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 2024.10.01 22:00:40 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 7 2.77 11 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 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 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 6 2.77 2 2.77 5 2.77 4 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 6 2.77 13 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 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 29 2.77 20 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.77 25 2.77 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 2.80 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 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77 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- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 25 2.77 31 2.77 33 2.77 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 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 31 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 48 2.77 29 2.77 21 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 2.77 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 23 2.77 30 2.77 29 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 43 2.77 27 2.77 34 2.78 49 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 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 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 55 2.77 38 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 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 22 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 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 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 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 24 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 0.078 0.158- 32 2.76 45 2.76 44 2.77 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 2.76 34 2.77 32 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 28 2.78 26 2.78 63 2.79 54 2.80 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 2.78 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 60 2.77 42 2.78 33 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 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 2.78 54 2.78 49 2.78 63 2.79 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 63 2.78 53 2.78 48 2.80 47 2.80 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- 52 2.77 58 2.77 60 2.77 57 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 66 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80 42 2.81 41 2.82 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 2.27 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 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.81 36 2.81 65 0.573 0.366 0.333- 71 0.99 73 1.99 66 2.01 66 0.469 0.558 0.305- 69 1.04 65 2.01 62 2.27 60 2.77 67 0.244 0.510 0.331- 70 0.98 68 1.55 68 0.101 0.645 0.330- 70 0.97 67 1.55 69 0.411 0.548 0.332- 66 1.04 70 0.151 0.552 0.317- 68 0.97 67 0.98 71 0.596 0.342 0.366- 65 0.99 72 0.348 0.458 0.397- 73 0.462 0.483 0.386- 65 1.99 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660850580 0.662965780 0.000648400 0.411048420 0.913040520 0.000566120 0.410988940 0.663076300 0.000612560 0.160837550 0.913058890 0.000894780 0.910839160 0.412891060 0.000693860 0.911135690 0.162725700 0.001048650 0.661053570 0.412878790 0.000725410 0.160997020 0.163004890 0.000663200 0.910927270 0.913006050 0.001092560 0.910656010 0.663144550 0.000566780 0.660821030 0.912977510 0.000817860 0.160895330 0.663046870 0.000533470 0.661034040 0.162761350 0.000898700 0.411142040 0.412828990 0.000663630 0.411078360 0.162774250 0.000814290 0.160971690 0.412867500 0.000483980 0.744440390 0.745780110 0.079723790 0.744663430 0.495483570 0.079725080 0.494429570 0.746119980 0.079602450 0.994521830 0.495749530 0.079396620 0.494547790 0.995772360 0.079940210 0.244662270 0.245871870 0.079693480 0.244563510 0.996173560 0.079651670 0.994981860 0.245517730 0.079884330 0.494488680 0.495819070 0.079566260 0.244373300 0.745782680 0.079662730 0.244484090 0.495698820 0.079364530 0.994659210 0.745579970 0.079759900 0.744901210 0.245376320 0.079903040 0.744485060 0.995700850 0.080063070 0.494579520 0.245660660 0.079821230 0.994977190 0.995049060 0.080355830 0.328365330 0.328220330 0.157209650 0.077853650 0.578301650 0.156764610 0.077773600 0.328263440 0.157310680 0.827883910 0.578087810 0.157161970 0.578146040 0.078756000 0.157786560 0.578034150 0.828627970 0.157577590 0.327855530 0.078858150 0.157614630 0.827728710 0.829138230 0.157512910 0.578485830 0.578282220 0.157158850 0.579011180 0.328221420 0.157302220 0.328011680 0.578501510 0.156908120 0.828431600 0.327858500 0.157609090 0.327493970 0.829770670 0.157062800 0.077917620 0.078471910 0.157776360 0.078496870 0.827718900 0.158101860 0.828348220 0.078310790 0.157948770 0.412784070 0.409784640 0.235469590 0.411764140 0.160735040 0.236831720 0.160726300 0.409703050 0.235252340 0.661750230 0.161192230 0.237067410 0.161492550 0.660555210 0.236070730 0.910891610 0.911654100 0.237149060 0.909286260 0.662093660 0.235436090 0.660984090 0.911835730 0.236914110 0.161277990 0.160724580 0.236821040 0.910698600 0.411241370 0.236590190 0.911261790 0.161316250 0.237072470 0.661830520 0.411234360 0.236906110 0.411357510 0.911766570 0.236687670 0.412073180 0.662816650 0.235157230 0.161627270 0.911687520 0.236870340 0.661300240 0.661583800 0.236618890 0.573182540 0.366464530 0.332795870 0.468708110 0.557738830 0.305090660 0.244347960 0.509763980 0.330867380 0.100683580 0.645496340 0.330457700 0.411147130 0.548383980 0.331629740 0.150962280 0.552460210 0.317101790 0.596213200 0.341944670 0.365744370 0.348479540 0.457505350 0.396717460 0.462459950 0.483062130 0.385816310 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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 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) 0.66085058 0.66296578 0.00064840 0.41104842 0.91304052 0.00056612 0.41098894 0.66307630 0.00061256 0.16083755 0.91305889 0.00089478 0.91083916 0.41289106 0.00069386 0.91113569 0.16272570 0.00104865 0.66105357 0.41287879 0.00072541 0.16099702 0.16300489 0.00066320 0.91092727 0.91300605 0.00109256 0.91065601 0.66314455 0.00056678 0.66082103 0.91297751 0.00081786 0.16089533 0.66304687 0.00053347 0.66103404 0.16276135 0.00089870 0.41114204 0.41282899 0.00066363 0.41107836 0.16277425 0.00081429 0.16097169 0.41286750 0.00048398 0.74444039 0.74578011 0.07972379 0.74466343 0.49548357 0.07972508 0.49442957 0.74611998 0.07960245 0.99452183 0.49574953 0.07939662 0.49454779 0.99577236 0.07994021 0.24466227 0.24587187 0.07969348 0.24456351 0.99617356 0.07965167 0.99498186 0.24551773 0.07988433 0.49448868 0.49581907 0.07956626 0.24437330 0.74578268 0.07966273 0.24448409 0.49569882 0.07936453 0.99465921 0.74557997 0.07975990 0.74490121 0.24537632 0.07990304 0.74448506 0.99570085 0.08006307 0.49457952 0.24566066 0.07982123 0.99497719 0.99504906 0.08035583 0.32836533 0.32822033 0.15720965 0.07785365 0.57830165 0.15676461 0.07777360 0.32826344 0.15731068 0.82788391 0.57808781 0.15716197 0.57814604 0.07875600 0.15778656 0.57803415 0.82862797 0.15757759 0.32785553 0.07885815 0.15761463 0.82772871 0.82913823 0.15751291 0.57848583 0.57828222 0.15715885 0.57901118 0.32822142 0.15730222 0.32801168 0.57850151 0.15690812 0.82843160 0.32785850 0.15760909 0.32749397 0.82977067 0.15706280 0.07791762 0.07847191 0.15777636 0.07849687 0.82771890 0.15810186 0.82834822 0.07831079 0.15794877 0.41278407 0.40978464 0.23546959 0.41176414 0.16073504 0.23683172 0.16072630 0.40970305 0.23525234 0.66175023 0.16119223 0.23706741 0.16149255 0.66055521 0.23607073 0.91089161 0.91165410 0.23714906 0.90928626 0.66209366 0.23543609 0.66098409 0.91183573 0.23691411 0.16127799 0.16072458 0.23682104 0.91069860 0.41124137 0.23659019 0.91126179 0.16131625 0.23707247 0.66183052 0.41123436 0.23690611 0.41135751 0.91176657 0.23668767 0.41207318 0.66281665 0.23515723 0.16162727 0.91168752 0.23687034 0.66130024 0.66158380 0.23661889 0.57318254 0.36646453 0.33279587 0.46870811 0.55773883 0.30509066 0.24434796 0.50976398 0.33086738 0.10068358 0.64549634 0.33045770 0.41114713 0.54838398 0.33162974 0.15096228 0.55246021 0.31710179 0.59621320 0.34194467 0.36574437 0.34847954 0.45750535 0.39671746 0.46245995 0.48306213 0.38581631 position of ions in cartesian coordinates (Angst): 11.00190055 6.36548998 0.01883758 9.61864585 8.76659167 0.01644715 8.23232248 6.36655114 0.01779635 6.84468508 8.76676805 0.02599552 12.38722219 3.96438849 0.02015831 11.00373086 1.56241671 0.03046581 9.61780660 3.96427068 0.02107491 2.68856698 1.56509736 0.01926756 15.16056101 8.76626070 0.03174150 13.77245909 6.36720645 0.01646633 12.38750022 8.76598668 0.02376081 5.45939678 6.36626857 0.01549859 8.23107679 1.56275901 0.02610940 6.84678668 3.96379252 0.01928005 5.45991496 1.56288287 0.02365709 4.07338679 3.96416228 0.01406079 12.38772934 7.16063478 2.31616842 11.00269605 4.75740347 2.31620589 9.61776872 7.16389805 2.31264320 13.77432519 4.75995709 2.30666334 11.00301466 9.56094443 2.32245594 4.07552402 2.36074768 2.31528784 8.23368826 9.56479657 2.31407316 12.39227826 2.35734739 2.32083249 8.23089373 4.76062478 2.31159179 6.84355034 7.16065945 2.31439448 5.45845152 4.75947020 2.30573105 15.16077062 7.15871312 2.31721750 9.61887549 2.35598964 2.32137606 13.77364748 9.56025783 2.32602532 6.84516046 2.35871974 2.31899928 16.54721522 9.55399964 2.33453070 5.46002587 3.15141940 4.56731957 4.06894127 5.55258427 4.55439008 2.68197969 3.15183333 4.57025473 12.38326549 5.55053107 4.56593435 6.84642654 0.75617859 4.58408020 11.00206308 7.95610151 4.57800911 4.07204723 0.75715939 4.57908522 13.77323001 7.96100079 4.57613000 9.61929190 5.55239771 4.56584371 8.23891710 3.15142987 4.57000895 6.84352596 5.55450323 4.55855940 11.00220424 3.14794528 4.57892426 8.23068394 7.96707318 4.56305322 1.29886981 0.75345089 4.58378386 5.45870440 7.94737304 4.59324042 9.61792480 0.75190389 4.58879279 6.84811550 3.93456208 6.84095961 5.45621387 1.54330332 6.88053278 4.05312421 3.93377869 6.83464798 8.23031878 1.54769304 6.88738014 5.45220571 6.34234481 6.85842418 15.15267119 8.75327991 6.88975227 13.75144725 6.35711629 6.83998636 12.38297865 8.75502383 6.88292640 2.67904128 1.54320288 6.88022250 12.37651884 3.94854893 6.87351575 10.99731570 1.54888383 6.88752714 9.61730475 3.94848162 6.88269398 9.61501062 8.75435979 6.87634778 8.24290399 6.36405811 6.83188480 6.84583850 8.75360079 6.88165478 10.99922495 6.35222085 6.87434955 8.38629429 3.51862248 9.66852283 8.28831619 5.35514961 8.86361964 5.53491176 4.89451734 9.61249554 4.69454473 6.19775652 9.60059335 7.59828529 5.26532867 9.63464394 4.73623855 5.30446674 9.21257194 8.50570829 3.28319415 10.62575623 6.39971500 4.39275421 11.52559921 7.80507699 4.63813856 11.20889451 -------------------------------------------------------------------------------------------------------- 