.1707 0.1831 0.3948 0.2005 0.3603 0.3603 0.2398 0.2462 0.2462 0.2581 0.3126 0.3205 0.2944 0.2877 0.2759 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.58165968 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403702.00192573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66285301 PAW double counting = 61383.23590995 -59761.59029765 entropy T*S EENTRO = -0.00155265 eigenvalues EBANDS = -2517.59538610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28418210 eV energy without entropy = -416.28262944 energy(sigma->0) = -416.28366455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3393 total energy-change (2. order) :-0.8305730E-04 (-0.5001559E-07) number of electron 674.0000010 magnetization 0.0009461 augmentation part 200.1894527 magnetization 0.0010433 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.138773 electrons x Angstroem Tr[quadrupol] -14388.536619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction -8.230563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18992E-03 rms(broyden)= 0.18720E-03 rms(prec ) = 0.22962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 12.2309 4.7668 4.0869 3.4319 2.0737 2.0441 1.6192 1.1852 1.1852 1.3253 1.1868 0.7735 0.7735 0.8990 0.8194 0.8194 0.0291 0.6315 0.5534 0.5534 0.5114 0.5002 0.4364 0.4364 0.3947 0.3947 0.1706 0.1681 0.1833 0.1962 0.3520 0.3203 0.3115 0.2385 0.2556 0.2463 0.2463 0.2934 0.2874 0.2737 0.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.42118862 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403702.00855322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66280978 PAW double counting = 61383.24075873 -59761.59512643 entropy T*S EENTRO = -0.00155254 eigenvalues EBANDS = -2518.42834750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28426515 eV energy without entropy = -416.28271261 energy(sigma->0) = -416.28374764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.2516887E-04 (-0.1491970E-07) number of electron 674.0000010 magnetization 0.0004672 augmentation part 200.1894449 magnetization 0.0004053 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138678 electrons x Angstroem Tr[quadrupol] -14388.556502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction -7.811143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15104E-03 rms(broyden)= 0.14761E-03 rms(prec ) = 0.17700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 12.2577 4.7885 4.1458 3.5485 2.1105 2.1105 2.0491 1.1495 1.1495 1.3000 1.3000 0.8064 0.8064 0.9151 0.9151 0.8577 0.0294 0.6409 0.6409 0.6122 0.5246 0.5246 0.4463 0.4463 0.4075 0.3860 0.3772 0.1680 0.1704 0.1833 0.1899 0.3275 0.3161 0.3044 0.2385 0.2462 0.2462 0.2530 0.2654 0.2756 0.2832 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.84060864 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403702.00898624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66281145 PAW double counting = 61383.24514632 -59761.59954288 entropy T*S EENTRO = -0.00155228 eigenvalues EBANDS = -2518.84733271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28429032 eV energy without entropy = -416.28273804 energy(sigma->0) = -416.28377290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2845 total energy-change (2. order) :-0.4018009E-04 (-0.2458605E-07) number of electron 674.0000010 magnetization -0.0008328 augmentation part 200.1894418 magnetization -0.0008159 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.138559 electrons x Angstroem Tr[quadrupol] -14388.576040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction -7.391036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10369E-03 rms(broyden)= 0.98632E-04 rms(prec ) = 0.10777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 12.2437 4.4169 4.4169 3.5061 2.1435 2.1435 2.0483 1.2861 1.2861 1.3638 1.3638 1.0479 0.7953 0.7953 0.9291 0.8362 0.0372 0.6710 0.6710 0.5670 0.5477 0.5477 0.4809 0.4353 0.4353 0.3914 0.3819 0.1680 0.1704 0.1832 0.1840 0.3484 0.3188 0.3082 0.3018 0.2354 0.2879 0.2465 0.2465 0.2548 0.2548 0.2769 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.26071695 