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 22:00:39 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 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 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 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 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 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 30 2.77 23 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 49 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 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 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 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 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 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 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 58 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 66 2.76 59 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 2.21 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.564 0.377 0.335- 71 0.99 73 1.91 66 2.00 66 0.467 0.563 0.303- 69 1.06 65 2.00 62 2.21 60 2.76 67 0.245 0.510 0.331- 70 0.98 68 1.55 68 0.101 0.645 0.330- 70 0.97 67 1.55 69 0.419 0.535 0.330- 66 1.06 70 0.151 0.552 0.317- 68 0.97 67 0.98 71 0.596 0.342 0.366- 65 0.99 72 0.349 0.457 0.398- 73 0.465 0.480 0.388- 65 1.91 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660858800 0.662966960 0.000640730 0.411062130 0.913030080 0.000559000 0.410988990 0.663080120 0.000599040 0.160835400 0.913053340 0.000882220 0.910851240 0.412890690 0.000686600 0.911142550 0.162720240 0.001047300 0.661059530 0.412873170 0.000713840 0.160997890 0.163020910 0.000677170 0.910930870 0.912999880 0.001077890 0.910658330 0.663142450 0.000559330 0.660832810 0.912966910 0.000810660 0.160892930 0.663048520 0.000521790 0.661042800 0.162750440 0.000893120 0.411143990 0.412821160 0.000648680 0.411082410 0.162772330 0.000817600 0.160975690 0.412864150 0.000479810 0.744447750 0.745791380 0.079722730 0.744690240 0.495491650 0.079702420 0.494455940 0.746127740 0.079584770 0.994525490 0.495760070 0.079395540 0.494561850 0.995784570 0.079937310 0.244691530 0.245904560 0.079711610 0.244546820 0.996232630 0.079629040 0.994976790 0.245550380 0.079886480 0.494510730 0.495801260 0.079531900 0.244373820 0.745787510 0.079632060 0.244478610 0.495693210 0.079342420 0.994641400 0.745592700 0.079742750 0.744884980 0.245387400 0.079892760 0.744483240 0.995711540 0.080056210 0.494590820 0.245669820 0.079817190 0.994951420 0.995091970 0.080341580 0.328351230 0.328231960 0.157210870 0.077829710 0.578326460 0.156747300 0.077809130 0.328288000 0.157328120 0.827900980 0.578110070 0.157162490 0.578149360 0.078757350 0.157791410 0.578031030 0.828665680 0.157573880 0.327858020 0.078904480 0.157615440 0.827731700 0.829163120 0.157507300 0.578545230 0.578314440 0.157089970 0.578998290 0.328218980 0.157261660 0.328007250 0.578527980 0.156829420 0.828541710 0.327824660 0.157569300 0.327408210 0.829968570 0.156985760 0.077912380 0.078531650 0.157773440 0.078452090 0.827831940 0.158046130 0.828335640 0.078342170 0.157944340 0.412649130 0.409855460 0.235371500 0.411756440 0.160736410 0.236844550 0.160656090 0.409855350 0.235286280 0.661763170 0.161210590 0.237050720 0.161399910 0.660760460 0.235947840 0.910896430 0.911684980 0.237145300 0.909293290 0.662150500 0.235445680 0.661001010 0.911858230 0.236921170 0.161275190 0.160785760 0.236832010 0.910750760 0.411286800 0.236594020 0.911304800 0.161322380 0.237072660 0.662008230 0.411182650 0.236728310 0.411339350 0.911895760 0.236683570 0.412026870 0.663051550 0.235027820 0.161564020 0.911807920 0.236859360 0.661342640 0.661643580 0.236605790 0.563926910 0.377037590 0.334518560 0.467169680 0.563303800 0.303388440 0.245006120 0.509710580 0.330587950 0.100818770 0.645165440 0.330294440 0.419232170 0.534803290 0.329504500 0.150942500 0.551618710 0.317347410 0.595754550 0.342285840 0.366259330 0.348647180 0.457417140 0.397516120 0.464609150 0.479501390 0.387969690 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66085880 0.66296696 0.00064073 0.41106213 0.91303008 0.00055900 0.41098899 0.66308012 0.00059904 0.16083540 0.91305334 0.00088222 0.91085124 0.41289069 0.00068660 0.91114255 0.16272024 0.00104730 0.66105953 0.41287317 0.00071384 0.16099789 0.16302091 0.00067717 0.91093087 0.91299988 0.00107789 0.91065833 0.66314245 0.00055933 0.66083281 0.91296691 0.00081066 0.16089293 0.66304852 0.00052179 0.66104280 0.16275044 0.00089312 0.41114399 0.41282116 0.00064868 0.41108241 0.16277233 0.00081760 0.16097569 0.41286415 0.00047981 0.74444775 0.74579138 0.07972273 0.74469024 0.49549165 0.07970242 0.49445594 0.74612774 0.07958477 0.99452549 0.49576007 0.07939554 0.49456185 0.99578457 0.07993731 0.24469153 0.24590456 0.07971161 0.24454682 0.99623263 0.07962904 0.99497679 0.24555038 0.07988648 0.49451073 0.49580126 0.07953190 0.24437382 0.74578751 0.07963206 0.24447861 0.49569321 0.07934242 0.99464140 0.74559270 0.07974275 0.74488498 0.24538740 0.07989276 0.74448324 0.99571154 0.08005621 0.49459082 0.24566982 0.07981719 0.99495142 0.99509197 0.08034158 0.32835123 0.32823196 0.15721087 0.07782971 0.57832646 0.15674730 0.07780913 0.32828800 0.15732812 0.82790098 0.57811007 0.15716249 0.57814936 0.07875735 0.15779141 0.57803103 0.82866568 0.15757388 0.32785802 0.07890448 0.15761544 0.82773170 0.82916312 0.15750730 0.57854523 0.57831444 0.15708997 0.57899829 0.32821898 0.15726166 0.32800725 0.57852798 0.15682942 0.82854171 0.32782466 0.15756930 0.32740821 0.82996857 0.15698576 0.07791238 0.07853165 0.15777344 0.07845209 0.82783194 0.15804613 0.82833564 0.07834217 0.15794434 0.41264913 0.40985546 0.23537150 0.41175644 0.16073641 0.23684455 0.16065609 0.40985535 0.23528628 0.66176317 0.16121059 0.23705072 0.16139991 0.66076046 0.23594784 0.91089643 0.91168498 0.23714530 0.90929329 0.66215050 0.23544568 0.66100101 0.91185823 0.23692117 0.16127519 0.16078576 0.23683201 0.91075076 0.41128680 0.23659402 0.91130480 0.16132238 0.23707266 0.66200823 0.41118265 0.23672831 0.41133935 0.91189576 0.23668357 0.41202687 0.66305155 0.23502782 0.16156402 0.91180792 0.23685936 0.66134264 0.66164358 0.23660579 0.56392691 0.37703759 0.33451856 0.46716968 0.56330380 0.30338844 0.24500612 0.50971058 0.33058795 0.10081877 0.64516544 0.33029444 0.41923217 0.53480329 0.32950450 0.15094250 0.55161871 0.31734741 0.59575455 0.34228584 0.36625933 0.34864718 0.45741714 0.39751612 0.46460915 0.47950139 0.38796969 position of ions in cartesian coordinates (Angst): 11.00199826 6.36550133 0.01861475 9.61874001 8.76649146 0.01624030 8.23234424 6.36658784 0.01740356 6.84463050 8.76671479 0.02563062 12.38735410 3.96438495 0.01994739 11.00377668 1.56236429 0.03042659 9.61784155 3.96421673 0.02073877 2.68866544 1.56525119 0.01967342 15.16056677 8.76620149 0.03131530 13.77247321 6.36718631 0.01624989 12.38757210 8.76588493 0.02355163 5.45937934 6.36628443 0.01515926 8.23111345 1.56265426 0.02594729 6.84676491 3.96371735 0.01884572 5.45994923 1.56286444 0.02375325 4.07341258 3.96413012 0.01393964 12.38787345 7.16074301 2.31613762 11.00303811 4.75748106 2.31554756 9.61810413 7.16397258 2.31212955 13.77442424 4.76005831 2.30663196 11.00323826 9.56106170 2.32237168 4.07602965 2.36106156 2.31581455 8.23383070 9.56536376 2.31341570 12.39240308 2.35766089 2.32089495 8.23103949 4.76045380 2.31059355 6.84358290 7.16070585 2.31350343 5.45835969 4.75941635 2.30508869 15.16064378 7.15883537 2.31671925 9.61875700 2.35609603 2.32107740 13.77368660 9.56036050 2.32582602 6.84533654 2.35880769 2.31888191 16.54716743 9.55441167 2.33411670 5.45993403 3.15153108 4.56735500 4.06881340 5.55282250 4.55388718 2.68250976 3.15206915 4.57076140 12.38357817 5.55074482 4.56594945 6.84647085 0.75619155 4.58422109 11.00223756 7.95646361 4.57790132 4.07233168 0.75760423 4.57910874 13.77340118 7.96123980 4.57596701 9.62012910 5.55270709 4.56384257 8.23876069 3.15140645 4.56883058 6.84362360 5.55475740 4.55627296 11.00323746 3.14762037 4.57776826 8.23083021 7.96897335 4.56081502 1.29914288 0.75402449 4.58369902 5.45883458 7.94845842 4.59162132 9.61795931 0.75220519 4.58866408 6.84701204 3.93524208 6.83810985 5.45613611 1.54331648 6.88090550 4.05319008 3.93524102 6.83563400 8.23056404 1.54786933 6.88689524 5.45231643 6.34431554 6.85485391 15.15289585 8.75357643 6.88964302 13.75184033 6.35766206 6.84026496 12.38329101 8.75523990 6.88313150 2.67934939 1.54379031 6.88054119 12.37734901 3.94898514 6.87362700 10.99782656 1.54894269 6.88753265 9.61898838 3.94798514 6.87752845 9.61552547 8.75560024 6.87622865 8.24369274 6.36631353 6.82812511 6.84580471 8.75475684 6.88133577 11.00002646 6.35279485 6.87396895 8.34228930 3.62014011 9.71857111 8.30210892 5.40858188 8.81416603 5.54191271 4.89400464 9.60437740 4.69420926 6.19457939 9.59585023 7.61263947 5.13493320 9.57290057 4.73135445 5.29638707 9.21970778 8.50251457 3.28646992 10.64071704 6.40108464 4.39190727 11.54880219 7.80916619 4.60395000 11.27145537 -------------------------------------------------------------------------------------------------------- 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 4614 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227601E+04 (-0.2538611E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.401890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847598 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -404304.82948005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92261355 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242678 eigenvalues EBANDS = 2475.28878526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.60135615 eV energy without entropy = 4227.60378293 energy(sigma->0) = 4227.60216507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4330484E+04 (-0.3928397E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.401890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847598 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -404304.82948005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92261355 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00235532 eigenvalues EBANDS = -1855.19958827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.88223527 eV energy without entropy = -102.88459060 energy(sigma->0) = -102.88302038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3230951E+03 (-0.3025462E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.401890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847598 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -404304.82948005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92261355 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00677803 eigenvalues EBANDS = -2178.29912556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.97734985 eV energy without entropy = -425.98412789 energy(sigma->0) = -425.97960920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8572543E+01 (-0.8468300E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.401890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847598 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -404304.82948005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92261355 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00995432 eigenvalues EBANDS = -2186.87484482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54989283 eV energy without entropy = -434.55984715 energy(sigma->0) = -434.55321093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2978203E+00 (-0.2969408E+00) number of electron 674.0000009 magnetization 69.7827527 augmentation part 188.6897663 magnetization 54.6502274 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.401890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98909E+01 rms(broyden)= 0.98905E+01 rms(prec ) = 0.99597E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847598 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -404304.82948005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92261355 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01026585 eigenvalues EBANDS = -2187.17297661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84771310 eV energy without entropy = -434.85797894 energy(sigma->0) = -434.85113504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9682 total energy-change (2. order) : 0.5721016E+02 (-0.1146770E+02) number of electron 674.0000010 magnetization 66.5724640 augmentation part 198.5270304 magnetization 47.9747840 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.138618 electrons x Angstroem Tr[quadrupol] -14364.331735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction 1.190345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67949E+01 rms(broyden)= 0.67947E+01 rms(prec ) = 0.70144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84210135 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403577.94672778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.32765421 PAW double counting = 52018.76945623 -50309.96366930 entropy T*S EENTRO = 0.00141296 eigenvalues EBANDS = -2776.37924521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.63755305 eV energy without entropy = -377.63896601 energy(sigma->0) = -377.63802404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) :-0.1516756E+03 (-0.1849307E+02) number of electron 674.0000010 magnetization 63.7908528 augmentation part 193.3298489 magnetization 51.9993947 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.444393 electrons x Angstroem Tr[quadrupol] -14384.971483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174799 eV added-field ion interaction -42.869927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95605E+01 rms(broyden)= 0.95602E+01 rms(prec ) = 0.11170E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 1.3738 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.60759144 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -404355.99540349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50399105 PAW double counting = 56957.49197352 -55293.33566488 entropy T*S EENTRO = -0.01819764 eigenvalues EBANDS = -2047.27893300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -529.31317851 eV energy without entropy = -529.29498087 energy(sigma->0) = -529.30711263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.7065775E+02 (-0.8613055E+01) number of electron 674.0000010 magnetization 62.3662118 augmentation part 199.2347427 magnetization 49.1009099 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.416552 electrons x Angstroem Tr[quadrupol] -14379.237087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.170840 eV added-field ion interaction 71.221860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70653E+01 rms(broyden)= 0.70647E+01 rms(prec ) = 0.89233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7826 1.6394 0.4755 0.2329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.70333820 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403853.12373050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85909506 PAW double counting = 59931.72060924 -58301.10464012 entropy T*S EENTRO = -0.00782535 eigenvalues EBANDS = -2564.41374015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.65542913 eV energy without entropy = -458.64760378 energy(sigma->0) = -458.65282068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.2043710E+02 (-0.4223948E+01) number of electron 674.0000009 magnetization 60.2363197 augmentation part 200.6141522 magnetization 49.6067100 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.012288 electrons x Angstroem Tr[quadrupol] -14367.682274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.118462 eV added-field ion interaction -53.303293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63724E+01 rms(broyden)= 0.63719E+01 rms(prec ) = 0.88890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7887 2.0077 0.7158 0.3027 0.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.23056326 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403651.81153174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.34795393 PAW double counting = 60871.22597491 -59250.47887556 entropy T*S EENTRO = 0.00142066 eigenvalues EBANDS = -2611.44530142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -438.21833149 eV energy without entropy = -438.21975215 energy(sigma->0) = -438.21880504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10420 total energy-change (2. order) : 0.4073090E+02 (-0.4430136E+01) number of electron 674.0000010 magnetization 58.0084550 augmentation part 201.1094467 magnetization 40.3363874 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.072891 electrons x Angstroem Tr[quadrupol] -14380.988644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033675 eV added-field ion interaction 34.821869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44902E+01 rms(broyden)= 0.44898E+01 rms(prec ) = 0.54024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7510 2.2363 0.7902 0.3596 0.2611 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.44051233 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403891.55224920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.74198920 PAW double counting = 61737.55926462 -60123.75096348 entropy T*S EENTRO = 0.00645654 eigenvalues EBANDS = -2412.64390681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.48743232 eV energy without entropy = -397.49388886 energy(sigma->0) = -397.48958450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9609 total energy-change (2. order) : 0.1974780E+02 (-0.7798399E+00) number of electron 674.0000010 magnetization 57.0226455 augmentation part 200.8804159 magnetization 41.8309855 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.122221 electrons x Angstroem Tr[quadrupol] -14380.560338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction 1.778853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28544E+01 rms(broyden)= 0.28544E+01 rms(prec ) = 0.32523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 1.9548 0.8087 0.8087 0.2834 0.2834 0.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43073428 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403959.45583385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.59566759 PAW double counting = 62329.02332715 -60718.63432907 entropy T*S EENTRO = 0.01150728 eigenvalues EBANDS = -2289.42217017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.73963231 eV energy without entropy = -377.75113959 energy(sigma->0) = -377.74346807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.3007899E+01 (-0.5314871E+00) number of electron 674.0000010 magnetization 55.9748653 augmentation part 201.0010988 magnetization 40.5781788 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.122852 electrons x Angstroem Tr[quadrupol] -14378.327872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction 0.321874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22245E+01 rms(broyden)= 0.22244E+01 rms(prec ) = 0.26318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6680 1.8587 0.8963 0.8963 0.3837 0.2653 0.2653 0.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97375062 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403913.37099887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.04900361 PAW double counting = 61722.24669732 -60103.45713446 entropy T*S EENTRO = -0.00878804 eigenvalues EBANDS = -2340.87572784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.73173319 eV energy without entropy = -374.72294514 energy(sigma->0) = -374.72880384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.4162183E+00 (-0.2511617E+00) number of electron 674.0000010 magnetization 54.7026497 augmentation part 200.8398610 magnetization 38.6312618 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.046603 electrons x Angstroem Tr[quadrupol] -14377.390992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -0.400193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13781E+01 rms(broyden)= 0.13780E+01 rms(prec ) = 0.14639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.9408 0.9263 0.9263 0.6096 0.2751 0.2751 0.1105 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25206231 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403900.12580531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.03623696 PAW double counting = 61627.04711211 -60006.22603827 entropy T*S EENTRO = -0.00107350 eigenvalues EBANDS = -2353.00947364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.31551485 eV energy without entropy = -374.31444136 energy(sigma->0) = -374.31515702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) :-0.2552847E+01 (-0.1156825E+00) number of electron 674.0000010 magnetization 53.2601970 augmentation part 200.8332211 magnetization 37.1653187 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.265280 electrons x Angstroem Tr[quadrupol] -14377.274966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002059 eV added-field ion interaction -3.069516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11876E+01 rms(broyden)= 0.11875E+01 rms(prec ) = 0.12928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6325 1.9789 0.9557 0.9557 0.5915 0.1106 0.3098 0.3098 0.2402 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58074406 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403904.31587677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61460152 PAW double counting = 61760.78221270 -60140.93323186 entropy T*S EENTRO = -0.01648888 eigenvalues EBANDS = -2345.29178662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86836136 eV energy without entropy = -376.85187248 energy(sigma->0) = -376.86286506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.4489037E+01 (-0.9892444E-01) number of electron 674.0000010 magnetization 50.6841406 augmentation part 200.7639675 magnetization 