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 : 9000 total energy-change (2. order) : 0.4225904E+04 (-0.2538852E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14359.212086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005073 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739604 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -404328.32470390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92415789 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00179112 eigenvalues EBANDS = 2473.21401178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.90399786 eV energy without entropy = 4225.90578898 energy(sigma->0) = 4225.90459490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330322E+04 (-0.3928209E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14359.212086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005073 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739604 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -404328.32470390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92415789 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00108015 eigenvalues EBANDS = -1857.11040480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.41754745 eV energy without entropy = -104.41862760 energy(sigma->0) = -104.41790750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3219203E+03 (-0.3016244E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14359.212086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005073 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739604 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -404328.32470390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92415789 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00677577 eigenvalues EBANDS = -2179.03642046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.33786749 eV energy without entropy = -426.34464326 energy(sigma->0) = -426.34012608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8505369E+01 (-0.8403166E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14359.212086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005073 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739604 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -404328.32470390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92415789 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00999142 eigenvalues EBANDS = -2187.54500503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84323641 eV energy without entropy = -434.85322783 energy(sigma->0) = -434.84656689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2958309E+00 (-0.2949224E+00) number of electron 674.0000009 magnetization 69.7821990 augmentation part 188.7003116 magnetization 54.6646876 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14359.212086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99031E+01 rms(broyden)= 0.99027E+01 rms(prec ) = 0.99715E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739604 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -404328.32470390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92415789 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01004199 eigenvalues EBANDS = -2187.84088654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.13906734 eV energy without entropy = -435.14910934 energy(sigma->0) = -435.14241468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.5734977E+02 (-0.1145036E+02) number of electron 674.0000010 magnetization 66.5581051 augmentation part 198.5268150 magnetization 47.9496370 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.144769 electrons x Angstroem Tr[quadrupol] -14349.876917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction 1.242548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67983E+01 rms(broyden)= 0.67981E+01 rms(prec ) = 0.70136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0505 1.0505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89425803 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403596.74395108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.41284148 PAW double counting = 52029.49832781 -50320.66843431 entropy T*S EENTRO = 0.00159099 eigenvalues EBANDS = -2781.76693419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.78929781 eV energy without entropy = -377.79088880 energy(sigma->0) = -377.78982814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10087 total energy-change (2. order) :-0.1470518E+03 (-0.1831398E+02) number of electron 674.0000010 magnetization 63.7254688 augmentation part 193.4741561 magnetization 52.4045093 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.271773 electrons x Angstroem Tr[quadrupol] -14370.624947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.150987 eV added-field ion interaction -39.832972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94955E+01 rms(broyden)= 0.94953E+01 rms(prec ) = 0.11039E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 1.3740 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.66836531 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -404374.77773667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.48769536 PAW double counting = 57007.06040652 -55343.14619308 entropy T*S EENTRO = -0.01284972 eigenvalues EBANDS = -2050.70381795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -524.84112675 eV energy without entropy = -524.82827704 energy(sigma->0) = -524.83684351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.7230901E+02 (-0.8356101E+01) number of electron 674.0000010 magnetization 62.3240377 augmentation part 199.4790856 magnetization 48.8639399 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.345474 electrons x Angstroem Tr[quadrupol] -14364.056668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.160942 eV added-field ion interaction 69.117416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68184E+01 rms(broyden)= 0.68178E+01 rms(prec ) = 0.86122E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7901 1.6446 0.4856 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.60879751 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403853.66264698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.09182154 PAW double counting = 60008.01501875 -58377.70097200 entropy T*S EENTRO = -0.01019011 eigenvalues EBANDS = -2579.45695372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.53212154 eV energy without entropy = -452.52193142 energy(sigma->0) = -452.52872483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.7992624E+01 (-0.4231099E+01) number of electron 674.0000009 magnetization 60.2037150 augmentation part 200.3455148 magnetization 48.8984961 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.065666 electrons x Angstroem Tr[quadrupol] -14352.683288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.124833 eV added-field ion interaction -54.708700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66225E+01 rms(broyden)= 0.66220E+01 rms(prec ) = 0.92422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7924 2.0269 0.7141 0.3013 0.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.81879048 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403662.69907141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.56150060 PAW double counting = 60899.62899585 -59278.52215952 entropy T*S EENTRO = -0.01151411 eigenvalues EBANDS = -2629.89904261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53949726 eV energy without entropy = -444.52798314 energy(sigma->0) = -444.53565922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) : 0.4822193E+02 (-0.4335571E+01) number of electron 674.0000010 magnetization 58.0463381 augmentation part 201.2191373 magnetization 40.2448645 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.083885 electrons x Angstroem Tr[quadrupol] -14365.895948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034370 eV added-field ion interaction 35.174298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43774E+01 rms(broyden)= 0.43771E+01 rms(prec ) = 0.52219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7493 2.2387 0.7753 0.3642 0.2615 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.79225171 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403894.36295769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.84338078 PAW double counting = 61789.85653328 -60176.23507312 entropy T*S EENTRO = 0.00710867 eigenvalues EBANDS = -2432.80180971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.31756260 eV energy without entropy = -396.32467127 energy(sigma->0) = -396.31993216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9611 total energy-change (2. order) : 0.1881728E+02 (-0.7827248E+00) number of electron 674.0000010 magnetization 57.0305705 augmentation part 200.9714506 magnetization 41.7359938 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.163167 electrons x Angstroem Tr[quadrupol] -14365.483708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction 4.321446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27103E+01 rms(broyden)= 0.27102E+01 rms(prec ) = 0.30647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.9655 0.8064 0.8064 0.2863 0.2863 0.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97299032 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403956.32103181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.27616896 PAW double counting = 62362.57927168 -60752.22930785 entropy T*S EENTRO = 0.01030299 eigenvalues EBANDS = -2318.37168196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.50028420 eV energy without entropy = -377.51058719 energy(sigma->0) = -377.50371853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.2419653E+01 (-0.5185614E+00) number of electron 674.0000010 magnetization 56.0334749 augmentation part 201.0277953 magnetization 40.7536710 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.116219 electrons x Angstroem Tr[quadrupol] -14363.016881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 0.997501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21276E+01 rms(broyden)= 0.21275E+01 rms(prec ) = 0.24578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6674 1.8882 0.8757 0.8757 0.3917 0.2656 0.2656 0.