vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 06:35:03 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 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 8 2.77 13 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 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 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 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 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 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.20 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.552 0.388 0.335- 71 1.07 69 1.44 73 1.86 66 1.95 66 0.464 0.568 0.304- 69 1.00 65 1.95 62 2.20 67 0.245 0.510 0.331- 70 0.98 68 1.55 68 0.100 0.645 0.330- 70 0.97 67 1.55 69 0.432 0.522 0.326- 66 1.00 65 1.44 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.368- 65 1.07 72 0.348 0.457 0.398- 73 0.467 0.477 0.389- 65 1.86 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660872580 0.662958860 0.000623960 0.411079210 0.913017350 0.000549440 0.410996330 0.663080320 0.000579650 0.160842040 0.913042970 0.000869390 0.910862720 0.412889670 0.000674050 0.911150440 0.162717480 0.001041830 0.661068420 0.412868890 0.000695230 0.161002020 0.163033200 0.000670020 0.910943640 0.912991250 0.001066270 0.910673320 0.663136230 0.000549680 0.660849450 0.912958510 0.000802250 0.160900830 0.663050500 0.000505320 0.661055190 0.162744090 0.000881770 0.411152640 0.412816290 0.000624740 0.411087470 0.162767050 0.000804700 0.160982940 0.412857590 0.000460680 0.744459630 0.745795630 0.079711710 0.744710740 0.495489430 0.079672910 0.494471910 0.746129910 0.079562850 0.994528690 0.495763000 0.079382240 0.494568700 0.995796340 0.079925550 0.244696780 0.245910020 0.079700400 0.244521910 0.996278630 0.079599680 0.994959780 0.245565250 0.079873930 0.494515630 0.495783640 0.079500650 0.244373650 0.745784580 0.079609740 0.244457930 0.495684070 0.079306050 0.994636990 0.745598560 0.079729780 0.744869900 0.245400240 0.079875900 0.744488120 0.995715950 0.080044920 0.494599540 0.245666610 0.079795680 0.994938160 0.995107360 0.080327410 0.328324260 0.328213980 0.157176190 0.077811780 0.578330040 0.156733720 0.077799190 0.328289760 0.157311470 0.827900030 0.578125960 0.157150090 0.578150840 0.078753990 0.157778910 0.578034700 0.828671260 0.157556760 0.327856490 0.078913230 0.157596980 0.827731050 0.829170730 0.157497740 0.578550160 0.578330680 0.157051180 0.579007760 0.328218490 0.157223720 0.327972970 0.578568190 0.156786790 0.828553390 0.327830340 0.157547480 0.327395500 0.830010610 0.156956760 0.077908710 0.078548410 0.157755470 0.078433270 0.827870700 0.158020070 0.828331950 0.078351240 0.157931830 0.412516320 0.409863380 0.235239550 0.411759940 0.160720510 0.236830470 0.160634760 0.409872570 0.235273050 0.661768170 0.161215980 0.237014490 0.161358630 0.660814340 0.235896750 0.910887940 0.911692570 0.237131050 0.909290240 0.662157370 0.235442320 0.661008720 0.911856560 0.236910250 0.161269250 0.160802500 0.236815850 0.910772890 0.411299190 0.236579650 0.911299010 0.161341380 0.237053840 0.662111570 0.411155490 0.236594550 0.411317870 0.911942250 0.236659630 0.412069360 0.662998370 0.235067000 0.161548100 0.911834610 0.236835810 0.661357740 0.661653140 0.236591540 0.552334920 0.387591580 0.334714360 0.463924960 0.567800070 0.303796550 0.245087210 0.510009770 0.330529020 0.100358110 0.645254140 0.330431160 0.432144690 0.521904580 0.326459010 0.150987680 0.551751760 0.317546960 0.595735090 0.342469380 0.367595700 0.348459440 0.456870000 0.398374300 0.467082220 0.476850820 0.389305010 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66087258 0.66295886 0.00062396 0.41107921 0.91301735 0.00054944 0.41099633 0.66308032 0.00057965 0.16084204 0.91304297 0.00086939 0.91086272 0.41288967 0.00067405 0.91115044 0.16271748 0.00104183 0.66106842 0.41286889 0.00069523 0.16100202 0.16303320 0.00067002 0.91094364 0.91299125 0.00106627 0.91067332 0.66313623 0.00054968 0.66084945 0.91295851 0.00080225 0.16090083 0.66305050 0.00050532 0.66105519 0.16274409 0.00088177 0.41115264 0.41281629 0.00062474 0.41108747 0.16276705 0.00080470 0.16098294 0.41285759 0.00046068 0.74445963 0.74579563 0.07971171 0.74471074 0.49548943 0.07967291 0.49447191 0.74612991 0.07956285 0.99452869 0.49576300 0.07938224 0.49456870 0.99579634 0.07992555 0.24469678 0.24591002 0.07970040 0.24452191 0.99627863 0.07959968 0.99495978 0.24556525 0.07987393 0.49451563 0.49578364 0.07950065 0.24437365 0.74578458 0.07960974 0.24445793 0.49568407 0.07930605 0.99463699 0.74559856 0.07972978 0.74486990 0.24540024 0.07987590 0.74448812 0.99571595 0.08004492 0.49459954 0.24566661 0.07979568 0.99493816 0.99510736 0.08032741 0.32832426 0.32821398 