34.4025895 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.294025 electrons x Angstroem Tr[quadrupol] -14377.638941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002529 eV added-field ion interaction -2.524856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11402E+01 rms(broyden)= 0.11402E+01 rms(prec ) = 0.12914E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6731 2.0100 1.0812 1.0812 0.6369 0.6369 0.4204 0.2736 0.2736 0.1105 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12493341 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403919.20544732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.69761620 PAW double counting = 61819.16394081 -60199.40765488 entropy T*S EENTRO = -0.00042341 eigenvalues EBANDS = -2332.44182720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.35739792 eV energy without entropy = -381.35697450 energy(sigma->0) = -381.35725678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.6142993E+01 (-0.2640783E+00) number of electron 674.0000010 magnetization 47.6859510 augmentation part 200.4675322 magnetization 32.1602268 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.116327 electrons x Angstroem Tr[quadrupol] -14378.390838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -1.346001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10301E+01 rms(broyden)= 0.10300E+01 rms(prec ) = 0.10838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 2.0821 1.3896 1.3896 0.9547 0.5654 0.5654 0.1105 0.2784 0.2784 0.2312 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30592167 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403953.65220900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.06714543 PAW double counting = 61802.72890283 -60181.89472905 entropy T*S EENTRO = 0.00071705 eigenvalues EBANDS = -2302.76760480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.50039138 eV energy without entropy = -387.50110844 energy(sigma->0) = -387.50063040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.5198925E+01 (-0.1642146E+00) number of electron 674.0000010 magnetization 46.0870619 augmentation part 200.2556090 magnetization 31.2603475 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.009677 electrons x Angstroem Tr[quadrupol] -14378.898233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.111971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88928E+00 rms(broyden)= 0.88925E+00 rms(prec ) = 0.95096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.1054 1.4297 1.4297 1.0254 0.5168 0.5168 0.4716 0.1105 0.2755 0.2755 0.2407 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76428658 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403979.61115569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.92906233 PAW double counting = 61760.08684963 -60138.16195001 entropy T*S EENTRO = -0.00244245 eigenvalues EBANDS = -2281.41543099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.69931612 eV energy without entropy = -392.69687367 energy(sigma->0) = -392.69850197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) :-0.1121005E+01 (-0.3790913E-01) number of electron 674.0000010 magnetization 43.6183185 augmentation part 200.2049727 magnetization 29.0839248 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.032025 electrons x Angstroem Tr[quadrupol] -14378.827232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.370552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75743E+00 rms(broyden)= 0.75742E+00 rms(prec ) = 0.79227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 1.9516 1.9516 1.0991 1.0991 0.6939 0.6939 0.5672 0.1105 0.2761 0.2761 0.2897 0.2272 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28173668 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403981.95076515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.44919574 PAW double counting = 61715.66974905 -60093.11834455 entropy T*S EENTRO = -0.00227706 eigenvalues EBANDS = -2279.86108045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.82032125 eV energy without entropy = -393.81804419 energy(sigma->0) = -393.81956223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.2777575E+01 (-0.6929845E-01) number of electron 674.0000010 magnetization 41.7399299 augmentation part 200.1786707 magnetization 27.9661215 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.076332 electrons x Angstroem Tr[quadrupol] -14378.770599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -0.427736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66706E+00 rms(broyden)= 0.66705E+00 rms(prec ) = 0.71035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7257 2.1503 2.1503 0.9930 0.9930 0.7978 0.7978 0.5275 0.4027 0.1105 0.2785 0.2785 0.2510 0.2045 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22441232 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403980.40863092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.77159804 PAW double counting = 61610.96758798 -59987.10137098 entropy T*S EENTRO = -0.00393310 eigenvalues EBANDS = -2283.75902416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.59789633 eV energy without entropy = -396.59396323 energy(sigma->0) = -396.59658530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11079 total energy-change (2. order) :-0.2131695E+01 (-0.4026891E-01) number of electron 674.0000010 magnetization 40.9929710 augmentation part 200.1601006 magnetization 27.9237127 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.105275 electrons x Angstroem Tr[quadrupol] -14378.749304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -3.730910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60071E+00 rms(broyden)= 0.60070E+00 rms(prec ) = 0.63116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.1519 2.1519 1.0014 1.0014 0.8430 0.8430 0.4651 0.4651 0.1105 0.2823 0.2823 0.2525 0.2525 0.2141 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92108444 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403981.48638443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.23927957 PAW double counting = 61555.01087458 -59930.44288826 entropy T*S EENTRO = -0.01346513 eigenvalues EBANDS = -2280.66955674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.72959149 eV energy without entropy = -398.71612636 energy(sigma->0) = -398.72510311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.7563406E+00 (-0.7697748E-02) number of electron 674.0000010 magnetization 38.3516261 augmentation part 200.1548189 magnetization 25.6169201 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.113077 electrons x Angstroem Tr[quadrupol] -14378.811277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -5.694324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57627E+00 rms(broyden)= 0.57627E+00 rms(prec ) = 0.59788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7583 2.2454 2.2454 1.1617 1.1617 1.0044 1.0044 0.5474 0.5474 0.5647 0.1105 0.2770 0.2770 0.3177 0.2476 0.2040 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.95762063 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403982.60502381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.60705080 PAW double counting = 61553.68602015 -59929.12118507 entropy T*S EENTRO = -0.01814226 eigenvalues EBANDS = -2277.70373706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.48593213 eV energy without entropy = -399.46778987 energy(sigma->0) = -399.47988471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12183 total energy-change (2. order) :-0.2144637E+01 (-0.5034673E-01) number of electron 674.0000010 magnetization 33.4404991 augmentation part 200.1339375 magnetization 21.8500440 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.113008 electrons x Angstroem Tr[quadrupol] -14379.188236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -6.365197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55268E+00 rms(broyden)= 0.55268E+00 rms(prec ) = 0.56927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8171 3.3166 2.0290 1.4077 1.4077 0.9551 0.9551 0.6630 0.6004 0.6004 0.1105 0.3610 0.2775 0.2775 0.2674 0.2433 0.2033 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28674750 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403987.66056518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91750122 PAW double counting = 61561.67791940 -59937.37907516 entropy T*S EENTRO = -0.02110411 eigenvalues EBANDS = -2272.16345751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.63056937 eV energy without entropy = -401.60946526 energy(sigma->0) = -401.62353467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13788 total energy-change (2. order) :-0.3607918E+01 (-0.1395651E+00) number of electron 674.0000010 magnetization 27.8462151 augmentation part 200.0798227 magnetization 18.0861058 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.117838 electrons x Angstroem Tr[quadrupol] -14379.633920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction -5.934078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52114E+00 rms(broyden)= 0.52112E+00 rms(prec ) = 0.54989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 4.9684 2.0939 1.5064 1.5064 0.9088 0.9088 0.7400 0.6514 0.6514 0.5011 0.1105 0.2770 0.2770 0.3215 0.2565 0.2368 0.2041 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71783427 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403989.92862405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.08311476 PAW double counting = 61527.30372082 -59903.11110857 entropy T*S EENTRO = -0.01357715 eigenvalues EBANDS = -2271.00131204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.23848748 eV energy without entropy = -405.22491032 energy(sigma->0) = -405.23396176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14147 total energy-change (2. order) :-0.3784514E+01 (-0.1499439E+00) number of electron 674.0000010 magnetization 23.1572561 augmentation part 199.9867088 magnetization 15.6160248 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.145472 electrons x Angstroem Tr[quadrupol] -14379.814117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000619 eV added-field ion interaction -6.891614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61494E+00 rms(broyden)= 0.61493E+00 rms(prec ) = 0.66902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 6.7174 2.0863 1.5719 1.5719 0.9483 0.9483 0.6645 0.6645 0.6672 0.5352 0.1105 0.3668 0.2775 0.2775 0.2827 0.2504 0.2165 0.2042 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.76008516 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403981.12171148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.01625615 PAW double counting = 61444.48134054 -59820.10254149 entropy T*S EENTRO = -0.02402813 eigenvalues EBANDS = -2279.74386658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02300134 eV energy without entropy = -408.99897321 energy(sigma->0) = -409.01499196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13267 