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403702.00449679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66277223 PAW double counting = 61383.24550775 -59761.60000235 entropy T*S EENTRO = -0.00155231 eigenvalues EBANDS = -2519.27183338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28433050 eV energy without entropy = -416.28277820 energy(sigma->0) = -416.28381307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2764 total energy-change (2. order) :-0.2879318E-04 (-0.2023497E-07) number of electron 674.0000010 magnetization -0.0000819 augmentation part 200.1894537 magnetization 0.0002138 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.138447 electrons x Angstroem Tr[quadrupol] -14388.596128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction -6.971996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16575E-03 rms(broyden)= 0.16263E-03 rms(prec ) = 0.21184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 12.2450 4.7405 4.7405 3.5398 2.6967 2.0763 2.0534 1.4951 1.4951 1.2113 1.2113 1.1080 0.8020 0.8020 0.8797 0.8797 0.7646 0.0337 0.6854 0.6115 0.6115 0.5492 0.4690 0.4690 0.4231 0.4231 0.4011 0.3802 0.1680 0.1704 0.1832 0.1838 0.3294 0.2260 0.3178 0.3051 0.2939 0.2863 0.2764 0.2714 0.2465 0.2465 0.2492 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.67975742 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403702.00154482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66270436 PAW double counting = 61383.23797373 -59761.59256781 entropy T*S EENTRO = -0.00155172 eigenvalues EBANDS = -2519.69368785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28435930 eV energy without entropy = -416.28280758 energy(sigma->0) = -416.28384206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2914 total energy-change (2. order) :-0.2258545E-04 (-0.2530362E-07) number of electron 674.0000010 magnetization 0.0002703 augmentation part 200.1894481 magnetization 0.0003453 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.138282 electrons x Angstroem Tr[quadrupol] -14388.783282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000559 eV added-field ion interaction -3.250477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12726E-03 rms(broyden)= 0.12317E-03 rms(prec ) = 0.17461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 12.3678 6.3167 6.3167 3.4234 2.4951 2.0384 1.9885 1.3481 1.3481 1.1910 1.0168 1.0168 0.8032 0.6760 0.6760 0.6909 0.0700 0.6367 0.5690 0.5690 0.5226 0.4721 0.4022 0.4022 0.3900 0.3900 0.1704 0.1679 0.1883 0.3433 0.2233 0.3256 0.2455 0.2471 0.2520 0.2648 0.3010 0.2963 0.2764 0.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40127863 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403702.00749682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66270188 PAW double counting = 61383.23300886 -59761.58760095 entropy T*S EENTRO = -0.00155257 eigenvalues EBANDS = -2523.40927831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28438188 eV energy without entropy = -416.28282931 energy(sigma->0) = -416.28386436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2755 total energy-change (2. order) :-0.1068433E-04 (-0.1991259E-07) number of electron 674.0000010 magnetization -0.0000393 augmentation part 200.1894438 magnetization -0.0000694 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.138387 electrons x Angstroem Tr[quadrupol] -14388.845237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000560 eV added-field ion interaction -2.014254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18882E-03 rms(broyden)= 0.18608E-03 rms(prec ) = 0.27007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 12.3867 6.6646 6.6646 3.5383 2.5026 2.0399 1.9903 1.5082 1.2528 1.2528 1.0070 1.0070 0.8491 0.7895 0.7090 0.7090 0.0461 0.6634 0.6343 0.5632 0.5632 0.4905 0.3912 0.3912 0.3921 0.3921 0.1704 0.1679 0.1861 0.2111 0.3502 0.3314 0.3212 0.2494 0.2456 0.2465 0.2650 0.3011 0.2964 0.2764 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63750011 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.99681510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66264994 PAW double counting = 61383.23105916 -59761.58557593 entropy T*S EENTRO = -0.00155319 eigenvalues EBANDS = -2524.65621495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28439257 eV energy without entropy = -416.28283938 energy(sigma->0) = -416.28387484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2372 total energy-change (2. order) :-0.6655901E-05 (-0.6977074E-08) number of electron 674.0000010 magnetization -0.0000393 augmentation part 200.1894438 magnetization -0.0000694 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.138403 electrons x Angstroem Tr[quadrupol] -14388.866057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000560 eV added-field ion interaction -1.601552 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05020193 Ewald energy TEWEN = 353780.47392408 -Hartree energ DENC = -403701.99984061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66265909 PAW double counting = 61383.23197355 -59761.58649278 entropy T*S EENTRO = -0.00155298 eigenvalues EBANDS = -2525.06590482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28439922 eV energy without entropy = -416.28284624 energy(sigma->0) = -416.28388156 -------------------------------------------------------------------------------------------------------- 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 -73.8452 2 -73.8374 3 -73.8381 4 -73.8484 5 -73.8459 6 -73.8486 7 -73.8421 8 -73.8494 9 -73.8550 10 -73.8357 11 -73.8470 12 -73.8343 13 -73.8512 14 -73.8446 15 -73.8496 16 -73.8396 17 -74.3584 18 -74.3723 19 -74.3559 20 -74.3596 21 -74.3576 22 -74.3706 23 -74.3544 24 -74.3755 25 -74.3607 26 -74.3594 27 -74.3627 28 -74.3585 29 -74.3704 30 -74.3666 31 -74.3667 32 -74.3694 33 -74.3846 34 -74.3595 35 -74.3847 36 -74.3648 37 -74.3579 38 -74.3498 39 -74.3612 40 -74.3618 41 -74.3611 42 -74.3588 43 -74.3626 44 -74.3585 45 -74.3454 46 -74.3607 47 -74.3861 48 -74.3522 49 -73.8593 50 -73.8327 51 -73.8751 52 -73.8443 53 -73.9059 54 -73.8160 55 -73.8552 56 -73.8470 57 -73.8460 58 -73.8430 59 -73.8450 60 -73.8411 61 -73.8552 62 -73.8837 63 -73.8286 64 -73.8522 65 -39.1898 66 -39.8907 67 -39.7063 68 -40.1480 69 -76.4753 70 -76.3491 71 -76.5055 72 -76.4946 73 -95.1895 E-fermi : -0.1937 XC(G=0): -5.1313 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---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71745 E6 (eV) : -19.9424 E8 (eV) : -17.7751 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389262.65243388673.03549************ -362.89221 -192.93847 -36.88488 Hartree399534.56108399080.70697************ -264.05416 -168.51757 14.33583 E(xc) -2990.90407 -2991.18525 -3009.46665 -0.42843 -0.28429 -0.21857 Local ************************806908.36637 612.11844 358.07251 14.45323 n-local 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-.134E+02 -.242E-04 -.529E-04 0.134E-02 ----------------------------------------------------------------------------------------------- -.731E+02 -.538E+02 0.595E+01 0.853E-13 0.199E-12 0.241E-10 0.731E+02 0.538E+02 -.563E+01 0.111E-04 -.352E-03 -.318E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00206 6.36547 0.01836 0.001733 -0.001308 -0.007950 9.61881 8.76641 0.01609 0.002070 -0.001670 -0.004443 8.23238 6.36660 0.01709 0.001436 -0.000380 -0.009133 6.84461 8.76667 0.02541 0.000867 -0.001872 -0.005659 12.38743 3.96438 0.01974 0.001756 -0.000215 -0.005530 11.00382 1.56234 0.03035 0.001296 -0.000122 -0.003275 9.61788 3.96419 0.02043 0.001461 -0.000391 -0.008335 2.68872 1.56535 0.01965 0.001398 0.000873 -0.007954 15.16060 8.76615 0.03109 0.002175 -0.001106 -0.004000 13.77252 6.36716 0.01609 0.003079 -0.000937 -0.004563 12.38764 8.76583 0.02340 0.002455 -0.000828 -0.004003 5.45941 6.36630 0.01488 0.002239 0.000286 -0.007042 8.23116 1.56261 0.02577 0.001991 -0.000532 -0.005647 6.84679 3.96368 0.01847 0.001261 -0.000289 -0.011877 5.45996 1.56284 0.02363 0.000965 -0.000837 -0.009464 4.07343 3.96409 0.01368 0.000979 -0.000772 -0.010616 12.38797 7.16078 2.31602 0.002281 -0.000432 -0.007954 11.00322 4.75747 2.31501 0.000610 -0.001138 -0.012379 9.61826 7.16401 2.31177 -0.000804 -0.002539 -0.006603 13.77445 4.76009 2.30646 -0.000364 -0.000461 -0.008009 11.00335 9.56113 2.32223 0.001290 0.001309 -0.007607 4.07616 2.36114 2.31577 -0.002613 -0.000940 -0.011779 8.23384 9.56572 2.31288 -0.001431 0.000616 -0.011315 12.39239 2.35778 2.32076 -0.005853 0.002506 -0.005456 8.23104 4.76032 2.31001 -0.001505 -0.000897 -0.009650 6.84356 7.16070 2.31306 0.001421 -0.000431 -0.005329 5.45818 4.75935 2.30450 -0.002212 -0.000942 -0.016882 15.16060 7.15887 2.31647 0.000575 0.000974 -0.004058 9.61869 2.35616 2.32079 -0.000611 0.002496 -0.008198 13.77372 9.56040 2.32567 0.001846 -0.000099 -0.006558 6.84540 2.35880 2.31862 0.001377 0.000214 -0.012001 16.54712 9.55456 2.33389 -0.001147 -0.000530 -0.006327 5.45969 3.15145 4.56689 -0.001551 -0.001635 -0.014016 4.06870 5.55287 4.55361 -0.001054 -0.000378 -0.001422 2.68258 3.15212 4.57066 -0.007576 -0.001286 -0.014350 12.38367 5.55085 4.56582 -0.000819 0.001344 -0.008765 6.84647 0.75616 4.58412 -0.001098 0.000380 -0.010090 11.00231 7.95656 4.57768 -0.001508 -0.002089 -0.009561 4.07239 0.75773 4.57890 -0.001921 -0.002876 -0.012116 13.77344 7.96131 4.57585 -0.000500 -0.000691 -0.006060 9.62043 5.55281 4.56283 -0.015101 0.005701 0.012210 8.23880 3.15137 4.56807 0.001475 0.002730 -0.009062 6.84354 5.55499 4.55518 0.004216 0.008023 0.009759 11.00353 3.14756 4.57725 -0.008063 0.005542 -0.000319 8.23090 7.96961 4.55996 0.000547 -0.024250 0.020842 1.29923 0.75419 4.58348 -0.001238 -0.001616 -0.011189 5.45886 7.94883 4.59100 -0.000251 -0.001497 -0.002989 9.61796 0.75229 4.58852 0.000975 -0.000819 -0.007635 6.84596 3.93538 6.83533 -0.012050 0.001120 -0.027357 5.45611 1.54326 6.88081 0.000339 -0.000981 -0.011317 4.05314 3.93557 6.83565 -0.003480 -0.009661 -0.020841 8.23063 1.54795 6.88631 0.000300 -0.002726 -0.024433 5.45219 6.34491 6.85344 0.006660 -0.000589 -0.010241 15.15291 8.75367 6.88945 -0.001615 -0.002552 -0.006322 13.75191 6.35780 6.84028 -0.000184 -0.003612 -0.004041 12.38339 8.75527 6.88305 -0.000624 -0.001634 -0.007890 2.67941 1.54397 6.88042 -0.001384 -0.000468 -0.013050 12.37766 3.94911 6.87348 -0.001755 -0.000270 -0.008104 10.99794 1.54902 6.88732 -0.006438 0.004094 -0.009492 9.61989 3.94767 6.87448 0.018538 -0.000478 -0.067631 9.61563 8.75608 6.87590 -0.009865 -0.013460 -0.012672 8.24399 6.36620 6.82839 -0.011274 0.024772 -0.033921 6.84578 8.75515 6.88100 0.004029 -0.016270 -0.012259 11.00032 6.35294 6.87369 -0.012024 -0.004756 -0.002668 8.28143 3.72294 9.70153 0.285390 -1.069410 0.655497 8.28544 5.43916 8.81598 0.604649 0.645225 0.175280 5.54257 4.89486 9.60237 0.137933 0.053958 0.025092 4.69213 6.19362 9.59647 -0.085787 0.112185 0.139388 7.68042 5.03165 9.49367 -0.928614 -0.133990 0.379249 4.73289 5.29596 9.22409 -0.089989 0.055625 0.011757 8.50513 3.28377 10.69338 -0.240210 0.182556 -0.359850 6.40224 4.39141 11.56238 -0.396409 -0.223764 0.302254 7.81217 4.57297 11.32096 0.757307 0.428897 -0.742073 ----------------------------------------------------------------------------------- total drift: -0.000238 -0.000059 -0.002351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0018515096 eV energy without entropy= -454.0002985293 energy(sigma->0) = -454.00133385 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.198 7.837 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.215 7.802 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.203 7.793 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.209 7.801 61 0.376 0.216 7.202 7.793 62 0.382 0.225 7.216 7.823 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 1.028 0.737 0.351 2.115 66 1.145 0.683 0.339 2.166 67 1.160 0.645 0.351 2.156 68 1.181 0.631 0.354 2.166 69 0.152 0.631 0.000 0.782 70 0.147 0.639 0.000 0.787 71 0.152 0.628 0.000 0.781 72 0.154 0.626 0.000 0.780 73 0.528 0.674 0.094 1.296 -------------------------------------------------- tot 29.33 21.51 462.34 513.18 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): 5782.071 User time (sec): 4659.416 System time (sec): 1122.655 Elapsed time (sec): 5786.693 Maximum memory used (kb): 216580. Average memory used (kb): N/A Minor page faults: 148314 Major page faults: 0 Voluntary context switches: 3261