0.15717619 0.07781178 0.57833004 0.15673372 0.07779919 0.32828976 0.15731147 0.82790003 0.57812596 0.15715009 0.57815084 0.07875399 0.15777891 0.57803470 0.82867126 0.15755676 0.32785649 0.07891323 0.15759698 0.82773105 0.82917073 0.15749774 0.57855016 0.57833068 0.15705118 0.57900776 0.32821849 0.15722372 0.32797297 0.57856819 0.15678679 0.82855339 0.32783034 0.15754748 0.32739550 0.83001061 0.15695676 0.07790871 0.07854841 0.15775547 0.07843327 0.82787070 0.15802007 0.82833195 0.07835124 0.15793183 0.41251632 0.40986338 0.23523955 0.41175994 0.16072051 0.23683047 0.16063476 0.40987257 0.23527305 0.66176817 0.16121598 0.23701449 0.16135863 0.66081434 0.23589675 0.91088794 0.91169257 0.23713105 0.90929024 0.66215737 0.23544232 0.66100872 0.91185656 0.23691025 0.16126925 0.16080250 0.23681585 0.91077289 0.41129919 0.23657965 0.91129901 0.16134138 0.23705384 0.66211157 0.41115549 0.23659455 0.41131787 0.91194225 0.23665963 0.41206936 0.66299837 0.23506700 0.16154810 0.91183461 0.23683581 0.66135774 0.66165314 0.23659154 0.55233492 0.38759158 0.33471436 0.46392496 0.56780007 0.30379655 0.24508721 0.51000977 0.33052902 0.10035811 0.64525414 0.33043116 0.43214469 0.52190458 0.32645901 0.15098768 0.55175176 0.31754696 0.59573509 0.34246938 0.36759570 0.34845944 0.45687000 0.39837430 0.46708222 0.47685082 0.38930501 position of ions in cartesian coordinates (Angst): 11.00210618 6.36542357 0.01812754 9.61885884 8.76636925 0.01596256 8.23242676 6.36658978 0.01684023 6.84464666 8.76661524 0.02525788 12.38747576 3.96437516 0.01958278 11.00384889 1.56233779 0.03026767 9.61791642 3.96417564 0.02019811 2.68877936 1.56536919 0.01946570 15.16066056 8.76611865 0.03097772 13.77260497 6.36712660 0.01596953 12.38771007 8.76580429 0.02330730 5.45947793 6.36630346 0.01468076 8.23121564 1.56259329 0.02561755 6.84683384 3.96367060 0.01815020 5.45997608 1.56281374 0.02337848 4.07345661 3.96406715 0.01338387 12.38802877 7.16078383 2.31581745 11.00325312 4.75745976 2.31469022 9.61829325 7.16399343 2.31149271 13.77447600 4.76008645 2.30624556 11.00337950 9.56117473 2.32203002 4.07611814 2.36111399 2.31548887 8.23380956 9.56580545 2.31256271 12.39229696 2.35780367 2.32053034 8.23099617 4.76028463 2.30968565 6.84356481 7.16067773 2.31285498 5.45807976 4.75932860 2.30403205 15.16062742 7.15889165 2.31634243 9.61866102 2.35621932 2.32058757 13.77376520 9.56040286 2.32549801 6.84541545 2.35877688 2.31825699 16.54710579 9.55455946 2.33370502 5.45953537 3.15135845 4.56634746 4.06863447 5.55285688 4.55349264 2.68240933 3.15208605 4.57027767 12.38365577 5.55089740 4.56558919 6.84646865 0.75615930 4.58385793 11.00230923 7.95651720 4.57740393 4.07236323 0.75768824 4.57857242 13.77343620 7.96131288 4.57568926 9.62027382 5.55286303 4.56271561 8.23886299 3.15140175 4.56772832 6.84346647 5.55514349 4.55503445 11.00339848 3.14767492 4.57713433 8.23092237 7.96937702 4.55997249 1.29919510 0.75418541 4.58317694 5.45884081 7.94883059 4.59086421 9.61796870 0.75229228 4.58830062 6.84558352 3.93531813 6.83427637 5.45608679 1.54316381 6.88049643 4.05304907 3.93540637 6.83524962 8.23064938 1.54792109 6.88584266 5.45215747 6.34483289 6.85336961 15.15284386 8.75364932 6.88922901 13.75184464 6.35772804 6.84016733 12.38336728 8.75522388 6.88281423 2.67937634 1.54395104 6.88007168 12.37766308 3.94910411 6.87320951 10.99786773 1.54912512 6.88698587 9.61998357 3.94772437 6.87364239 9.61554508 8.75604664 6.87553312 8.24386905 6.36580293 6.82926337 6.84577619 8.75501313 6.88065157 11.00024690 6.35288665 6.87355494 8.27227561 3.72147463 9.72425955 8.29105991 5.45175299 8.82602259 5.54447032 4.89687733 9.60266533 4.68959370 6.19543106 9.59982226 7.68429596 5.01108578 9.48442172 4.73259294 5.29766456 9.22550517 8.50331629 3.28823219 10.67954179 6.39597017 4.38665390 11.57373437 7.82189160 4.57850047 11.31024961 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4227625E+04 (-0.2538564E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14390.726482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846989 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -404296.68443790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94369328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00164095 eigenvalues EBANDS = 2475.17495691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.62509497 eV energy without entropy = 4227.62673592 energy(sigma->0) = 4227.62564196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4329781E+04 (-0.3925829E+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] -14390.726482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846989 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -404296.68443790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94369328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00209516 