total energy-change (2. order) :-0.1952332E+01 (-0.7869591E-01) number of electron 674.0000010 magnetization 21.6420328 augmentation part 199.9733705 magnetization 16.1863123 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.163386 electrons x Angstroem Tr[quadrupol] -14379.955252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction -6.277820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58502E+00 rms(broyden)= 0.58501E+00 rms(prec ) = 0.62582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 7.0290 2.0750 1.5926 1.5926 0.9765 0.9765 0.6747 0.6747 0.6190 0.4333 0.4333 0.1105 0.2782 0.2782 0.2922 0.2542 0.2196 0.2055 0.2019 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.37371700 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403968.80103673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21356466 PAW double counting = 61392.43998611 -59768.27353601 entropy T*S EENTRO = -0.02895940 eigenvalues EBANDS = -2292.61053371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97533359 eV energy without entropy = -410.94637419 energy(sigma->0) = -410.96568046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.8287833E+00 (-0.7523872E-02) number of electron 674.0000010 magnetization 22.8123756 augmentation part 199.9684828 magnetization 18.1756179 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.169564 electrons x Angstroem Tr[quadrupol] -14379.971947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000841 eV added-field ion interaction -6.009299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58883E+00 rms(broyden)= 0.58883E+00 rms(prec ) = 0.62599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 6.9254 2.0802 1.5439 1.5439 0.9320 0.9320 0.5758 0.6485 0.6485 0.6278 0.5524 0.5524 0.1105 0.2775 0.2775 0.3128 0.2575 0.2375 0.2039 0.2121 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.64217782 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403963.40453872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35771924 PAW double counting = 61385.21542375 -59761.28242488 entropy T*S EENTRO = -0.02538183 eigenvalues EBANDS = -2298.01855677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80411691 eV energy without entropy = -411.77873508 energy(sigma->0) = -411.79565630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) : 0.1485806E+00 (-0.3135241E-02) number of electron 674.0000010 magnetization 25.4488446 augmentation part 199.9779428 magnetization 20.0550670 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.163057 electrons x Angstroem Tr[quadrupol] -14380.013437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction -5.778709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54839E+00 rms(broyden)= 0.54838E+00 rms(prec ) = 0.58023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 6.7527 1.8138 2.0547 1.5051 1.5051 0.9095 0.9095 0.6249 0.6249 0.6736 0.6736 0.6373 0.1105 0.3544 0.2771 0.2771 0.3141 0.2544 0.2421 0.2040 0.2121 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87283148 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403968.40901228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53161480 PAW double counting = 61391.94376443 -59767.83337084 entropy T*S EENTRO = -0.02988066 eigenvalues EBANDS = -2293.44294775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.65553634 eV energy without entropy = -411.62565568 energy(sigma->0) = -411.64557612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) : 0.3656738E+00 (-0.8142397E-02) number of electron 674.0000010 magnetization 27.7300451 augmentation part 199.9796609 magnetization 20.7500167 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.155044 electrons x Angstroem Tr[quadrupol] -14380.104289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction -5.494709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50655E+00 rms(broyden)= 0.50655E+00 rms(prec ) = 0.53478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 6.6303 2.9566 2.0314 1.4916 1.4916 0.9287 0.9287 0.7010 0.7010 0.6590 0.6590 0.6341 0.4175 0.1105 0.3217 0.2772 0.2772 0.2558 0.2558 0.2349 0.2040 0.2116 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.15690630 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403976.35523821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01771949 PAW double counting = 61425.72870427 -59801.68105684 entropy T*S EENTRO = -0.02478694 eigenvalues EBANDS = -2285.84357510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28986253 eV energy without entropy = -411.26507560 energy(sigma->0) = -411.28160022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) : 0.7529614E-01 (-0.4601752E-02) number of electron 674.0000010 magnetization 32.8690997 augmentation part 199.9878242 magnetization 24.7322308 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.157453 electrons x Angstroem Tr[quadrupol] -14380.103664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000725 eV added-field ion interaction -6.049885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48586E+00 rms(broyden)= 0.48586E+00 rms(prec ) = 0.51209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 6.4142 5.4321 1.9863 1.4691 1.4691 1.0612 1.0612 0.7657 0.7657 0.6591 0.6591 0.5676 0.5676 0.1105 0.3559 0.2773 0.2773 0.3051 0.2558 0.2403 0.2121 0.2040 0.1771 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.60170835 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403979.00595016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22063960 PAW double counting = 61457.82702301 -59834.07331114 entropy T*S EENTRO = -0.01459694 eigenvalues EBANDS = -2282.48154359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21456640 eV energy without entropy = -411.19996946 energy(sigma->0) = -411.20970075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12555 total energy-change (2. order) : 0.2019105E+00 (-0.1516801E-01) number of electron 674.0000010 magnetization 31.5879707 augmentation part 200.0115657 magnetization 21.7652733 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.164646 electrons x Angstroem Tr[quadrupol] -14380.093820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction -6.817482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60780E+00 rms(broyden)= 0.60779E+00 rms(prec ) = 0.62385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9983 6.6178 4.4728 1.9917 1.4644 1.4644 1.0516 1.0516 0.7734 0.7734 0.6641 0.6641 0.5955 0.5536 0.2222 0.1105 0.3533 0.2773 0.2773 0.3050 0.2556 0.2405 0.2121 0.2040 0.1769 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83404300 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403978.26981827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78491766 PAW double counting = 61523.59275839 -59900.74881921 entropy T*S EENTRO = -0.00824235 eigenvalues EBANDS = -2281.90895959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01265590 eV energy without entropy = -411.00441355 energy(sigma->0) = -411.00990845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10060 total energy-change (2. order) :-0.2790880E+00 (-0.1020866E-02) number of electron 674.0000010 magnetization 20.0368523 augmentation part 200.0088858 magnetization 10.5321744 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.161758 electrons x Angstroem Tr[quadrupol] -14380.058509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction -6.697895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56774E+00 rms(broyden)= 0.56774E+00 rms(prec ) = 0.58473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 8.7002 2.0162 2.0162 1.9880 1.5050 1.5050 1.1686 1.1686 0.8082 0.8082 0.6605 0.6605 0.5891 0.5891 0.1105 0.3837 0.2772 0.2772 0.3174 0.2898 0.2541 0.2408 0.2121 0.2040 0.1768 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95365803 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403976.13501983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43289208 PAW double counting = 61508.67559599 -59885.70191143 entropy T*S EENTRO = -0.00852603 eigenvalues EBANDS = -2284.21989722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29174392 eV energy without entropy = -411.28321790 energy(sigma->0) = -411.28890191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16015 total energy-change (2. order) :-0.1128108E+01 (-0.8275765E-01) number of electron 674.0000010 magnetization 11.7858127 augmentation part 200.0518317 magnetization 6.9450338 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134351 electrons x Angstroem Tr[quadrupol] -14379.378870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -5.162228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54411E+00 rms(broyden)= 0.54408E+00 rms(prec ) = 0.55131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 13.3468 2.2281 2.2281 2.0263 1.5156 1.5156 1.2876 1.2876 0.7754 0.7754 0.6745 0.6745 0.6141 0.6141 0.4845 0.1105 0.2772 0.2772 0.3439 0.3105 0.2613 0.2613 0.2401 0.2121 0.2040 0.1766 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.48956267 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403929.71279676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78801461 PAW double counting = 61381.37285525 -59758.51018869 entropy T*S EENTRO = -0.03049281 eigenvalues EBANDS = -2331.52827025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41985151 eV energy without entropy = -412.38935870 energy(sigma->0) = -412.40968724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15277 total energy-change (2. order) :-0.1983482E+00 (-0.2992009E-01) number of electron 674.0000010 magnetization 6.3562164 augmentation part 200.0726759 magnetization 4.6765396 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.100630 electrons x Angstroem Tr[quadrupol] -14378.776152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -2.365341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51201E+00 rms(broyden)= 0.51198E+00 rms(prec ) = 0.51957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 16.1441 2.2051 2.2051 2.0586 1.5695 1.5695 1.2598 1.2598 0.7433 0.7433 0.6595 0.6595 0.6450 0.6450 0.4945 0.1105 0.2772 0.2772 0.3268 0.3268 0.2946 0.2619 0.2040 0.2122 0.2340 0.2340 0.1767 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28668087 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403894.84177514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33417887 PAW double counting = 61310.50040355 -59687.86229507 entropy T*S EENTRO = 0.00783437 eigenvalues EBANDS = -2368.75469165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61819972 eV energy without entropy = -412.62603409 energy(sigma->0) = -412.62081118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13448 total energy-change (2. order) :-0.9413671E+00 (-0.1085962E-01) number of electron 674.0000010 magnetization 5.8500044 augmentation part 200.0966520 magnetization 4.8559062 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.086638 electrons x Angstroem Tr[quadrupol] -14378.364183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction -2.036439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31313E+00 rms(broyden)= 0.31312E+00 rms(prec ) = 0.32099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 16.2027 2.2090 2.2090 2.0586 1.5704 1.5704 1.2565 1.2565 0.7391 0.7391 0.6686 0.6686 0.6287 0.6287 0.4908 0.1105 0.2773 0.2773 0.3211 0.3211 0.2958 0.2649 0.2040 0.2123 0.2347 0.2282 0.1815 0.1768 0.