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64942924 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403914.75606395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65599320 PAW double counting = 61771.59016807 -60152.95070183 entropy T*S EENTRO = -0.01011762 eigenvalues EBANDS = -2363.84234221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08063163 eV energy without entropy = -375.07051400 energy(sigma->0) = -375.07725909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.1171984E+00 (-0.2250421E+00) number of electron 674.0000010 magnetization 54.7369978 augmentation part 200.8704709 magnetization 38.6582325 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.030041 electrons x Angstroem Tr[quadrupol] -14362.459986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -0.347470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13487E+01 rms(broyden)= 0.13486E+01 rms(prec ) = 0.14200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 1.9620 0.9153 0.9153 0.6264 0.2778 0.2778 0.1094 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30482717 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403905.35845502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.66711161 PAW double counting = 61698.73494396 -60078.36316121 entropy T*S EENTRO = -0.00173384 eigenvalues EBANDS = -2371.52996933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.96343319 eV energy without entropy = -374.96169934 energy(sigma->0) = -374.96285524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) :-0.2593713E+01 (-0.1086162E+00) number of electron 674.0000010 magnetization 53.1798571 augmentation part 200.8523230 magnetization 37.0253564 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.213541 electrons x Angstroem Tr[quadrupol] -14362.355541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001334 eV added-field ion interaction -3.107071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11582E+01 rms(broyden)= 0.11581E+01 rms(prec ) = 0.12542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6426 1.9989 0.9727 0.9727 0.6146 0.1094 0.3117 0.3117 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54391839 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403912.35145973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29339242 PAW double counting = 61830.58242782 -60211.06527095 entropy T*S EENTRO = -0.01535105 eigenvalues EBANDS = -2361.12780705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.55714667 eV energy without entropy = -377.54179562 energy(sigma->0) = -377.55202966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.4462626E+01 (-0.1049995E+00) number of electron 674.0000010 magnetization 50.5786271 augmentation part 200.7617000 magnetization 34.2785260 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.227889 electrons x Angstroem Tr[quadrupol] -14362.612148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001519 eV added-field ion interaction -3.315844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11249E+01 rms(broyden)= 0.11248E+01 rms(prec ) = 0.12661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 2.0173 1.1246 1.1246 0.6415 0.6415 0.3893 0.2746 0.2746 0.1094 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33496027 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403928.98240612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.56828780 PAW double counting = 61880.75889148 -60261.06890088 entropy T*S EENTRO = 0.00109422 eigenvalues EBANDS = -2346.21470266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.01977241 eV energy without entropy = -382.02086663 energy(sigma->0) = -382.02013715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.6075274E+01 (-0.2524588E+00) number of electron 674.0000010 magnetization 47.6844008 augmentation part 200.4375770 magnetization 32.1590330 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.033591 electrons x Angstroem Tr[quadrupol] -14363.337093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -0.488758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98319E+00 rms(broyden)= 0.98316E+00 rms(prec ) = 0.10326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 2.0387 1.3869 1.3869 0.9480 0.5740 0.5740 0.1094 0.2802 0.2802 0.2321 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16353247 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403962.12158462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.04378121 PAW double counting = 61832.08899705 -60210.77257865 entropy T*S EENTRO = 0.00167905 eigenvalues EBANDS = -2320.08187644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.09504646 eV energy without entropy = -388.09672551 energy(sigma->0) = -388.09560614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11137 total energy-change (2. order) :-0.4990367E+01 (-0.1418626E+00) number of electron 674.0000010 magnetization 46.0559243 augmentation part 200.2332482 magnetization 31.2028119 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.093169 electrons x Angstroem Tr[quadrupol] -14363.803087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 1.911589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83987E+00 rms(broyden)= 0.83985E+00 rms(prec ) = 0.89769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 2.0472 1.4229 1.4229 1.0200 0.5344 0.5344 0.4578 0.1094 0.2775 0.2775 0.2392 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56365801 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403984.00335597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.98015370 PAW double counting = 61772.11715469 -60149.45115032 entropy T*S EENTRO = -0.00208096 eigenvalues EBANDS = -2303.87279589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.08541327 eV energy without entropy = -393.08333231 energy(sigma->0) = -393.08471962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.1177618E+01 (-0.3746247E-01) number of electron 674.0000010 magnetization 43.3887494 augmentation part 200.1823248 magnetization 28.8455101 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.057027 electrons x Angstroem Tr[quadrupol] -14363.751651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 0.999909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71525E+00 rms(broyden)= 0.71524E+00 rms(prec ) = 0.74559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.0148 2.0148 1.0273 1.0273 0.7447 0.7447 0.5727 0.1094 0.2780 0.2780 0.2826 0.2281 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65213753 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403986.55674442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.43692726 PAW double counting = 61739.54354797 -60116.36066769 entropy T*S EENTRO = -0.00287602 eigenvalues EBANDS = -2301.55835979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.26303169 eV energy without entropy = -394.26015567 energy(sigma->0) = -394.26207302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.2917277E+01 (-0.7301542E-01) number of electron 674.0000010 magnetization 41.4190023 augmentation part 200.1652415 magnetization 27.7162468 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.004379 electrons x Angstroem Tr[quadrupol] -14363.601477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.063716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65061E+00 rms(broyden)= 0.65060E+00 rms(prec ) = 0.68837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 2.1844 2.1844 0.9477 0.9477 0.8449 0.8449 0.5439 0.3824 0.1094 0.2800 0.2800 0.2535 0.2034 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71603895 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403984.73218319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.63072787 PAW double counting = 61652.93796749 -60028.65646527 entropy T*S EENTRO = -0.00614916 eigenvalues EBANDS = -2304.65324928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.18030911 eV energy without entropy = -397.17415995 energy(sigma->0) = -397.17825939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11137 total energy-change (2. order) :-0.2120548E+01 (-0.4322572E-01) number of electron 674.0000010 magnetization 40.6496506 augmentation part 200.1497138 magnetization 27.7266093 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.017533 electrons x Angstroem Tr[quadrupol] -14363.697192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.673624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58943E+00 rms(broyden)= 0.58942E+00 rms(prec ) = 0.61332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 2.1801 2.1801 0.9711 0.9711 0.8759 0.8759 0.4596 0.4596 0.1094 0.2832 0.2832 0.2488 0.2488 0.2156 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97869061 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403985.30504688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.12320560 PAW double counting = 61606.54115781 -59981.69627373 entropy T*S EENTRO = -0.01650774 eigenvalues EBANDS = -2304.50908639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.30085725 eV energy without entropy = -399.28434950 energy(sigma->0) = -399.29535467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.7096958E+00 (-0.7940401E-02) number of electron 674.0000010 magnetization 38.0407249 augmentation part 200.1464050 magnetization 25.4749491 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.021901 electrons x Angstroem Tr[quadrupol] -14363.795592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.102797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56622E+00 rms(broyden)= 0.56622E+00 rms(prec ) = 0.58218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7608 2.2574 2.2574 1.1702 1.1702 1.0035 1.0035 0.5458 0.5458 0.5719 0.1094 0.2789 0.2789 0.3125 0.2479 0.2027 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54951257 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403986.07992550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.53415368 PAW double counting = 61607.10752863 -59982.31293913 entropy T*S EENTRO = -0.02060026 eigenvalues EBANDS = -2303.37128653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.01055306 eV energy without entropy = -399.98995280 energy(sigma->0) = -400.00368630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12126 total energy-change (2. order) :-0.2162686E+01 (-0.4854869E-01) number of electron 674.0000010 magnetization 32.9867672 augmentation part 200.1278136 magnetization 21.5546605 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.022473 electrons x Angstroem Tr[quadrupol] -14364.162555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.265716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54575E+00 rms(broyden)= 0.54574E+00 rms(prec ) = 0.55987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 3.4326 2.0116 1.4130 1.4130 0.9551 0.9551 0.6775 0.6131 0.6131 0.1094 0.3467 0.2794 0.2794 0.2649 0.2394 0.2020 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38659258 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403989.88382774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.79235818 PAW double counting = 61618.92922870 -59994.49980251 entropy T*S EENTRO = -0.02025756 eigenvalues EBANDS = -2299.46053370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.17323858 eV energy without entropy = -402.15298102 energy(sigma->0) = -402.16648606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13871 total energy-change (2. order) :-0.3723982E+01 (-0.1459961E+00) number of electron 674.0000010 magnetization 27.6111729 augmentation part 200.0710150 magnetization 18.0623417 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.028468 electrons x Angstroem Tr[quadrupol] -14364.493995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.433491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53925E+00 