eigenvalues EBANDS = -1854.60976767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.15589350 eV energy without entropy = -102.15798866 energy(sigma->0) = -102.15659189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3235017E+03 (-0.3028205E+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] -14390.726482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846989 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -404296.68443790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94369328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00831698 eigenvalues EBANDS = -2178.11771094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.65761494 eV energy without entropy = -425.66593193 energy(sigma->0) = -425.66038727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8569715E+01 (-0.8460606E+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] -14390.726482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846989 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -404296.68443790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94369328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00959184 eigenvalues EBANDS = -2186.68870073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.22732988 eV energy without entropy = -434.23692172 energy(sigma->0) = -434.23052716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2912926E+00 (-0.2904879E+00) number of electron 674.0000010 magnetization 69.7874201 augmentation part 188.6768510 magnetization 54.5949212 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14390.726482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98648E+01 rms(broyden)= 0.98645E+01 rms(prec ) = 0.99340E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846989 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -404296.68443790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94369328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00968465 eigenvalues EBANDS = -2186.98008610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.51862244 eV energy without entropy = -434.52830709 energy(sigma->0) = -434.52185066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.5669284E+02 (-0.1147745E+02) number of electron 674.0000010 magnetization 66.5965939 augmentation part 198.5361775 magnetization 48.0038010 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.142706 electrons x Angstroem Tr[quadrupol] -14381.676571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction 1.227597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67842E+01 rms(broyden)= 0.67840E+01 rms(prec ) = 0.70090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 1.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87931614 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403570.32767637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.13266690 PAW double counting = 51998.18582591 -50289.39808286 entropy T*S EENTRO = 0.00182527 eigenvalues EBANDS = -2775.98179175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.82578673 eV energy without entropy = -377.82761200 energy(sigma->0) = -377.82639515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) :-0.1559410E+03 (-0.1870771E+02) number of electron 674.0000010 magnetization 63.8742619 augmentation part 193.1266630 magnetization 51.4276833 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.594495 electrons x Angstroem Tr[quadrupol] -14402.253815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.196926 eV added-field ion interaction -45.541539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95950E+01 rms(broyden)= 0.95947E+01 rms(prec ) = 0.11275E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8469 1.3706 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.91384964 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -404349.66151984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54544691 PAW double counting = 56875.28961664 -55210.83683029 entropy T*S EENTRO = -0.01740302 eigenvalues EBANDS = -2047.68208404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -533.76679397 eV energy without entropy = -533.74939096 energy(sigma->0) = -533.76099297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.6706679E+02 (-0.8846614E+01) number of electron 674.0000010 magnetization 62.4424026 augmentation part 198.9330403 magnetization 48.9418081 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.543859 electrons x Angstroem Tr[quadrupol] -14397.418990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189315 eV added-field ion interaction 75.012270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73543E+01 rms(broyden)= 