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61565932 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403875.32288849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30160190 PAW double counting = 61272.59763182 -59649.93777781 entropy T*S EENTRO = 0.01239905 eigenvalues EBANDS = -2388.53765706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55956678 eV energy without entropy = -413.57196583 energy(sigma->0) = -413.56369979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.2161174E+00 (-0.5415866E-03) number of electron 674.0000010 magnetization 6.3089546 augmentation part 200.0958417 magnetization 5.4036303 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.085693 electrons x Angstroem Tr[quadrupol] -14378.281759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -2.014237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28055E+00 rms(broyden)= 0.28055E+00 rms(prec ) = 0.28678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 16.0208 2.2612 2.2612 2.0347 1.5629 1.5629 1.2638 1.2638 0.7286 0.7286 0.6619 0.6619 0.6346 0.6346 0.4354 0.4354 0.4894 0.1105 0.3393 0.2772 0.2772 0.3100 0.2712 0.2593 0.2397 0.2120 0.2040 0.1767 0.1819 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63786625 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403872.15802548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06832297 PAW double counting = 61275.17760638 -59652.54093070 entropy T*S EENTRO = 0.00989536 eigenvalues EBANDS = -2391.68188346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77568421 eV energy without entropy = -413.78557956 energy(sigma->0) = -413.77898266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) :-0.9629163E-01 (-0.2966957E-03) number of electron 674.0000010 magnetization 4.3092711 augmentation part 200.0983903 magnetization 3.3658798 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.084465 electrons x Angstroem Tr[quadrupol] -14378.216997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -1.985383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27304E+00 rms(broyden)= 0.27304E+00 rms(prec ) = 0.27958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 19.1282 2.2823 2.2823 1.9243 1.9243 1.6382 1.2910 1.2910 0.9884 0.9884 0.6939 0.6939 0.6662 0.6662 0.6364 0.6364 0.5046 0.1105 0.3623 0.2772 0.2772 0.3329 0.3055 0.2575 0.2526 0.2408 0.2121 0.2040 0.1821 0.1766 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66672713 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403869.99911275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94883951 PAW double counting = 61291.96044525 -59669.45802398 entropy T*S EENTRO = 0.01115486 eigenvalues EBANDS = -2393.71347034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87197583 eV energy without entropy = -413.88313070 energy(sigma->0) = -413.87569412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14915 total energy-change (2. order) :-0.6988533E+00 (-0.5453098E-02) number of electron 674.0000010 magnetization 2.3890018 augmentation part 200.1656655 magnetization 1.8562122 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.043202 electrons x Angstroem Tr[quadrupol] -14377.338333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -0.757678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15093E+00 rms(broyden)= 0.15093E+00 rms(prec ) = 0.15702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 20.8922 2.0619 2.0619 2.1511 2.1511 1.5495 1.4082 1.4082 1.0256 1.0256 0.7168 0.7168 0.6447 0.6447 0.6458 0.6458 0.5607 0.4574 0.1105 0.3583 0.2772 0.2772 0.3114 0.2917 0.2539 0.2539 0.2404 0.2121 0.2040 0.1822 0.1766 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89458538 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403834.30505405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92330967 PAW double counting = 61364.01327414 -59742.60451847 entropy T*S EENTRO = 0.00283071 eigenvalues EBANDS = -2429.20672098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57082911 eV energy without entropy = -414.57365982 energy(sigma->0) = -414.57177268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13554 total energy-change (2. order) :-0.4621110E+00 (-0.2365896E-02) number of electron 674.0000010 magnetization 1.3717576 augmentation part 200.1891780 magnetization 1.2159008 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.029625 electrons x Angstroem Tr[quadrupol] -14376.867530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -0.254400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11641E+00 rms(broyden)= 0.11641E+00 rms(prec ) = 0.12413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 21.5316 2.2738 2.2738 1.9714 1.9714 1.5597 1.4601 1.4601 1.0618 1.0618 0.7637 0.7637 0.6528 0.6528 0.6477 0.6477 0.6315 0.4530 0.1105 0.3615 0.2772 0.2772 0.3133 0.3065 0.2579 0.2579 0.2040 0.2121 0.2376 0.2339 0.1821 0.1766 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39789241 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403815.92032927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35694813 PAW double counting = 61369.12695555 -59747.92243114 entropy T*S EENTRO = -0.00144475 eigenvalues EBANDS = -2447.78199554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03294012 eV energy without entropy = -415.03149537 energy(sigma->0) = -415.03245854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12683 total energy-change (2. order) :-0.4109776E+00 (-0.1571191E-02) number of electron 674.0000010 magnetization 1.0760025 augmentation part 200.1980608 magnetization 1.1254516 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.006429 electrons x Angstroem Tr[quadrupol] -14376.387008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.266224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10605E+00 rms(broyden)= 0.10605E+00 rms(prec ) = 0.11527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 21.6522 2.3258 2.3258 1.9542 1.9542 1.5002 1.5002 1.5604 1.1045 1.1045 0.7997 0.7997 0.6572 0.6572 0.6716 0.6269 0.6269 0.4443 0.4443 0.1105 0.3614 0.2772 0.2772 0.3170 0.2959 0.2567 0.2524 0.2409 0.2121 0.2040 0.1767 0.1814 0.1811 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91854158 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403800.91135457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89822751 PAW double counting = 61371.45997309 -59750.27990016 entropy T*S EENTRO = -0.00132227 eigenvalues EBANDS = -2463.23954735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44391769 eV energy without entropy = -415.44259542 energy(sigma->0) = -415.44347693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12168 total energy-change (2. order) :-0.3205215E+00 (-0.1432429E-02) number of electron 674.0000010 magnetization 1.2078285 augmentation part 200.1985869 magnetization 1.3043629 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.029689 electrons x Angstroem Tr[quadrupol] -14376.021088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.672235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76478E-01 rms(broyden)= 0.76476E-01 rms(prec ) = 0.86928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 21.9349 2.4997 2.4997 1.9139 1.9139 1.4791 1.4791 1.3539 1.3539 1.0853 0.8872 0.8872 0.7752 0.7050 0.7050 0.6559 0.6559 0.5990 0.5146 0.1105 0.3636 0.3426 0.2772 0.2772 0.3085 0.2817 0.2531 0.2531 0.2407 0.2121 0.2040 0.1821 0.1766 0.1698 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32452780 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403788.36761955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55453428 PAW double counting = 61374.55438109 -59753.31964818 entropy T*S EENTRO = -0.00170571 eigenvalues EBANDS = -2477.22037341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76443920 eV energy without entropy = -415.76273349 energy(sigma->0) = -415.76387063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12969 total energy-change (2. order) :-0.1362209E+00 (-0.2920715E-02) number of electron 674.0000010 magnetization 0.9421347 augmentation part 200.1996108 magnetization 0.9772136 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.036386 electrons x Angstroem Tr[quadrupol] -14375.344334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.266577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70134E-01 rms(broyden)= 0.70133E-01 rms(prec ) = 0.72941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 22.4015 2.5305 2.5305 1.9256 1.9256 1.6924 1.6924 1.3798 1.3798 0.9611 0.9611 0.7340 0.7340 0.7911 0.7911 0.6497 0.6497 0.5344 0.5344 0.4671 0.1105 0.3725 0.2772 0.2772 0.3219 0.3043 0.2778 0.2408 0.2537 0.2522 0.2121 0.2040 0.1821 0.1766 0.1695 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91885709 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403768.60663601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38680286 PAW double counting = 61383.43058901 -59762.13516475 entropy T*S EENTRO = -0.00193022 eigenvalues EBANDS = -2497.60464261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90066014 eV energy without entropy = -415.89872993 energy(sigma->0) = -415.90001674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11746 total energy-change (2. order) : 0.9729201E-02 (-0.1032580E-02) number of electron 674.0000010 magnetization 0.6506798 augmentation part 200.2017413 magnetization 0.7082270 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.037618 electrons x Angstroem Tr[quadrupol] -14374.921706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 2.231088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63700E-01 rms(broyden)= 0.63699E-01 rms(prec ) = 0.65438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 22.7677 2.5166 2.5166 2.4000 1.9446 1.9446 1.3751 1.3751 1.4430 1.0295 1.0295 0.7816 0.7816 0.8184 0.6597 0.6597 0.7162 0.6235 0.6235 0.4913 0.1105 0.3787 0.3526 0.2772 0.2772 0.3106 0.2981 0.2702 0.2408 0.2533 0.2506 0.2121 0.2040 0.1821 0.1766 0.1695 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88336493 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403755.98686050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37179836 PAW double counting = 61380.68545518 -59759.30942593 entropy T*S EENTRO = -0.00174663 eigenvalues EBANDS = -2510.24498083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89093094 eV energy without entropy = -415.88918431 energy(sigma->0) = -415.89034873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11276 total energy-change (2. order) :-0.1098979E+00 (-0.6060003E-03) number of electron 674.0000010 magnetization 0.4452282 augmentation part 200.1999227 magnetization 0.5230873 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.039654 electrons x Angstroem Tr[quadrupol] -14374.656540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 2.351814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59849E-01 rms(broyden)= 0.59848E-01 rms(prec ) = 0.65190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 22.9713 3.0837 2.5440 2.5440 1.9680 1.9680 1.4440 1.4440 1.3946 1.1068 1.1068 0.8248 0.8248 0.7696 0.6793 0.6793 0.6516 0.6516 0.6294 0.5390 0.4643 0.1105 0.3700 0.2772 0.2772 0.3319 0.3103 0.2889 0.2040 0.2121 0.2407 0.2568 0.2536 0.2485 0.1821 0.1766 0.1695 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.00408650 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403747.68248949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26661231 PAW double counting = 61367.48105594 -59745.92627480 entropy T*S EENTRO = -0.00116717 eigenvalues EBANDS = -2518.85411662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00082885 eV energy without entropy = -415.99966168 energy(sigma->0) = -416.00043979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12224 total energy-change (2. order) :-0.9698761E-01 (-0.1223558E-02) number of electron 674.0000010 magnetization 0.3910280 augmentation part 200.1978530 magnetization 0.4631014 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.033492 electrons x Angstroem Tr[quadrupol] -14374.188530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.986352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52390E-01 rms(broyden)= 0.52390E-01 rms(prec ) = 0.56666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 23.0472 4.1750 1.9616 1.9616 2.2529 2.2529 1.4993 1.4993 1.5994 1.2093 1.2093 0.8513 0.8513 0.7220 0.7220 0.7410 0.6624 0.6624 0.6179 0.6179 0.4875 0.1105 0.3997 0.3640 0.2772 0.2772 0.3250 0.3054 0.2826 0.2040 0.2121 0.2533 0.2533 0.2409 0.2468 0.1821 0.1766 0.1695 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.63863734 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403734.26406943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16495664 PAW double counting = 61359.35837981 -59737.63722536 entropy T*S EENTRO = -0.00050055 eigenvalues EBANDS = -2532.06945939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09781646 eV energy without entropy = -416.09731591 energy(sigma->0) = -416.09764961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12263 total energy-change (2. order) :-0.1025298E+00 (-0.9986781E-03) number of electron 674.0000010 magnetization 0.3380827 augmentation part 200.1991818 magnetization 0.3842690 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.016082 electrons x Angstroem Tr[quadrupol] -14373.692187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.857836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41659E-01 rms(broyden)= 0.41658E-01 rms(prec ) = 0.50446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 23.1512 5.4067 2.3870 2.3870 1.9390 1.9390 1.9051 1.3909 1.3909 1.1425 1.1425 0.9742 0.9742 0.7733 0.7733 0.7372 0.6734 0.6734 0.6426 0.6426 0.5341 0.4615 0.1105 0.3571 0.3571 0.2772 0.2772 0.3104 0.3034 0.2819 0.2040 0.2121 0.2539 0.2520 0.2408 0.2448 0.1821 0.1766 0.1695 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51014693 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403720.39319283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02871793 PAW double counting = 61365.38999073 -59743.66142696 entropy T*S EENTRO = -0.00084019 eigenvalues EBANDS = -2544.78520638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20034629 eV energy without entropy = -416.19950609 energy(sigma->0) = -416.20006622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11875 total energy-change (2. order) :-0.1271773E+00 (-0.6947646E-03) number of electron 674.0000010 magnetization 0.2623574 augmentation part 200.1974723 magnetization 0.2685230 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.001561 electrons x Angstroem Tr[quadrupol] -14373.410958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.078613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30745E-01 rms(broyden)= 0.30744E-01 rms(prec ) = 0.39119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 23.2055 6.5849 2.4969 2.4969 1.9376 1.9376 1.9971 1.3915 1.3915 1.1444 1.1444 1.0196 1.0196 0.7872 0.7872 0.6779 0.6779 0.6779 0.6285 0.6285 0.5306 0.5306 0.4333 0.1105 0.3860 0.3479 0.2772 0.2772 0.3106 0.3022 0.2788 0.2040 0.2121 0.2530 0.2530 0.2409 0.2433 0.1821 0.1766 0.1695 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73093100 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403712.06094264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87817200 PAW double counting = 61365.57885795 -59743.81620429 entropy T*S EENTRO = -0.00079551 eigenvalues EBANDS = -2552.34900662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32752364 eV energy without entropy = -416.32672812 energy(sigma->0) = -416.32725846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.5451723E-01 (-0.1435076E-03) number of electron 674.0000010 magnetization 0.1217652 augmentation part 200.1960155 magnetization 0.1191156 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.005258 electrons x Angstroem Tr[quadrupol] -14373.336619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.249099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22742E-01 rms(broyden)= 0.22741E-01 rms(prec ) = 0.28025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 23.2137 8.2907 2.5777 2.5777 1.9369 1.9369 2.0198 1.4015 1.4015 1.3229 1.3229 1.0342 1.0342 0.8064 0.8064 0.7131 0.7131 0.6649 0.6649 0.6628 0.6213 0.6213 0.4679 0.1105 0.3910 0.3635 0.2772 0.2772 0.3265 0.3060 0.2962 0.2743 0.2040 0.2121 0.2529 0.2529 0.2409 0.2433 0.1821 0.1766 0.1695 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40321861 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403709.90328617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81489717 PAW double counting = 61366.99511307 -59745.24503968 entropy T*S EENTRO = -0.00097878 eigenvalues EBANDS = -2554.15742956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38204087 eV energy without entropy = -416.38106209 energy(sigma->0) = -416.38171461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.8436360E-01 (-0.1409387E-03) number of electron 674.0000010 magnetization 0.0117059 augmentation part 200.1961410 magnetization 0.0179465 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.014903 electrons x Angstroem Tr[quadrupol] -14373.273771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.661569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20822E-01 rms(broyden)= 0.20821E-01 rms(prec ) = 0.26625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 23.3115 9.5913 2.7142 2.7142 1.9386 1.9386 1.8990 1.4132 1.4132 1.4666 1.4666 1.0535 1.0535 0.7998 0.7998 0.7389 0.7389 0.6847 0.6847 0.6771 0.6423 0.6423 0.4959 0.4269 0.1105 0.3632 0.3632 0.2772 0.2772 0.3184 0.3016 0.2943 0.2040 0.2121 0.2732 0.2530 0.2530 0.2410 0.2429 0.1821 0.1766 0.1695 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99074333 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403708.54871738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72485498 PAW double counting = 61372.43945908 -59750.75878895 entropy T*S EENTRO = -0.00140061 eigenvalues EBANDS = -2555.02401941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46640447 eV energy without entropy = -416.46500386 energy(sigma->0) = -416.46593760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.6973004E-01 (-0.7186976E-04) number of electron 674.0000010 magnetization -0.0639428 augmentation part 200.1977755 magnetization -0.0489534 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.024789 electrons x Angstroem Tr[quadrupol] -14373.266759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.026427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13902E-01 rms(broyden)= 0.13901E-01 rms(prec ) = 0.17118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 23.3497 10.6195 2.7149 2.7149 1.9401 1.9401 1.9941 1.9941 1.4153 1.4153 1.0602 1.0602 1.1111 0.7964 0.7964 0.7600 0.7600 0.6868 0.6868 0.7016 0.7016 0.6179 0.6179 0.4653 0.1105 0.3737 0.3737 0.2772 0.2772 0.3332 0.3047 0.3047 0.2817 0.2040 0.2121 0.2625 0.2532 0.2532 0.2409 0.2429 0.1821 0.1766 0.1695 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62587359 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403708.55510894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65584310 PAW double counting = 61373.45016971 -59751.79716126 entropy T*S EENTRO = -0.00140616 eigenvalues EBANDS = -2554.62580902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53613451 eV energy without entropy = -416.53472835 energy(sigma->0) = -416.53566579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.2730137E-01 (-0.4075240E-04) number of electron 674.0000010 magnetization -0.0368248 augmentation part 200.1986910 magnetization -0.0151747 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.033432 electrons x Angstroem Tr[quadrupol] -14373.295216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.284581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81674E-02 rms(broyden)= 0.81666E-02 rms(prec ) = 0.85302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 23.2670 11.2101 2.7011 1.7179 1.7179 1.7963 1.7963 1.7068 1.4716 1.4716 0.9486 0.9486 0.7918 0.7918 0.6988 0.6382 0.6382 0.5484 0.5484 0.5417 0.4019 0.3708 0.3576 0.3415 0.3049 0.3049 0.3049 0.1628 0.1672 0.1708 0.1824 0.1766 0.2003 0.2113 0.2749 0.2535 0.2496 0.2496 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36770438 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403709.43269907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63502536 PAW double counting = 61371.54005256 -59749.87756870 entropy T*S EENTRO = -0.00133531 eigenvalues EBANDS = -2553.50607958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56343588 eV energy without entropy = -416.56210057 energy(sigma->0) = -416.56299078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) :-0.3447040E-02 (-0.1257439E-04) number of electron 674.0000010 magnetization -0.0137871 augmentation part 200.1983191 magnetization 0.0036263 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.036819 electrons x Angstroem Tr[quadrupol] -14373.310425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.414723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60638E-02 rms(broyden)= 0.60635E-02 rms(prec ) = 0.64949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 23.2289 11.4729 2.6837 1.7258 1.7258 1.9461 1.7683 1.7683 1.4705 1.4705 0.9454 0.9454 0.7898 0.7898 0.8427 0.5743 0.5743 0.6302 0.6302 0.5422 0.4564 0.4058 0.3631 0.3631 0.1482 0.3355 0.3060 0.3060 0.3049 0.1659 0.1697 0.1767 0.1822 0.2009 0.2116 