rms(broyden)= 0.53923E+00 rms(prec ) = 0.57201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 5.0735 2.0981 1.5130 1.5130 0.9131 0.9131 0.7541 0.6519 0.6519 0.4790 0.1094 0.2786 0.2786 0.3184 0.2534 0.2316 0.2030 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21880919 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403989.79372409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.86698609 PAW double counting = 61587.25093078 -59963.05904578 entropy T*S EENTRO = -0.01384110 eigenvalues EBANDS = -2299.95033962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.89722106 eV energy without entropy = -405.88337996 energy(sigma->0) = -405.89260736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14044 total energy-change (2. order) :-0.3635798E+01 (-0.1358684E+00) number of electron 674.0000010 magnetization 22.6243654 augmentation part 199.9935565 magnetization 15.2602530 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.046069 electrons x Angstroem Tr[quadrupol] -14364.590995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -1.907389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62562E+00 rms(broyden)= 0.62560E+00 rms(prec ) = 0.67974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 6.8361 2.1082 1.5801 1.5801 0.9450 0.9450 0.6676 0.6676 0.6932 0.5101 0.1094 0.3526 0.2792 0.2792 0.2692 0.2531 0.2156 0.2029 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74487242 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403978.42136373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87922574 PAW double counting = 61506.40198064 -59882.09464125 entropy T*S EENTRO = -0.02494767 eigenvalues EBANDS = -2311.60114895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53301930 eV energy without entropy = -409.50807164 energy(sigma->0) = -409.52470342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13352 total energy-change (2. order) :-0.1966225E+01 (-0.8462720E-01) number of electron 674.0000010 magnetization 21.2533507 augmentation part 199.9897732 magnetization 16.1095070 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.065457 electrons x Angstroem Tr[quadrupol] -14364.577693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction -2.514832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59286E+00 rms(broyden)= 0.59285E+00 rms(prec ) = 0.63350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 7.0757 2.1006 1.5981 1.5981 0.9632 0.9632 0.6852 0.6852 0.6502 0.4049 0.4049 0.1094 0.2800 0.2800 0.2714 0.2627 0.2180 0.2039 0.1984 0.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13736569 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403962.73180425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06832999 PAW double counting = 61444.37321196 -59820.27107613 entropy T*S EENTRO = -0.02822027 eigenvalues EBANDS = -2326.63005451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.49924405 eV energy without entropy = -411.47102378 energy(sigma->0) = -411.48983730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10586 total energy-change (2. order) :-0.7466434E+00 (-0.6061581E-02) number of electron 674.0000010 magnetization 22.4310304 augmentation part 199.9832423 magnetization 18.0306495 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.068866 electrons x Angstroem Tr[quadrupol] -14364.564278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -2.440299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59793E+00 rms(broyden)= 0.59793E+00 rms(prec ) = 0.63556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 6.9627 2.0994 1.5522 1.5522 0.9332 0.9332 0.5774 0.6490 0.6490 0.6672 0.5148 0.5148 0.1094 0.2794 0.2794 0.3092 0.2588 0.2362 0.2026 0.2114 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21188561 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403957.48607726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29846740 PAW double counting = 61436.20948111 -59812.30780002 entropy T*S EENTRO = -0.02367029 eigenvalues EBANDS = -2331.73117744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24588741 eV energy without entropy = -412.22221712 energy(sigma->0) = -412.23799732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) : 0.1591968E+00 (-0.2884676E-02) number of electron 674.0000010 magnetization 25.0802635 augmentation part 199.9923670 magnetization 19.9352006 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.062942 electrons x Angstroem Tr[quadrupol] -14364.636621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -2.042604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55781E+00 rms(broyden)= 0.55781E+00 rms(prec ) = 0.58950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 6.7219 1.8670 2.0661 1.5167 1.5167 0.9216 0.9216 0.6902 0.6902 0.6454 0.5999 0.5999 0.1094 0.3550 0.2789 0.2789 0.3127 0.2540 0.2408 0.2028 0.2115 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60960305 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403962.75701199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47367668 PAW double counting = 61445.78916689 -59821.74261778 entropy T*S EENTRO = -0.02963559 eigenvalues EBANDS = -2327.01287531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08669058 eV energy without entropy = -412.05705500 energy(sigma->0) = -412.07681206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) : 0.3140603E+00 (-0.7134862E-02) number of electron 674.0000010 magnetization 27.6670108 augmentation part 199.9910501 magnetization 20.9500066 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.061547 electrons x Angstroem Tr[quadrupol] -14364.744773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -1.997330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51476E+00 rms(broyden)= 0.51476E+00 rms(prec ) = 0.54517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 6.6038 3.1585 2.0361 1.5056 1.5056 0.9530 0.9530 0.6654 0.6654 0.6972 0.6972 0.6394 0.4134 0.1094 0.2790 0.2790 0.3211 0.2619 0.2619 0.2377 0.2113 0.2027 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65488275 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403970.86964113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89543986 PAW double counting = 61482.70782440 -59858.78169648 entropy T*S EENTRO = -0.02675276 eigenvalues EBANDS = -2318.93569037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77263025 eV energy without entropy = -411.74587749 energy(sigma->0) = -411.76371267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) : 0.3276702E-01 (-0.5482421E-02) number of electron 674.0000010 magnetization 33.0712642 augmentation part 200.0042393 magnetization 24.9989359 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.067559 electrons x Angstroem Tr[quadrupol] -14364.766906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -2.393983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49811E+00 rms(broyden)= 0.49811E+00 rms(prec ) = 0.52792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 6.4715 5.8496 1.9783 1.5091 1.5091 1.0908 1.0908 0.7678 0.7678 0.6583 0.6583 0.5914 0.5595 0.1094 0.3568 0.2791 0.2791 0.3058 0.2562 0.2397 0.2116 0.2027 0.1778 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25820657 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403973.47607019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07762929 PAW double counting = 61519.55920669 -59896.01593418 entropy T*S EENTRO = -0.01662480 eigenvalues EBANDS = -2315.70928008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73986324 eV energy without entropy = -411.72323844 energy(sigma->0) = -411.73432164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13427 total energy-change (2. order) : 0.2803083E+00 (-0.1980834E-01) number of electron 674.0000010 magnetization 33.3155888 augmentation part 200.0458211 magnetization 23.4369044 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.072367 electrons x Angstroem Tr[quadrupol] -14364.759343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -2.348448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62595E+00 rms(broyden)= 0.62594E+00 rms(prec ) = 0.64190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 6.5399 5.4853 1.9831 1.5024 1.5024 1.0896 1.0896 0.7691 0.7691 0.6588 0.6588 0.6018 0.5552 0.1094 0.3554 0.2791 0.2791 0.3057 0.2561 0.2398 0.2116 0.2027 0.1778 0.1862 0.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30372174 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403969.43643399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75127885 PAW double counting = 61583.45988817 -59960.96102137 entropy T*S EENTRO = -0.00706060 eigenvalues EBANDS = -2319.15293121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45955495 eV energy without entropy = -411.45249435 energy(sigma->0) = -411.45720142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.9812543E-01 (-0.4680707E-03) number of electron 674.0000010 magnetization 23.9892316 augmentation part 200.0467588 magnetization 14.0644483 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.076437 electrons x Angstroem Tr[quadrupol] -14364.748717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -2.708593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63656E+00 rms(broyden)= 0.63656E+00 rms(prec ) = 0.65272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 7.7412 2.3141 1.9608 1.5052 1.5017 1.5017 1.1500 1.1500 0.7671 0.7671 0.6691 0.6691 0.6707 0.5816 0.1094 0.3786 0.2790 0.2790 0.3132 0.2725 0.2526 0.2394 0.2114 0.2027 0.1780 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94355994 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403969.73241333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66943548 PAW double counting = 61586.19189948 -59963.70714122 entropy T*S EENTRO = -0.00676623 eigenvalues EBANDS = -2318.49925797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55768038 eV energy without entropy = -411.55091415 energy(sigma->0) = -411.55542497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16034 total energy-change (2. order) :-0.1487367E+01 (-0.4765895E-01) number of electron 674.0000010 magnetization 15.7036928 augmentation part 200.0796413 magnetization 8.8561353 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.063807 electrons x Angstroem Tr[quadrupol] -14364.174988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -2.261045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50284E+00 rms(broyden)= 0.50282E+00 rms(prec ) = 0.51716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 12.2191 2.1929 2.1929 1.9569 1.6130 1.6130 1.2742 1.2742 0.7909 0.7909 0.6526 0.6526 0.6255 0.6255 0.5015 0.1094 0.3511 0.2790 0.2790 0.3112 0.2704 0.2567 0.2392 0.2114 0.2027 0.1795 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39115896 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403935.68000855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66001456 PAW double counting = 61492.30002467 -59869.70934090 entropy T*S EENTRO = -0.02548629 eigenvalues EBANDS = -2352.56441345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04504752 eV energy without entropy = -413.01956123 energy(sigma->0) = -413.03655209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16122 total energy-change (2. order) :-0.3279561E+00 (-0.3516299E-01) number of electron 674.0000010 magnetization 9.3181091 augmentation part 200.0962562 magnetization 6.4273001 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.027035 electrons x Angstroem Tr[quadrupol] -14363.516209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.716009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61856E+00 rms(broyden)= 0.61854E+00 rms(prec ) = 0.62766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 15.1680 2.1977 2.1977 1.9940 1.6373 1.6373 1.2917 1.2917 0.7798 0.7798 0.6672 0.6672 0.6016 0.6016 0.4716 0.1094 0.3595 0.3595 0.2790 0.2790 0.3015 0.2607 0.2406 0.2406 0.2027 0.2115 0.1789 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93629350 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403898.40458615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93371192 PAW double counting = 61433.38145676 -59811.15345907 entropy T*S EENTRO = -0.01005707 eigenvalues EBANDS = -2390.63936697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37300362 eV energy without entropy = -413.36294654 energy(sigma->0) = -413.36965126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15099 total energy-change (2. order) :-0.1014811E+01 (-0.1637430E-01) number of electron 674.0000010 magnetization 6.3602349 augmentation part 200.1091230 magnetization 5.0411560 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.004141 electrons x Angstroem Tr[quadrupol] -14363.043120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.109686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43642E+00 rms(broyden)= 0.43641E+00 rms(prec ) = 0.44627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 16.2453 2.1831 2.1831 2.0202 1.6507 1.6507 1.2743 1.2743 0.7622 0.7622 0.6908 0.6908 0.5606 0.5606 0.4509 0.4509 0.1094 0.3636 0.2791 0.2791 0.3045 0.2634 0.2413 0.2413 0.2115 0.2027 0.1779 0.1770 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54263680 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403875.62844362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76026749 PAW double counting = 61392.92119170 -59770.74136284 entropy T*S EENTRO = 0.01693415 eigenvalues EBANDS = -2413.84204140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38781424 eV energy without entropy = -414.40474839 energy(sigma->0) = -414.39345896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12076 total energy-change (2. order) :-0.1326960E+00 (-0.3080502E-02) number of electron 674.0000010 magnetization 6.2250500 augmentation part 200.1179323 magnetization 5.2265371 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.006897 electrons x Angstroem Tr[quadrupol] -14362.799658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.182654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29618E+00 rms(broyden)= 0.29617E+00 rms(prec ) = 0.30545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 16.2397 2.1858 2.1858 2.0207 1.6503 1.6503 1.2733 1.2733 0.7611 0.7611 0.6899 0.6899 0.5618 0.5618 0.4417 0.4417 0.3659 0.1094 0.2791 0.2791 0.3040 0.2631 0.2401 0.2401 0.2027 0.2115 0.1781 0.1771 0.0500 0.1374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83497590 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403865.44593590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58003334 PAW double counting = 61374.67130820 -59752.42076512 entropy T*S EENTRO = 0.01333397 eigenvalues EBANDS = -2424.33646415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52051029 eV energy without entropy = -414.53384426 energy(sigma->0) = -414.52495495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) : 0.5959203E-01 (-0.1833227E-03) number of electron 674.0000010 magnetization 6.7502997 augmentation part 200.1173484 magnetization 5.7757587 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.008387 electrons x Angstroem Tr[quadrupol] -14362.767040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.222120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28413E+00 rms(broyden)= 0.28413E+00 rms(prec ) = 0.29272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 16.6299 2.3984 2.3984 1.9314 1.6818 1.6818 1.2601 1.2601 0.7876 0.7876 0.7454 0.7454 0.6891 0.6891 0.6198 0.6198 0.5041 0.1094 0.3750 0.2790 0.2790 0.3421 0.3056 0.2612 0.2528 0.2395 0.2114 0.2027 0.1792 0.1771 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87444108 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403864.25941456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63856993 PAW double counting = 61374.76159474 -59752.50787506 entropy T*S EENTRO = 0.01253505 eigenvalues EBANDS = -2425.56377292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46091826 eV energy without entropy = -414.47345331 energy(sigma->0) = -414.46509661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13297 total energy-change (2. order) :-0.1837202E+00 (-0.1568202E-02) number of electron 674.0000010 magnetization 4.5049496 augmentation part 200.1383005 magnetization 3.5472482 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.027634 electrons x Angstroem Tr[quadrupol] -14362.417443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.484529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26368E+00 rms(broyden)= 0.26367E+00 rms(prec ) = 0.26834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 19.3312 2.1919 2.1919 1.9203 1.9203 1.7301 1.2691 1.2691 1.0485 1.0485 0.7374 0.7374 0.6833 0.6833 0.6086 0.6086 0.5186 0.5186 0.1094 0.3582 0.2790 0.2790 0.3120 0.2906 0.2540 0.2540 0.2392 0.2114 0.2027 0.1792 0.1771 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13682992 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403852.22288330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38311574 PAW double counting = 61402.47256836 -59780.59392212 entropy T*S EENTRO = 0.01487880 eigenvalues EBANDS = -2437.41822933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64463846 eV energy without entropy = -414.65951726 energy(sigma->0) = -414.64959806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14860 total energy-change (2. order) :-0.6411743E+00 (-0.3641220E-02) number of electron 674.0000010 magnetization 2.2161625 augmentation part 200.1819533 magnetization 1.6064465 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.057416 electrons x Angstroem Tr[quadrupol] -14361.602085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 0.321489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14923E+00 rms(broyden)= 0.14923E+00 rms(prec ) = 0.15552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 21.1533 2.1384 2.1384 1.9162 1.9162 1.7455 1.4465 1.4465 1.0341 1.0341 0.7857 0.7857 0.6797 0.6797 0.6395 0.6395 0.5995 0.5042 0.1094 0.3728 0.3459 0.2790 0.2790 0.3089 0.2692 0.2582 0.2471 0.2399 0.2114 0.2027 0.1793 0.1771 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97371580 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403823.79788300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56490119 PAW double counting = 61422.45605134 -59801.08440363 entropy T*S EENTRO = 0.00461717 eigenvalues EBANDS = -2464.98581507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28581272 eV energy without entropy = -415.29042989 energy(sigma->0) = -415.28735178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14134 total energy-change (2. order) :-0.4249264E+00 (-0.2331402E-02) number of electron 674.0000010 magnetization 1.2705209 augmentation part 200.2015730 magnetization 1.1040037 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.078031 electrons x Angstroem Tr[quadrupol] -14361.012950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 0.204105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12157E+00 rms(broyden)= 0.12157E+00 rms(prec ) = 0.13138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 21.5657 2.2351 2.2351 1.8857 1.8857 1.7639 1.4756 1.4756 1.0442 1.0442 0.8222 0.8222 0.6722 0.6722 0.6429 0.6429 0.6326 0.4525 0.4525 0.1094 0.3595 0.2790 0.2790 0.3112 0.2758 0.2657 0.2524 0.2399 0.2115 0.2027 0.2012 0.1792 0.1770 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85624992 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403804.22179153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04821525 PAW double counting = 61418.51292857 -59797.21233266 entropy T*S EENTRO = -0.00123912 eigenvalues EBANDS = -2484.27577299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71073909 eV energy without entropy = -415.70949998 energy(sigma->0) = -415.71032606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12780 total energy-change (2. order) :-0.2400259E+00 (-0.1212605E-02) number of electron 674.0000010 magnetization 1.3852673 augmentation part 200.2066799 magnetization 1.4157253 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110841 electrons x Angstroem Tr[quadrupol] -14360.843635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction 4.258445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85757E-01 rms(broyden)= 0.85754E-01 rms(prec ) = 0.92027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 21.4797 2.3111 2.3111 1.8737 1.8737 1.7032 1.5597 1.5597 1.0978 1.0978 0.8425 0.8425 0.6883 0.6883 0.6071 0.6071 0.6568 0.5745 0.5745 0.1094 0.3703 0.2790 0.2790 0.3393 0.3085 0.2870 0.2539 0.2511 0.2391 0.2114 0.2027 0.1792 0.1770 0.1664 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.91040853 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403791.93062128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77060435 PAW double counting = 61418.12258896 -59796.79740345 entropy T*S EENTRO = -0.00120398 eigenvalues EBANDS = -2500.60814156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95076496 eV energy without entropy = -415.94956097 energy(sigma->0) = -415.95036363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12840 total energy-change (2. order) :-0.3003343E+00 (-0.1723029E-02) number of electron 674.0000010 magnetization 1.3048334 augmentation part 200.2048420 magnetization 1.3115033 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.130080 electrons x Angstroem Tr[quadrupol] -14360.541743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction 7.326261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72843E-01 rms(broyden)= 0.72841E-01 rms(prec ) = 0.84027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 21.9774 2.5945 2.5945 1.8596 1.8596 1.4780 1.4780 1.4291 1.4291 0.9014 0.9014 0.9212 0.9212 0.7443 0.7443 0.6345 0.6345 0.5529 0.5529 0.4743 0.1094 0.3700 0.2790 0.2790 0.3274 0.3069 0.2705 0.2555 0.2503 0.2395 0.2114 0.2027 0.1793 0.1771 0.1660 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.97808894 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403779.45881246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46337654 