0.73537E+01 rms(prec ) = 0.92897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7704 1.6205 0.4661 0.2245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.47526978 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403865.32195320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.46011782 PAW double counting = 59805.12973316 -58174.12497098 entropy T*S EENTRO = -0.00631235 eigenvalues EBANDS = -2555.99402051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.70000626 eV energy without entropy = -466.69369392 energy(sigma->0) = -466.69790215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.3635842E+02 (-0.4192793E+01) number of electron 674.0000010 magnetization 60.2589719 augmentation part 200.9080778 magnetization 50.2501457 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.910306 electrons x Angstroem Tr[quadrupol] -14384.984793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106759 eV added-field ion interaction -62.029920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60577E+01 rms(broyden)= 0.60571E+01 rms(prec ) = 0.84301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 1.9828 0.7269 0.3064 0.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.51563581 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403651.81577128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.89719607 PAW double counting = 60788.07037454 -59167.64013877 entropy T*S EENTRO = 0.00555879 eigenvalues EBANDS = -2586.05656892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.34158372 eV energy without entropy = -430.34714251 energy(sigma->0) = -430.34343665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10459 total energy-change (2. order) : 0.2928802E+02 (-0.4567785E+01) number of electron 674.0000011 magnetization 57.9798469 augmentation part 200.9096345 magnetization 40.5783163 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.120764 electrons x Angstroem Tr[quadrupol] -14399.086411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036747 eV added-field ion interaction 36.392560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46816E+01 rms(broyden)= 0.46813E+01 rms(prec ) = 0.56952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.2371 0.8052 0.3581 0.2623 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.00812691 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403901.56319746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.23707390 PAW double counting = 61644.97190921 -60030.89072540 entropy T*S EENTRO = 0.00550568 eigenvalues EBANDS = -2399.50438516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.05356230 eV energy without entropy = -401.05906798 energy(sigma->0) = -401.05539753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9608 total energy-change (2. order) : 0.2228980E+02 (-0.7932851E+00) number of electron 674.0000011 magnetization 57.0066543 augmentation part 200.7838941 magnetization 41.9665873 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.128571 electrons x Angstroem Tr[quadrupol] -14398.629844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction 1.873223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30232E+01 rms(broyden)= 0.30231E+01 rms(prec ) = 0.34774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 1.9382 0.8196 0.8196 0.2824 0.2824 0.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.52505449 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403971.68016444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.77219958 PAW double counting = 62261.06138666 -60650.65346050 entropy T*S EENTRO = 0.01265560 eigenvalues EBANDS = -2270.48356837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.76376695 eV energy without entropy = -378.77642254 energy(sigma->0) = -378.76798548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.4110066E+01 (-0.5697693E+00) number of electron 674.0000010 magnetization 55.9260850 augmentation part 200.9892168 magnetization 40.3227352 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.150303 electrons x Angstroem Tr[quadrupol] -14396.116776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -0.500831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22958E+01 rms(broyden)= 0.22957E+01 rms(prec ) = 0.27975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 1.8444 0.9084 0.9084 0.3941 0.2669 0.2669 0.