0.2762 0.2516 0.2516 0.2472 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23755584 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403710.18466312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63800083 PAW double counting = 61372.09675176 -59750.44041104 entropy T*S EENTRO = -0.00129373 eigenvalues EBANDS = -2552.62428794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56688292 eV energy without entropy = -416.56558919 energy(sigma->0) = -416.56645167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8742 total energy-change (2. order) :-0.2742612E-02 (-0.7239418E-05) number of electron 674.0000010 magnetization -0.0145012 augmentation part 200.1981055 magnetization -0.0022431 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.040810 electrons x Angstroem Tr[quadrupol] -14373.330598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.568071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40917E-02 rms(broyden)= 0.40915E-02 rms(prec ) = 0.44882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 23.2095 11.7275 2.7090 1.7071 1.7071 2.2002 1.7460 1.7460 1.4349 1.4349 1.2892 0.9567 0.9567 0.8092 0.8092 0.5773 0.5773 0.6565 0.6243 0.6243 0.5622 0.4048 0.3730 0.3575 0.1556 0.3417 0.1660 0.1698 0.1767 0.1823 0.2004 0.2114 0.3143 0.3143 0.3065 0.2968 0.2735 0.2513 0.2513 0.2428 0.2455 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08419821 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403711.06527901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63980487 PAW double counting = 61371.97092455 -59750.32175478 entropy T*S EENTRO = -0.00131789 eigenvalues EBANDS = -2551.58766596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56962553 eV energy without entropy = -416.56830764 energy(sigma->0) = -416.56918623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8606 total energy-change (2. order) :-0.2965138E-02 (-0.6031513E-05) number of electron 674.0000010 magnetization -0.0055770 augmentation part 200.1974090 magnetization 0.0033168 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.047023 electrons x Angstroem Tr[quadrupol] -14373.373451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -1.666479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37803E-02 rms(broyden)= 0.37800E-02 rms(prec ) = 0.48187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 23.1712 11.8972 2.7471 2.4406 1.7023 1.7023 1.7944 1.7944 1.4401 1.4401 1.3729 1.0067 1.0067 0.8109 0.8109 0.6712 0.6712 0.5683 0.5683 0.5795 0.5795 0.5005 0.4048 0.3727 0.3582 0.1563 0.3414 0.1662 0.1699 0.1767 0.1823 0.2003 0.2114 0.3107 0.3107 0.3000 0.2937 0.2738 0.2514 0.2514 0.2462 0.2433 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98577460 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403712.52799962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64469228 PAW double counting = 61370.84309383 -59749.19845519 entropy T*S EENTRO = -0.00134972 eigenvalues EBANDS = -2550.02981133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57259067 eV energy without entropy = -416.57124095 energy(sigma->0) = -416.57214076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7679 total energy-change (2. order) :-0.1652447E-02 (-0.2697277E-05) number of electron 674.0000010 magnetization 0.0097599 augmentation part 200.1968682 magnetization 0.0146751 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.050662 electrons x Angstroem Tr[quadrupol] -14373.404331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -1.644292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29385E-02 rms(broyden)= 0.29382E-02 rms(prec ) = 0.38487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 23.1445 12.0388 3.0210 2.5028 1.7033 1.7033 1.8938 1.8938 1.4401 1.4401 1.2664 1.0799 1.0799 0.8007 0.8007 0.8288 0.8288 0.5725 0.5725 0.6072 0.6072 0.5642 0.4031 0.3676 0.3676 0.1563 0.3567 0.3414 0.1659 0.1699 0.1767 0.1823 0.2003 0.2114 0.3078 0.3078 0.3017 0.2814 0.2727 0.2514 0.2514 0.2463 0.2432 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00795088 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403713.47552897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64762102 PAW double counting = 61370.32090747 -59748.67971399 entropy T*S EENTRO = -0.00136234 eigenvalues EBANDS = -2549.10558165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57424311 eV energy without entropy = -416.57288077 energy(sigma->0) = -416.57378900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7263 total energy-change (2. order) :-0.1280950E-02 (-0.2003285E-05) number of electron 674.0000010 magnetization 0.0051811 augmentation part 200.1964519 magnetization 0.0056690 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.053903 electrons x Angstroem Tr[quadrupol] -14373.432660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -1.588671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21256E-02 rms(broyden)= 0.21253E-02 rms(prec ) = 0.26719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 15.9757 12.0925 2.7943 2.5937 1.5524 1.5524 2.0387 1.6288 1.6288 1.0873 1.0873 0.7287 0.7287 0.7564 0.7564 0.7470 0.5958 0.5099 0.5099 0.4812 0.4812 0.4179 0.1294 0.3799 0.1655 0.1693 0.1764 0.1823 0.3483 0.3336 0.2129 0.2991 0.3018 0.2807 0.2747 0.2645 0.2363 0.2505 0.2432 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.06356220 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403714.35990873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65053789 PAW double counting = 61369.69049534 -59748.04922447 entropy T*S EENTRO = -0.00136482 eigenvalues EBANDS = -2548.28108596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57552406 eV energy without entropy = -416.57415925 energy(sigma->0) = -416.57506912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6641 total energy-change (2. order) :-0.7339616E-03 (-0.1024344E-05) number of electron 674.0000010 magnetization -0.0034469 augmentation part 200.1962597 magnetization -0.0021038 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.055851 electrons x Angstroem Tr[quadrupol] -14373.463157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -1.312794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12822E-02 rms(broyden)= 0.12817E-02 rms(prec ) = 0.14989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 15.9177 12.1433 2.8824 2.6887 2.1395 1.5923 1.5923 1.6514 1.6514 1.0869 1.0869 1.0091 0.7229 0.7229 0.7218 0.7218 0.5941 0.5593 0.5593 0.5360 0.1287 0.4354 0.4072 0.4072 0.3663 0.3444 0.1655 0.1693 0.1763 0.1823 0.2129 0.3120 0.2982 0.2917 0.2798 0.2685 0.2630 0.2362 0.2506 0.2432 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33943293 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403714.96295077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65282348 PAW double counting = 61369.27024314 -59747.62735352 entropy T*S EENTRO = -0.00135285 eigenvalues EBANDS = -2547.95856490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57625803 eV energy without entropy = -416.57490517 energy(sigma->0) = -416.57580707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6522 total energy-change (2. order) :-0.7463897E-03 (-0.5568032E-06) number of electron 674.0000010 magnetization -0.0176569 augmentation part 200.1961363 magnetization -0.0148886 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.057034 electrons x Angstroem Tr[quadrupol] -14373.486297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -1.000259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98499E-03 rms(broyden)= 0.98440E-03 rms(prec ) = 0.10995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 15.6729 12.1504 3.0898 2.7167 2.1819 1.6383 1.6383 1.6804 1.6804 1.0970 1.0970 1.1628 0.7251 0.7251 0.7526 0.7526 0.6434 0.6434 0.5952 0.5086 0.4375 0.4375 0.4125 0.1283 0.3809 0.3463 0.3463 0.1655 0.1693 0.1762 0.1823 0.2127 0.3058 0.2980 0.2843 0.2794 0.2651 0.2371 0.2548 0.2506 0.2432 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65196450 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403715.30328549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65327289 PAW double counting = 61368.94298844 -59747.29967511 entropy T*S EENTRO = -0.00135421 eigenvalues EBANDS = -2547.93237992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57700441 eV energy without entropy = -416.57565021 energy(sigma->0) = -416.57655301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6443 total energy-change (2. order) :-0.5002536E-03 (-0.4022580E-06) number of electron 674.0000010 magnetization -0.0203097 augmentation part 200.1961016 magnetization -0.0147295 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.059509 electrons x Angstroem Tr[quadrupol] -14373.380332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -3.174277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20055E-02 rms(broyden)= 0.20052E-02 rms(prec ) = 0.26831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 15.6888 12.1353 3.5920 2.7109 2.1811 1.6307 1.6307 1.6613 1.6613 1.5310 1.0901 1.0901 0.8263 0.8263 0.7255 0.7255 0.5979 0.5979 0.5937 0.5810 0.0626 0.5024 0.4418 0.4418 0.3811 0.3811 0.3478 0.1654 0.1695 0.1762 0.1822 0.3359 0.2118 0.3056 0.2983 0.2803 0.2803 0.2654 0.2373 0.2500 0.2500 0.2453 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47793790 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403715.52619361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65345498 PAW double counting = 61368.76420084 -59747.12079987 entropy T*S EENTRO = -0.00135540 eigenvalues EBANDS = -2545.53621399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57750467 eV energy without entropy = -416.57614927 energy(sigma->0) = -416.57705287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4474 total energy-change (2. order) :-0.3067302E-03 (-0.2023385E-06) number of electron 674.0000010 magnetization -0.0165589 augmentation part 200.1960460 magnetization -0.0106711 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.061251 electrons x Angstroem Tr[quadrupol] -14373.336009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -4.180967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19337E-02 rms(broyden)= 0.19334E-02 rms(prec ) = 0.26211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 15.7300 12.1522 4.1633 2.7113 1.6383 1.6383 2.1512 1.9574 1.5623 1.5623 1.0815 1.0815 0.8559 0.8559 0.7343 0.7343 0.6309 0.6309 0.6617 0.5883 0.0844 0.4981 0.4246 0.4246 0.3819 0.3819 0.3731 0.3501 0.1654 0.1694 0.1763 0.1822 0.3344 0.2117 0.3006 0.3006 0.2804 0.2804 0.2647 0.2359 0.2431 0.2455 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47124157 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403715.70166352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65387040 PAW double counting = 61368.72871783 -59747.08550360 entropy T*S EENTRO = -0.00135382 eigenvalues EBANDS = -2544.35458473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57781140 eV