PAW double counting = 61428.14724158 -59806.78144586 entropy T*S EENTRO = -0.00141831 eigenvalues EBANDS = -2516.18113315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25109926 eV energy without entropy = -416.24968094 energy(sigma->0) = -416.25062649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13706 total energy-change (2. order) :-0.5427478E-01 (-0.3113613E-02) number of electron 674.0000010 magnetization 0.7805654 augmentation part 200.2087206 magnetization 0.7860696 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.137999 electrons x Angstroem Tr[quadrupol] -14359.786396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000557 eV added-field ion interaction 8.184019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75556E-01 rms(broyden)= 0.75554E-01 rms(prec ) = 0.78106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 22.5917 2.5190 2.5190 1.8715 1.8715 1.8246 1.8246 1.3365 1.3365 0.9483 0.9483 0.7673 0.7673 0.8126 0.8126 0.6522 0.6522 0.6013 0.6013 0.5087 0.3988 0.1094 0.3492 0.2790 0.2790 0.3095 0.2895 0.2669 0.2393 0.2536 0.2503 0.2114 0.2027 0.1792 0.1771 0.1663 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.83578520 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403756.80551070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36650560 PAW double counting = 61442.54323313 -59821.18507980 entropy T*S EENTRO = -0.00181149 eigenvalues EBANDS = -2539.64149945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30537404 eV energy without entropy = -416.30356254 energy(sigma->0) = -416.30477021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.3686980E-01 (-0.6665602E-03) number of electron 674.0000010 magnetization 0.4100741 augmentation part 200.2108295 magnetization 0.4917501 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.141161 electrons x Angstroem Tr[quadrupol] -14359.453302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction 8.371505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60717E-01 rms(broyden)= 0.60717E-01 rms(prec ) = 0.61976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 23.0144 2.5214 2.5214 2.2075 1.8881 1.8881 1.7336 1.3790 1.3790 1.0089 1.0089 0.8210 0.8210 0.8821 0.7012 0.7012 0.6652 0.6055 0.6055 0.5265 0.5265 0.1094 0.3665 0.2790 0.2790 0.3384 0.3099 0.2870 0.2027 0.2114 0.2393 0.2556 0.2514 0.2485 0.1792 0.1771 0.1663 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.02324592 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403746.25072673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30736938 PAW double counting = 61436.80205421 -59815.36441867 entropy T*S EENTRO = -0.00141719 eigenvalues EBANDS = -2550.44135424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34224384 eV energy without entropy = -416.34082665 energy(sigma->0) = -416.34177144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.9670423E-01 (-0.4669800E-03) number of electron 674.0000010 magnetization 0.2583905 augmentation part 200.2107889 magnetization 0.3796386 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.137884 electrons x Angstroem Tr[quadrupol] -14359.229809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 8.177161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55201E-01 rms(broyden)= 0.55200E-01 rms(prec ) = 0.58581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 23.2154 3.0742 2.4895 2.4895 1.9021 1.9021 1.6399 1.4684 1.4684 1.1056 1.1056 0.8514 0.8514 0.7172 0.7172 0.7571 0.6139 0.6139 0.6440 0.6440 0.5233 0.1094 0.3924 0.3652 0.2790 0.2790 0.3324 0.3063 0.2792 0.2027 0.2114 0.2538 0.2538 0.2394 0.2437 0.1792 0.1771 0.1663 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82892802 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403739.34800800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20659238 PAW double counting = 61427.01455049 -59805.44203946 entropy T*S EENTRO = -0.00065105 eigenvalues EBANDS = -2557.28132392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43894807 eV energy without entropy = -416.43829702 energy(sigma->0) = -416.43873105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12415 total energy-change (2. order) :-0.7034909E-01 (-0.1201585E-02) number of electron 674.0000010 magnetization 0.0989263 augmentation part 200.2092117 magnetization 0.2081923 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.125585 electrons x Angstroem Tr[quadrupol] -14358.740492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction 7.073116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48069E-01 rms(broyden)= 0.48069E-01 rms(prec ) = 0.51598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 23.3476 4.6851 2.2448 2.2448 1.8965 1.8965 1.8157 1.4839 1.4839 1.2347 1.2347 0.8821 0.8821 0.7640 0.7640 0.7191 0.7191 0.6262 0.6262 0.6675 0.5326 0.5326 0.1094 0.3775 0.3557 0.2790 0.2790 0.3124 0.3066 0.2773 0.2027 0.2114 0.2548 0.2519 0.2392 0.2427 0.1792 0.1771 0.1663 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.72497780 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403726.22200145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13076450 PAW double counting = 61423.25391603 -59801.53636674 entropy T*S EENTRO = -0.00043458 eigenvalues EBANDS = -2569.44315619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50929716 eV energy without entropy = -416.50886258 energy(sigma->0) = -416.50915230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12224 total energy-change (2. order) :-0.1053463E+00 (-0.8291794E-03) number of electron 674.0000010 magnetization -0.1150105 augmentation part 200.2054090 magnetization -0.0187163 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.110435 electrons x Angstroem Tr[quadrupol] -14358.318773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction 5.560823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37145E-01 rms(broyden)= 0.37144E-01 rms(prec ) = 0.40883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 23.5915 6.1113 2.3922 2.3922 1.8896 1.8896 1.9712 1.3892 1.3892 1.2451 1.2451 0.9331 0.9331 0.8156 0.8156 0.7494 0.7494 0.6166 0.6166 0.6512 0.5471 0.5471 0.1094 0.4009 0.3734 0.2790 0.2790 0.3439 0.3086 0.3010 0.2769 0.2027 0.2114 0.2541 0.2517 0.2393 0.2425 0.1792 0.1771 0.1663 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21278987 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403715.14134529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01216871 PAW double counting = 61422.84528033 -59801.05249509 entropy T*S EENTRO = -0.00036503 eigenvalues EBANDS = -2579.07368046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61464350 eV energy without entropy = -416.61427847 energy(sigma->0) = -416.61452182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.1125163E+00 (-0.4928773E-03) number of electron 674.0000010 magnetization -0.1687500 augmentation part 200.2047609 magnetization -0.0678224 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.098432 electrons x Angstroem Tr[quadrupol] -14358.065069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction 4.662737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26027E-01 rms(broyden)= 0.26027E-01 rms(prec ) = 0.28372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 23.7172 6.9397 2.5534 2.5534 1.8881 1.8881 1.9904 1.4046 1.4046 1.2388 1.2388 0.9770 0.9770 0.8346 0.8346 0.7304 0.7304 0.6136 0.6136 0.6623 0.5992 0.5992 0.4823 0.4433 0.1094 0.3603 0.2790 0.2790 0.3292 0.3071 0.2949 0.2728 0.2027 0.2114 0.2547 0.2521 0.2392 0.2421 0.1792 0.1771 0.1663 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31477740 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403708.03597721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87418506 PAW double counting = 61423.79780437 -59802.00924633 entropy T*S EENTRO = -0.00053233 eigenvalues EBANDS = -2585.25117428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72715983 eV energy without entropy = -416.72662751 energy(sigma->0) = -416.72698239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.5459340E-01 (-0.9916235E-04) number of electron 674.0000010 magnetization -0.1811684 augmentation part 200.2051582 magnetization -0.0874584 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.087904 electrons x Angstroem Tr[quadrupol] -14358.009993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction 3.901752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21058E-01 rms(broyden)= 0.21057E-01 rms(prec ) = 0.23545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 23.7330 7.9450 2.6562 2.6562 1.8884 1.8884 2.0110 1.4258 1.4258 1.3251 1.3251 1.0208 1.0208 0.8275 0.8275 0.7480 0.7480 0.6721 0.6721 0.6313 0.6313 0.6460 0.5028 0.5028 0.1094 0.3594 0.3594 0.2790 0.2790 0.3229 0.3047 0.2945 0.2027 0.2114 0.2731 0.2542 0.2523 0.2393 0.2420 0.1792 0.1771 0.1663 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55384894 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403706.95113529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80803028 PAW double counting = 61425.91052817 -59804.15985908 entropy T*S EENTRO = -0.00079282 eigenvalues EBANDS = -2585.52537691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78175323 eV energy without entropy = -416.78096041 energy(sigma->0) = -416.78148896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.6233409E-01 (-0.7471694E-04) number of electron 674.0000010 magnetization -0.1972732 augmentation part 200.2056073 magnetization -0.1183056 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.076363 electrons x Angstroem Tr[quadrupol] -14357.980233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 3.161639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18233E-01 rms(broyden)= 0.18233E-01 rms(prec ) = 0.21048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 23.6824 9.4010 2.7314 2.7314 1.8886 1.8886 2.0000 1.4228 1.4228 1.5105 1.5105 1.0574 1.0574 0.8281 0.8281 0.7558 0.7558 0.7533 0.7533 0.6236 0.6236 0.5979 0.5553 0.5553 0.1094 0.3824 0.3668 0.2790 0.2790 0.3360 0.3060 0.3000 0.2808 0.2027 0.2114 0.2636 0.2545 0.2528 0.2392 0.2420 0.1792 0.1771 0.1677 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81379145 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403706.82472379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74226112 PAW double counting = 61429.05668761 -59807.34919891 entropy T*S EENTRO = -0.00093809 eigenvalues EBANDS = -2584.86497018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84408733 eV energy without entropy = -416.84314924 energy(sigma->0) = -416.84377463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.7045185E-01 (-0.7298400E-04) number of electron 674.0000010 magnetization -0.1968388 augmentation part 200.2060706 magnetization -0.1340891 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.064462 electrons x Angstroem Tr[quadrupol] -14357.965908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 2.476592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13404E-01 