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15082284 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403916.59912390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.34458882 PAW double counting = 61612.61257864 -59993.21560899 entropy T*S EENTRO = -0.00691791 eigenvalues EBANDS = -2329.62217075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65370121 eV energy without entropy = -374.64678330 energy(sigma->0) = -374.65139524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) : 0.6275530E+00 (-0.2782730E+00) number of electron 674.0000010 magnetization 54.6535182 augmentation part 200.8175233 magnetization 38.6076317 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.039071 electrons x Angstroem Tr[quadrupol] -14395.003638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -0.219527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14215E+01 rms(broyden)= 0.14215E+01 rms(prec ) = 0.15286E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 1.9280 0.9287 0.9287 0.6013 0.2741 0.2741 0.1122 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43274257 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403902.17625115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.25241799 PAW double counting = 61528.96957540 -59907.57118498 entropy T*S EENTRO = -0.00103532 eigenvalues EBANDS = -2343.61454273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.02614819 eV energy without entropy = -374.02511288 energy(sigma->0) = -374.02580309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) :-0.2317821E+01 (-0.1236100E+00) number of electron 674.0000010 magnetization 53.2562291 augmentation part 200.8135385 magnetization 37.1416057 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.300285 electrons x Angstroem Tr[quadrupol] -14394.851760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002638 eV added-field ion interaction -3.479074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12176E+01 rms(broyden)= 0.12175E+01 rms(prec ) = 0.13429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6217 1.9620 0.9369 0.9369 0.5634 0.1122 0.3049 0.3049 0.2369 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17060294 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403905.38594723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92859484 PAW double counting = 61675.44923998 -60055.20530061 entropy T*S EENTRO = -0.01618213 eigenvalues EBANDS = -2335.96710671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.34396890 eV energy without entropy = -376.32778677 energy(sigma->0) = -376.33857485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) :-0.4706855E+01 (-0.1009882E+00) number of electron 674.0000010 magnetization 50.7123758 augmentation part 200.7567106 magnetization 34.4744975 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.334379 electrons x Angstroem Tr[quadrupol] -14395.311745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003271 eV added-field ion interaction -2.876430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11417E+01 rms(broyden)= 0.11417E+01 rms(prec ) = 0.12965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 2.0138 1.0550 1.0550 0.6426 0.6426 0.4889 0.2746 0.2746 0.1122 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77261338 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403920.11556528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.72209895 PAW double counting = 61736.95416868 -60116.99145445 entropy T*S EENTRO = -0.00078713 eigenvalues EBANDS = -2323.07402786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.05082369 eV energy without entropy = -381.05003656 energy(sigma->0) = -381.05056131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.6033758E+01 (-0.2632547E+00) number of electron 674.0000010 magnetization 47.6091072 augmentation part 200.5013432 magnetization 32.1371588 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.179416 electrons x Angstroem Tr[quadrupol] -14396.307122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000942 eV added-field ion interaction -1.008082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10852E+01 rms(broyden)= 0.10852E+01 rms(prec ) = 0.11445E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7387 2.1689 1.3881 1.3881 0.9561 0.5588 0.5588 0.1122 0.2781 0.2781 0.2317 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64329075 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403955.43069768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.05329728 PAW double counting = 61757.25275133 -60136.91013777 entropy T*S EENTRO = -0.00016126 eigenvalues EBANDS = -2292.37505400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.08458131 eV energy without entropy = -387.08442005 energy(sigma->0) = -387.08452756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.5048402E+01 (-0.1729855E+00) number of electron 674.0000010 magnetization 45.9553060 augmentation part 200.3027338 magnetization 31.1037874 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.073772 electrons x Angstroem