energy without entropy = -416.57645758 energy(sigma->0) = -416.57736013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4186 total energy-change (2. order) :-0.1457354E-03 (-0.1324652E-06) number of electron 674.0000010 magnetization -0.0165625 augmentation part 200.1960159 magnetization -0.0117504 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.061803 electrons x Angstroem Tr[quadrupol] -14373.320051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -4.587415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10735E-02 rms(broyden)= 0.10730E-02 rms(prec ) = 0.12795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 11.5941 11.5941 4.1850 2.6617 1.6420 1.6420 1.9982 1.9062 1.4961 0.8881 0.8881 0.9344 0.8887 0.6728 0.6728 0.7135 0.6508 0.6508 0.5561 0.0660 0.4675 0.4186 0.4186 0.3907 0.1657 0.1694 0.1759 0.1822 0.3444 0.3444 0.3174 0.3099 0.2931 0.2806 0.2707 0.2352 0.2510 0.2475 0.2457 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06479141 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403715.82309258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65428705 PAW double counting = 61368.73425045 -59747.09139469 entropy T*S EENTRO = -0.00135150 eigenvalues EBANDS = -2543.82691175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57795713 eV energy without entropy = -416.57660563 energy(sigma->0) = -416.57750663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5525 total energy-change (2. order) :-0.1174998E-03 (-0.2064734E-06) number of electron 674.0000010 magnetization -0.0101684 augmentation part 200.1961225 magnetization -0.0051675 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.061586 electrons x Angstroem Tr[quadrupol] -14373.322677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -4.571339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11272E-02 rms(broyden)= 0.11266E-02 rms(prec ) = 0.13850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 11.7566 11.7566 4.2393 2.6688 1.5745 1.5745 2.0155 1.9475 1.4982 0.9417 0.9417 0.9311 0.9032 0.6761 0.6761 0.7144 0.6616 0.6616 0.6355 0.0439 0.5203 0.4639 0.3941 0.3941 0.1657 0.1694 0.1756 0.1822 0.3484 0.3484 0.3254 0.3149 0.3080 0.2889 0.2324 0.2808 0.2680 0.2411 0.2507 0.2478 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08086802 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403715.94647261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65447003 PAW double counting = 61368.72814536 -59747.08601046 entropy T*S EENTRO = -0.00134578 eigenvalues EBANDS = -2543.71919366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57807463 eV energy without entropy = -416.57672885 energy(sigma->0) = -416.57762604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6345021E-05 (-0.3430908E-07) number of electron 674.0000010 magnetization -0.0101684 augmentation part 200.1961225 magnetization -0.0051675 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.061655 electrons x Angstroem Tr[quadrupol] -14373.321762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -4.576474 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07573359 Ewald energy TEWEN = 353815.76083117 -Hartree energ DENC = -403715.97485486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65458735 PAW double counting = 61368.74358023 -59747.10108729 entropy T*S EENTRO = -0.00134926 eigenvalues EBANDS = -2543.68615522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57808098 eV energy without entropy = -416.57673172 energy(sigma->0) = -416.57763122 -------------------------------------------------------------------------------------------------------- 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 -73.8777 2 -73.8699 3 -73.8709 4 -73.8812 5 -73.8783 6 -73.8808 7 -73.8750 8 -73.8812 9 -73.8879 10 -73.8683 11 -73.8797 12 -73.8669 13 -73.8840 14 -73.8777 15 -73.8822 16 -73.8722 17 -74.3912 18 -74.4054 19 -74.3881 20 -74.3922 21 -74.3902 22 -74.4027 23 -74.3857 24 -74.4067 25 -74.3935 26 -74.3919 27 -74.3955 28 -74.3913 29 -74.4035 30 -74.3994 31 -74.3991 32 -74.4018 33 -74.4159 34 -74.3918 35 -74.4177 36 -74.3974 37 -74.3906 38 -74.3825 39 -74.3943 40 -74.3945 41 -74.3943 42 -74.3903 43 -74.3959 44 -74.3888 45 -74.3772 46 -74.3938 47 -74.4194 48 -74.3845 49 -73.8873 50 -73.8659 51 -73.9087 52 -73.8779 53 -73.9418 54 -73.8477 55 -73.8872 56 -73.8794 57 -73.8781 58 -73.8753 59 -73.8781 60 -73.8759 61 -73.8874 62 -73.9272 63 -73.8611 64 -73.8847 65 -40.3442 66 -39.2217 67 -39.5595 68 -40.0739 69 -76.3403 70 -76.2971 71 -76.7304 72 -76.1920 73 -95.0975 E-fermi : -0.2264 XC(G=0): -5.1220 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71937 E6 (eV) : -19.9436 E8 (eV) : -17.7758 % 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 389289.11833388704.14119************ -356.90043 -198.28295 -34.60739 Hartree399545.00312399101.15520************ -260.00136 -168.83376 15.45930 E(xc) -2990.89035 -2991.26210 -3009.36539 -0.39865 -0.24681 -0.25615 Local ************************806953.00040 600.71548 363.08917 11.96580 n-local 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-.149E+02 0.288E-03 0.276E-03 -.618E-02 ----------------------------------------------------------------------------------------------- -.744E+02 -.492E+02 0.893E+01 -.284E-12 0.000E+00 -.136E-11 0.744E+02 0.492E+02 -.104E+02 -.117E-02 -.683E-03 0.145E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00200 6.36550 0.01861 0.001152 -0.001800 -0.007804 9.61874 8.76649 0.01624 0.001987 -0.001642 -0.004521 8.23234 6.36659 0.01740 0.001703 -0.000310 -0.008349 6.84463 8.76671 0.02563 0.001402 -0.001771 -0.004588 12.38735 3.96438 0.01995 0.001211 -0.000281 -0.004596 11.00378 1.56236 0.03043 0.001174 0.000423 -0.003052 9.61784 3.96422 0.02074 0.001590 -0.000331 -0.007244 2.68867 1.56525 0.01967 0.002380 0.001401 -0.008357 15.16057 8.76620 0.03132 0.002327 -0.000991 -0.003195 13.77247 6.36719 0.01625 0.003044 -0.001075 -0.003898 12.38757 8.76588 0.02355 0.001989 -0.000659 -0.003274 5.45938 6.36628 0.01516 0.002475 0.000086 -0.006920 8.23111 1.56265 0.02595 0.002107 -0.000273 -0.005868 6.84676 3.96372 0.01885 0.001999 -0.000135 -0.010757 5.45995 1.56286 0.02375 0.000224 -0.000949 -0.009521 4.07341 3.96413 0.01394 0.001078 -0.001429 -0.010311 12.38787 7.16074 2.31614 0.002120 -0.000307 -0.007195 11.00304 4.75748 2.31555 0.001561 -0.001355 -0.010807 9.61810 7.16397 2.31213 0.000023 0.000061 -0.007406 13.77442 4.76006 2.30663 0.000588 -0.000596 -0.007386 11.00324 9.56106 2.32237 0.000659 0.001467 -0.006778 4.07603 2.36106 2.31581 -0.002980 -0.001759 -0.011231 8.23383 9.56536 2.31342 -0.001369 0.005653 -0.014944 12.39240 2.35766 2.32089 -0.003200 -0.000434 -0.007118 8.23104 4.76045 2.31059 -0.002090 -0.001865 -0.007748 6.84358 7.16071 2.31350 0.000326 -0.000040 -0.004335 5.45836 4.75942 2.30509 -0.004216 -0.001134 -0.016485 15.16064 7.15884 2.31672 0.001288 0.000286 -0.003075 9.61876 2.35610 2.32108 -0.000537 0.002154 -0.005879 13.77369 9.56036 2.32583 0.001499 0.000082 -0.005940 6.84534 2.35881 2.31888 0.000185 -0.000749 -0.012084 16.54717 9.55441 2.33412 -0.000154 -0.000618 -0.005438 5.45993 3.15153 4.56736 -0.003534 -0.002361 -0.014504 4.06881 5.55282 4.55389 -0.000964 -0.000454 -0.001454 2.68251 3.15207 4.57076 -0.006329 -0.000509 -0.012679 12.38358 5.55074 4.56595 -0.001211 0.001637 -0.007218 6.84647 0.75619 4.58422 -0.000011 0.000620 -0.009678 11.00224 7.95646 4.57790 -0.001267 -0.003080 -0.009158 4.07233 0.75760 4.57911 -0.001426 -0.002834 -0.011558 13.77340 7.96124 4.57597 -0.000657 -0.000289 -0.005069 9.62013 5.55271 4.56384 -0.011516 0.002776 0.009762 8.23876 3.15141 4.56883 0.003025 0.003006 -0.004370 6.84362 5.55476 4.55627 0.000510 0.006630 0.010447 11.00324 3.14762 4.57777 -0.011756 0.007302 0.005781 8.23083 7.96897 4.56082 0.000236 -0.018957 0.015328 1.29914 0.75402 4.58370 -0.002114 -0.001422 -0.010947 5.45883 7.94846 4.59162 -0.000040 -0.005058 0.001438 9.61796 0.75221 4.58866 -0.000074 -0.000072 -0.006561 6.84701 3.93524 6.83811 -0.004386 -0.001826 -0.017473 5.45614 1.54332 6.88091 0.002185 0.000728 -0.012205 4.05319 3.93524 6.83563 0.000140 -0.006855 -0.012935 8.23056 1.54787 6.88690 -0.000389 -0.001456 -0.021187 5.45232 6.34432 6.85485 -0.001082 -0.011802 0.016619 15.15290 8.75358 6.88964 -0.002781 -0.000948 -0.008492 13.75184 6.35766 6.84026 -0.002496 -0.003589 -0.005484 12.38329 8.75524 6.88313 -0.000596 -0.001867 -0.009450 2.67935 1.54379 6.88054 -0.001860 -0.001370 -0.013537 12.37735 3.94899 6.87363 -0.004631 -0.001514 -0.010495 10.99783 1.54894 6.88753 -0.007382 0.007303 -0.011059 9.61899 3.94799 6.87753 -0.004158 0.015893 -0.010797 9.61553 8.75560 6.87623 -0.008595 -0.008213 -0.016521 8.24369 6.36631 6.82813 -0.000094 -0.058983 0.129760 6.84580 8.75476 6.88134 0.003628 -0.012363 -0.016997 11.00003 6.35279 6.87397 -0.005088 -0.003059 -0.002966 8.34229 3.62014 9.71857 0.207565 -1.073193 -0.674222 8.30211 5.40858 8.81417 -0.491157 -0.118643 1.354831 5.54191 4.89400 9.60438 0.053877 0.110791 -0.001108 4.69421 6.19458 9.59585 -0.082636 0.035325 0.109604 7.61264 5.13493 9.57290 0.094960 0.964863 -0.399416 4.73135 5.29639 9.21971 -0.029954 0.089717 0.042629 8.50251 3.28647 10.64072 0.234543 -0.414902 0.707392 6.40108 4.39191 11.54880 0.062307 -0.193048 0.318881 7.80917 4.60395 11.27146 0.003665 0.710969 -1.148831 ----------------------------------------------------------------------------------- total drift: -0.000544 0.000003 0.000131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.2974485346 eV energy without entropy= -454.2960992728 energy(sigma->0) = -454.29699878 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 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 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.836 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 7.197 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 7.839 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.215 7.802 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.210 7.790 52 0.375 0.215 7.202 7.793 53 0.362 0.215 7.205 7.782 54 0.374 0.213 7.206 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 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.201 7.791 60 0.376 0.217 7.208 7.801 61 0.376 0.215 7.201 7.793 62 0.382 0.226 7.212 7.820 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.793 65 1.146 0.738 0.397 2.281 66 1.060 0.586 0.282 1.928 67 1.154 0.644 0.349 2.147 68 1.178 0.628 0.352 2.159 69 0.152 0.627 0.000 0.779 70 0.147 0.639 0.000 0.787 71 0.151 0.633 0.000 0.785 72 0.154 0.625 0.000 0.780 73 0.526 0.672 0.093 1.291 -------------------------------------------------- tot 29.35 21.41 462.32 513.08 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): 5422.583 User time (sec): 4412.273 System time (sec): 1010.310 Elapsed time (sec): 5427.273 Maximum memory used (kb): 220504. Average memory used (kb): N/A Minor page faults: 150390 Major page faults: 0 Voluntary context switches: 3205