rms(broyden)= 0.13404E-01 rms(prec ) = 0.14412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 23.4520 10.4408 2.7170 1.6584 1.6584 1.9217 1.9217 1.4392 1.4392 1.4500 0.9431 0.9431 0.8376 0.8376 0.6340 0.6340 0.5677 0.5677 0.5634 0.5155 0.4089 0.4089 0.3620 0.3262 0.3262 0.3272 0.3073 0.1652 0.1668 0.1716 0.1776 0.1938 0.2068 0.2124 0.2745 0.2378 0.2432 0.2551 0.2551 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12879361 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403707.20553751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67644930 PAW double counting = 61430.96078157 -59809.28401554 entropy T*S EENTRO = -0.00111823 eigenvalues EBANDS = -2583.77289585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91453918 eV energy without entropy = -416.91342095 energy(sigma->0) = -416.91416644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.1358470E-01 (-0.2249191E-04) number of electron 674.0000010 magnetization -0.1396694 augmentation part 200.2058644 magnetization -0.0854365 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.059997 electrons x Angstroem Tr[quadrupol] -14357.977739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 2.305045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11928E-01 rms(broyden)= 0.11928E-01 rms(prec ) = 0.12216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 23.3784 10.9573 2.7155 1.6780 1.6780 1.9863 1.9863 1.6247 1.6247 1.0004 1.0004 0.8402 0.8402 0.8412 0.8412 0.6561 0.6561 0.5868 0.5868 0.5141 0.4233 0.4233 0.3624 0.3624 0.3225 0.3225 0.3225 0.3088 0.1628 0.1664 0.1692 0.1775 0.1902 0.2056 0.2124 0.2770 0.2377 0.2543 0.2543 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95726355 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403707.83924224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67040574 PAW double counting = 61429.54624180 -59807.86171659 entropy T*S EENTRO = -0.00108010 eigenvalues EBANDS = -2582.98299951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92812388 eV energy without entropy = -416.92704378 energy(sigma->0) = -416.92776385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9945 total energy-change (2. order) :-0.2589171E-02 (-0.1118819E-04) number of electron 674.0000010 magnetization -0.0776969 augmentation part 200.2071240 magnetization -0.0354435 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056139 electrons x Angstroem Tr[quadrupol] -14357.988877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 2.156804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80400E-02 rms(broyden)= 0.80398E-02 rms(prec ) = 0.82365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 23.1990 11.3629 2.6872 1.6864 1.6864 2.0798 2.0798 1.6768 1.6768 1.0624 1.0624 0.8417 0.8417 0.9055 0.9055 0.6653 0.6653 0.6141 0.6141 0.5212 0.5212 0.4113 0.4113 0.3617 0.3490 0.3222 0.3222 0.3194 0.3085 0.1670 0.1661 0.1777 0.1777 0.2005 0.2099 0.2099 0.2664 0.2537 0.2537 0.2384 0.2459 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80903508 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403708.33610269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66992144 PAW double counting = 61429.19168622 -59807.51875589 entropy T*S EENTRO = -0.00112948 eigenvalues EBANDS = -2582.32837121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93071305 eV energy without entropy = -416.92958357 energy(sigma->0) = -416.93033656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9400 total energy-change (2. order) :-0.1275105E-02 (-0.7617881E-05) number of electron 674.0000010 magnetization -0.0341907 augmentation part 200.2070487 magnetization -0.0061407 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.051273 electrons x Angstroem Tr[quadrupol] -14358.001105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 1.816879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53905E-02 rms(broyden)= 0.53903E-02 rms(prec ) = 0.59195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 23.0362 11.7678 2.4986 2.4986 1.6960 1.6960 1.8809 1.6927 1.6927 1.1075 1.1075 0.9778 0.9778 0.8393 0.8393 0.8645 0.6561 0.6561 0.5754 0.5754 0.5237 0.4146 0.4146 0.3834 0.3602 0.3305 0.3185 0.3185 0.3079 0.1671 0.1661 0.1779 0.1779 0.2006 0.2100 0.2100 0.2919 0.2696 0.2551 0.2551 0.2381 0.2459 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46912550 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403709.18154157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67284203 PAW double counting = 61428.86320948 -59807.19573811 entropy T*S EENTRO = -0.00116837 eigenvalues EBANDS = -2581.14172059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93198815 eV energy without entropy = -416.93081978 energy(sigma->0) = -416.93159870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8266 total energy-change (2. order) :-0.1972874E-02 (-0.5161622E-05) number of electron 674.0000010 magnetization -0.0191056 augmentation part 200.2062486 magnetization -0.0035682 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046888 electrons x Angstroem Tr[quadrupol] -14358.017992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 1.521626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31301E-02 rms(broyden)= 0.31298E-02 rms(prec ) = 0.35340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 23.0036 11.9499 2.8559 2.2848 2.2848 1.6973 1.6973 1.6838 1.6838 1.5459 0.9848 0.9848 0.8491 0.8491 0.9216 0.9216 0.6340 0.6340 0.6218 0.6218 0.5529 0.5071 0.4048 0.4048 0.3640 0.3640 0.3225 0.3225 0.3284 0.3079 0.1655 0.1655 0.1715 0.1776 0.1949 0.2043 0.2107 0.2824 0.2715 0.2550 0.2550 0.2375 0.2436 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17388515 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403710.17647821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67566875 PAW double counting = 61428.52708338 -59806.86383674 entropy T*S EENTRO = -0.00118715 eigenvalues EBANDS = -2579.85209967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93396103 eV energy without entropy = -416.93277387 energy(sigma->0) = -416.93356531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7635 total energy-change (2. order) :-0.1295572E-02 (-0.2712888E-05) number of electron 674.0000010 magnetization -0.0247542 augmentation part 200.2058566 magnetization -0.0155260 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.043501 electrons x Angstroem Tr[quadrupol] -14358.031885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.281918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24121E-02 rms(broyden)= 0.24118E-02 rms(prec ) = 0.27693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 15.0420 12.2271 2.9527 2.3270 2.3270 1.5432 1.5432 1.4863 1.4863 1.0375 0.8187 0.8187 0.9031 0.9031 0.6962 0.6962 0.5744 0.5744 0.4842 0.4842 0.4470 0.4145 0.4145 0.1462 0.1658 0.1699 0.1841 0.1771 0.2107 0.3455 0.3323 0.3083 0.3083 0.2822 0.2358 0.2674 0.2715 0.2539 0.2454 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93418582 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403711.02672440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67822078 PAW double counting = 61427.82555640 -59806.16275652 entropy T*S EENTRO = -0.00119553 eigenvalues EBANDS = -2578.76554662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93525660 eV energy without entropy = -416.93406107 energy(sigma->0) = -416.93485809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7024 total energy-change (2. order) :-0.9512486E-03 (-0.1644009E-05) number of electron 674.0000010 magnetization -0.0219749 augmentation part 200.2056737 magnetization -0.0137410 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.041164 electrons x Angstroem Tr[quadrupol] -14358.041450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.090214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18471E-02 rms(broyden)= 0.18467E-02 rms(prec ) = 0.19629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 15.2249 12.3662 3.1708 2.3788 2.3788 1.5705 1.5705 1.5922 1.5922 0.8126 0.8126 0.9914 0.9914 0.8991 0.8991 0.7098 0.5893 0.5893 0.5737 0.4626 0.4626 0.4403 0.4142 0.1430 0.3746 0.1658 0.1698 0.1771 0.1841 0.2107 0.3323 0.3127 0.3127 0.2979 0.2827 0.2358 0.2684 0.2640 0.2536 0.2456 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74248829 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403711.71322446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68095812 PAW double counting = 61427.26000890 -59805.59599758 entropy T*S EENTRO = -0.00118358 eigenvalues EBANDS = -2577.89226101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93620785 eV energy without entropy = -416.93502427 energy(sigma->0) = -416.93581332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6817 total energy-change (2. order) :-0.7465436E-03 (-0.1009217E-05) number of electron 674.0000010 magnetization -0.0139115 augmentation part 200.2056055 magnetization -0.0069196 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.039268 electrons x Angstroem Tr[quadrupol] -14358.038441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 0.805677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17685E-02 rms(broyden)= 0.17682E-02 rms(prec ) = 0.19554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 15.4015 12.4122 3.4112 2.4929 2.3101 1.5454 1.5454 1.7148 1.7148 1.0701 1.0701 0.8081 0.8081 0.9032 0.9032 0.6581 0.6581 0.5868 0.5868 0.4638 0.4638 0.4838 0.3941 0.3941 0.1366 0.3400 0.3400 0.1658 0.1695 0.1820 0.1771 0.2106 0.3115 0.3064 0.2875 0.2846 0.2327 0.2679 0.2631 0.2508 0.2458 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45795536 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403712.16722858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68175845 PAW double counting = 61426.98561561 -59805.32256767 entropy T*S EENTRO = -0.00118367 eigenvalues EBANDS = -2577.15430736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93695439 eV energy without entropy = -416.93577072 energy(sigma->0) = -416.93655984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) :-0.4216447E-03 (-0.5410996E-06) number of electron 674.0000010 magnetization -0.0091687 augmentation part 200.2055342 magnetization -0.0040861 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.038491 electrons x Angstroem Tr[quadrupol] -14358.025953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 0.445211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10688E-02 rms(broyden)= 0.10682E-02 rms(prec ) = 0.11251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 15.4437 12.4440 3.7146 2.5693 2.3455 1.5406 1.5406 1.7305 1.7305 1.1811 1.1811 0.8040 0.8040 0.9061 0.9061 0.7327 0.7327 0.5971 0.5971 0.5253 0.4622 0.4622 0.4613 0.4100 0.1412 0.3753 0.1659 0.1698 0.1816 0.1771 0.2102 0.3336 0.3240 0.3148 0.3035 0.2310 0.2839 0.2766 0.2674 0.2625 0.2484 0.2458 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09749152 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403712.45999263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68238358 