Tr[quadrupol] -14396.931787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -0.634606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92091E+00 rms(broyden)= 0.92089E+00 rms(prec ) = 0.98270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 2.2149 1.4346 1.4346 1.0150 0.5119 0.5119 0.5102 0.1122 0.2752 0.2752 0.2385 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01754971 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403985.67946174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.00762042 PAW double counting = 61752.75510337 -60131.89525346 entropy T*S EENTRO = -0.00355404 eigenvalues EBANDS = -2265.01711726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.13298297 eV energy without entropy = -392.12942893 energy(sigma->0) = -392.13179829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) :-0.1281724E+01 (-0.4349211E-01) number of electron 674.0000010 magnetization 43.6272759 augmentation part 200.2445271 magnetization 29.1130197 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.123540 electrons x Angstroem Tr[quadrupol] -14396.841847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000446 eV added-field ion interaction -1.431322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79660E+00 rms(broyden)= 0.79659E+00 rms(prec ) = 0.83646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7244 2.1198 1.6825 1.1667 1.1667 0.6599 0.6599 0.5719 0.1122 0.2755 0.2755 0.2981 0.2251 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22054645 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403987.87862479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.48768683 PAW double counting = 61689.45941280 -60067.77459956 entropy T*S EENTRO = -0.00112810 eigenvalues EBANDS = -2263.61013034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.41470668 eV energy without entropy = -393.41357859 energy(sigma->0) = -393.41433065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2817871E+01 (-0.7147396E-01) number of electron 674.0000010 magnetization 41.9364012 augmentation part 200.2018584 magnetization 28.1324307 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.164594 electrons x Angstroem Tr[quadrupol] -14396.790596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction -0.924805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67832E+00 rms(broyden)= 0.67831E+00 rms(prec ) = 0.73511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 2.1286 2.1286 1.0282 1.0282 0.7581 0.7581 0.5048 0.4285 0.1122 0.2781 0.2781 0.2502 0.2040 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72671701 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403986.79947902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.82257274 PAW double counting = 61561.15393966 -59937.87508363 entropy T*S EENTRO = -0.00216566 eigenvalues EBANDS = -2267.94120931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.23257817 eV energy without entropy = -396.23041251 energy(sigma->0) = -396.23185628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10883 total energy-change (2. order) :-0.2125949E+01 (-0.3523759E-01) number of electron 674.0000010 magnetization 41.4229042 augmentation part 200.1780615 magnetization 28.2403169 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192018 electrons x Angstroem Tr[quadrupol] -14396.633002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001079 eV added-field ion interaction -6.807955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61212E+00 rms(broyden)= 0.61211E+00 rms(prec ) = 0.65692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 2.1334 2.1334 1.0245 1.0245 0.7916 0.7916 0.4534 0.4534 0.1122 0.2826 0.2826 0.2487 0.2487 0.2084 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.84328076 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403988.08135595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.26898774 PAW double counting = 61494.25839981 -59870.13032144 entropy T*S EENTRO = -0.01128008 eigenvalues EBANDS = -2262.18836804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.35852718 eV energy without entropy = -398.34724710 energy(sigma->0) = -398.35476715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.5964996E+00 (-0.5521566E-02) number of electron 674.0000010 magnetization 38.6219078 augmentation part 200.1694071 magnetization 25.6687930 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.200129 electrons x Angstroem Tr[quadrupol] -14396.591990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001172 eV added-field ion interaction -10.081085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59264E+00 rms(broyden)= 0.59264E+00 rms(prec ) = 0.62985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 2.2449 2.2449 1.1312 1.1312 0.9866 0.9866 