PAW double counting = 61426.90051258 -59805.23834278 entropy T*S EENTRO = -0.00118918 eigenvalues EBANDS = -2576.50124260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93737604 eV energy without entropy = -416.93618685 energy(sigma->0) = -416.93697964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5578 total energy-change (2. order) :-0.3537535E-03 (-0.3328292E-06) number of electron 674.0000010 magnetization -0.0123233 augmentation part 200.2054620 magnetization -0.0085953 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.035987 electrons x Angstroem Tr[quadrupol] -14358.099892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.812076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18212E-02 rms(broyden)= 0.18209E-02 rms(prec ) = 0.25603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 15.3597 12.4160 3.9426 2.5988 2.2849 1.5453 1.5453 1.8454 1.6818 1.4604 1.0350 0.9427 0.9427 0.8076 0.8076 0.8779 0.7128 0.5817 0.5817 0.0555 0.5104 0.5104 0.5441 0.4615 0.4097 0.4097 0.3730 0.1662 0.1678 0.1797 0.1769 0.2114 0.3338 0.3238 0.3165 0.2315 0.2954 0.2837 0.2761 0.2687 0.2584 0.2497 0.2470 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46436136 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403712.71786307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68300469 PAW double counting = 61426.86264607 -59805.20090900 entropy T*S EENTRO = -0.00119327 eigenvalues EBANDS = -2577.61078004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93772979 eV energy without entropy = -416.93653652 energy(sigma->0) = -416.93733203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4287 total energy-change (2. order) :-0.2980993E-03 (-0.1547454E-06) number of electron 674.0000010 magnetization -0.0060964 augmentation part 200.2054833 magnetization -0.0019561 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.034616 electrons x Angstroem Tr[quadrupol] -14358.127048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.259482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15607E-02 rms(broyden)= 0.15603E-02 rms(prec ) = 0.22117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 11.0587 11.0587 4.0501 2.6314 1.6336 1.6336 2.1447 1.9089 1.5274 0.7972 0.7972 1.0550 0.8693 0.8063 0.8063 0.6962 0.6962 0.6367 0.0730 0.5317 0.4965 0.4965 0.4777 0.3822 0.3822 0.1798 0.1766 0.1662 0.1678 0.3376 0.3270 0.3176 0.2977 0.2289 0.2808 0.2605 0.2410 0.2454 0.2497 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91177028 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403712.82830868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68309820 PAW double counting = 61426.84263197 -59805.18136153 entropy T*S EENTRO = -0.00118986 eigenvalues EBANDS = -2577.94767174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93802789 eV energy without entropy = -416.93683803 energy(sigma->0) = -416.93763127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) : 0.8341522E-05 (-0.1331860E-06) number of electron 674.0000010 magnetization -0.0060964 augmentation part 200.2054833 magnetization -0.0019561 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.034383 electrons x Angstroem Tr[quadrupol] -14358.141525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.449452 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10174095 Ewald energy TEWEN = 353839.63237016 -Hartree energ DENC = -403712.95371886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68357260 PAW double counting = 61426.89599007 -59805.23572323 entropy T*S EENTRO = -0.00119214 eigenvalues EBANDS = -2578.01169241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93801955 eV energy without entropy = -416.93682741 energy(sigma->0) = -416.93762217 -------------------------------------------------------------------------------------------------------- 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 -73.9302 2 -73.9224 3 -73.9235 4 -73.9338 5 -73.9303 6 -73.9336 7 -73.9278 8 -73.9329 9 -73.9408 10 -73.9210 11 -73.9323 12 -73.9194 13 -73.9369 14 -73.9309 15 -73.9348 16 -73.9243 17 -74.4445 18 -74.4583 19 -74.4394 20 -74.4446 21 -74.4429 22 -74.4543 23 -74.4392 24 -74.4573 25 -74.4457 26 -74.4437 27 -74.4486 28 -74.4445 29 -74.4568 30 -74.4525 31 -74.4521 32 -74.4537 33 -74.4662 34 -74.4442 35 -74.4706 36 -74.4500 37 -74.4439 38 -74.4362 39 -74.4472 40 -74.4483 41 -74.4456 42 -74.4424 43 -74.4482 44 -74.4383 45 -74.4332 46 -74.4466 47 -74.4735 48 -74.4377 49 -73.9375 50 -73.9210 51 -73.9632 52 -73.9340 53 -73.9984 54 -73.9003 55 -73.9404 56 -73.9328 57 -73.9315 58 -73.9288 59 -73.9320 60 -73.9304 61 -73.9395 62 -73.9744 63 -73.9133 64 -73.9389 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72150 E6 (eV) : -19.9451 E8 (eV) : -17.7764 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389301.67756388747.95611************ -345.32539 -211.39718 -40.32463 Hartree399540.66592399119.18625************ -249.28984 -174.30417 14.34616 E(xc) -2990.94497 -2991.33118 -3009.34838 -0.38553 -0.21527 -0.28936 Local ************************807004.10222 576.20079 381.85544 17.01629 n-local 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-.159E+02 0.158E-02 0.110E-02 0.643E-02 ----------------------------------------------------------------------------------------------- -.740E+02 -.401E+02 0.171E+02 0.114E-12 -.483E-12 0.318E-11 0.740E+02 0.401E+02 -.153E+02 0.554E-02 0.383E-02 -.180E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00190 6.36549 0.01884 0.001062 -0.001736 -0.006524 9.61865 8.76659 0.01645 0.001221 -0.000879 -0.003916 8.23232 6.36655 0.01780 0.001793 -0.000717 -0.006296 6.84469 8.76677 0.02600 0.002298 -0.001333 -0.002982 12.38722 3.96439 0.02016 0.000742 0.000200 -0.003377 11.00373 1.56242 0.03047 0.000829 0.000632 -0.003275 9.61781 3.96427 0.02107 0.001634 -0.000017 -0.004920 2.68857 1.56510 0.01927 0.002607 -0.001336 -0.006994 15.16056 8.76626 0.03174 0.002375 -0.000677 -0.001788 13.77246 6.36721 0.01647 0.002932 -0.000963 -0.002420 12.38750 8.76599 0.02376 0.001823 -0.000388 -0.002157 5.45940 6.36627 0.01550 0.002696 0.000058 -0.004962 8.23108 1.56276 0.02611 0.002110 0.000220 -0.004894 6.84679 3.96379 0.01928 0.002343 0.000046 -0.008052 5.45991 1.56288 0.02366 0.000079 -0.000871 -0.009722 4.07339 3.96416 0.01406 0.001461 -0.001010 -0.008477 12.38773 7.16063 2.31617 0.001725 -0.000279 -0.007024 11.00270 4.75740 2.31621 0.000503 -0.000952 -0.005956 9.61777 7.16390 2.31264 0.000731 -0.000296 -0.008431 13.77433 4.75996 2.30666 0.000762 -0.000779 -0.007350 11.00301 9.56094 2.32246 0.000067 0.001069 -0.007025 4.07552 2.36075 2.31529 -0.003670 -0.002246 -0.012375 8.23369 9.56480 2.31407 -0.001353 0.001633 -0.008507 12.39228 2.35735 2.32083 -0.002037 -0.001937 -0.009562 8.23089 4.76062 2.31159 -0.002583 -0.000700 -0.004906 6.84355 7.16066 2.31439 -0.000490 -0.001168 -0.003807 5.45845 4.75947 2.30573 -0.003297 -0.000487 -0.012033 15.16077 7.15871 2.31722 0.001744 -0.000191 -0.001994 9.61888 2.35599 2.32138 0.000073 0.001645 -0.003601 13.77365 9.56026 2.32603 0.001482 0.000228 -0.005565 6.84516 2.35872 2.31900 -0.000496 -0.001216 -0.012205 16.54722 9.55400 2.33453 0.000401 -0.001176 -0.005178 5.46003 3.15142 4.56732 -0.005325 -0.004394 -0.016788 4.06894 5.55258 4.55439 -0.001444 -0.001180 -0.001553 2.68198 3.15183 4.57025 -0.007254 -0.000890 -0.013496 12.38327 5.55053 4.56593 -0.001512 0.001407 -0.007157 6.84643 0.75618 4.58408 0.001011 0.000774 -0.009987 11.00206 7.95610 4.57801 -0.001006 -0.003797 -0.008560 4.07205 0.75716 4.57909 -0.000915 -0.002484 -0.010716 13.77323 7.96100 4.57613 -0.000857 -0.000516 -0.005140 9.61929 5.55240 4.56584 -0.007226 -0.001262 0.005030 8.23892 3.15143 4.57001 0.002803 0.002010 -0.000773 6.84353 5.55450 4.55856 -0.003941 0.002780 0.005760 11.00220 3.14795 4.57892 -0.010556 0.005753 0.005536 8.23068 7.96707 4.56305 0.000219 -0.013902 0.007005 1.29887 0.75345 4.58378 -0.003885 -0.001131 -0.009723 5.45870 7.94737 4.59324 -0.000727 -0.006596 0.003755 9.61792 0.75190 4.58879 -0.000725 -0.000379 -0.006835 6.84812 3.93456 6.84096 0.000434 -0.004625 -0.012761 5.45621 1.54330 6.88053 0.000571 -0.001233 -0.013011 4.05312 3.93378 6.83465 0.001045 -0.007468 -0.010791 8.23032 1.54769 6.88738 -0.000924 0.000112 -0.010414 5.45221 6.34234 6.85842 -0.004843 -0.015470 0.026033 15.15267 8.75328 6.88975 -0.003351 -0.001199 -0.008503 13.75145 6.35712 6.83999 -0.004087 -0.004756 -0.006019 12.38298 8.75502 6.88293 -0.001239 -0.002458 -0.010190 2.67904 1.54320 6.88022 -0.002799 -0.002418 -0.014136 12.37652 3.94855 6.87352 -0.005638 -0.002515 -0.010770 10.99732 1.54888 6.88753 -0.005396 0.006024 -0.012040 9.61730 3.94848 6.88269 -0.019834 0.016841 0.037632 9.61501 8.75436 6.87635 -0.004603 -0.004752 -0.012229 8.24290 6.36406 6.83188 0.000212 -0.047465 0.078981 6.84584 8.75360 6.88165 -0.000182 -0.008946 -0.011696 10.99922 6.35222 6.87435 -0.004675 -0.003161 -0.001639 8.38629 3.51862 9.66852 0.250419 -1.094770 -0.164134 8.28832 5.35515 8.86362 -0.212361 -0.031484 1.012869 5.53491 4.89452 9.61250 0.047217 0.074305 0.069151 4.69454 6.19776 9.60059 -0.086853 0.019356 0.114983 7.59829 5.26533 9.63464 -0.025727 0.579522 -0.207066 4.73624 5.30447 9.21257 -0.056611 0.140378 -0.009666 8.50571 3.28319 10.62576 0.046063 0.096310 -0.120060 6.39972 4.39275 11.52560 0.476038 -0.038153 0.083338 7.80508 4.63814 11.20889 -0.363103 0.377453 -0.527944 ----------------------------------------------------------------------------------- total drift: -0.000335 0.000152 0.004410 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6595207672 eV energy without entropy= -454.6583286239 energy(sigma->0) = -454.65912339 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.791 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 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 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 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.374 0.215 7.215 7.804 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.791 52 0.376 0.215 7.202 7.793 53 0.361 0.215 7.204 7.781 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 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 0.377 0.218 7.207 7.801 61 0.376 0.215 7.202 7.793 62 0.381 0.224 7.212 7.817 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.202 7.793 65 1.146 0.663 0.368 2.178 66 1.081 0.608 0.299 1.989 67 1.154 0.646 0.350 2.149 68 1.177 0.627 0.352 2.156 69 0.151 0.631 0.000 0.782 70 0.147 0.639 0.000 0.787 71 0.151 0.631 0.000 0.783 72 0.154 0.625 0.000 0.779 73 0.524 0.670 0.095 1.289 -------------------------------------------------- tot 29.37 21.35 462.31 513.03 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 -0.000 -0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5453.375 User time (sec): 4382.893 System time (sec): 1070.482 Elapsed time (sec): 5455.175 Maximum memory used (kb): 215132. Average memory used (kb): N/A Minor page faults: 124050 Major page faults: 0 Voluntary context switches: 3139