0.5522 0.5522 0.5720 0.1122 0.3307 0.2765 0.2765 0.2452 0.2039 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.57005753 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403988.98124713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.76520989 PAW double counting = 61490.03621784 -59865.85411970 entropy T*S EENTRO = -0.01495999 eigenvalues EBANDS = -2258.15831528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.95502679 eV energy without entropy = -398.94006681 energy(sigma->0) = -398.95004013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12523 total energy-change (2. order) :-0.2221610E+01 (-0.5714975E-01) number of electron 674.0000010 magnetization 34.0394196 augmentation part 200.1504256 magnetization 22.3139041 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.186618 electrons x Angstroem Tr[quadrupol] -14397.017127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001019 eV added-field ion interaction -9.957290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55988E+00 rms(broyden)= 0.55988E+00 rms(prec ) = 0.58046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8106 3.2063 2.0768 1.3972 1.3972 0.9277 0.9277 0.6664 0.5936 0.5936 0.3903 0.1122 0.2769 0.2769 0.2784 0.2422 0.2032 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.69400571 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403994.83290835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.06650838 PAW double counting = 61487.09047768 -59862.99204563 entropy T*S EENTRO = -0.02197631 eigenvalues EBANDS = -2252.86282799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.17663649 eV energy without entropy = -401.15466018 energy(sigma->0) = -401.16931105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13838 total energy-change (2. order) :-0.3354345E+01 (-0.1243068E+00) number of electron 674.0000010 magnetization 28.5263981 augmentation part 200.1038603 magnetization 18.5102762 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.191488 electrons x Angstroem Tr[quadrupol] -14397.484221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction -9.645822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52104E+00 rms(broyden)= 0.52102E+00 rms(prec ) = 0.55001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8848 4.6485 2.0886 1.4932 1.4932 0.8933 0.8933 0.7353 0.6422 0.6422 0.4883 0.1122 0.2765 0.2765 0.3270 0.2631 0.2382 0.2040 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00541992 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403998.46252635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.46008146 PAW double counting = 61448.90125670 -59824.71867972 entropy T*S EENTRO = -0.01415535 eigenvalues EBANDS = -2250.38450801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.53098132 eV energy without entropy = -404.51682597 energy(sigma->0) = -404.52626287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14260 total energy-change (2. order) :-0.3781229E+01 (-0.1524439E+00) number of electron 674.0000010 magnetization 23.9876052 augmentation part 199.9885275 magnetization 16.0645768 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.226580 electrons x Angstroem Tr[quadrupol] -14397.752610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction -10.737464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58774E+00 rms(broyden)= 0.58773E+00 rms(prec ) = 0.64699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 6.4406 2.0629 1.5738 1.5738 0.9372 0.9372 0.6534 0.6534 0.6692 0.4734 0.4734 0.1122 0.2769 0.2769 0.3082 0.2463 0.2160 0.2040 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.91334875 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403993.72930274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44323783 PAW double counting = 61373.07952106 -59748.63412956 entropy T*S EENTRO = -0.02237455 eigenvalues EBANDS = -2255.04464118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31221035 eV energy without entropy = -408.28983580 energy(sigma->0) = -408.30475217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13486 total energy-change (2. order) :-0.2070412E+01 (-0.7937806E-01) number of electron 674.0000010 magnetization 21.9758450 augmentation part 199.9637936 magnetization 16.0466201 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.246194 electrons x Angstroem Tr[quadrupol] -14397.988017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001773 eV added-field ion interaction -9.463308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58190E+00 rms(broyden)= 0.58189E+00 rms(prec ) = 0.63253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 6.9719 2.0431 1.6039 1.6039 0.9802 0.9802 0.6574 0.6574 0.6234 0.4793 0.4793 0.1122 0.2773 0.2773 0.3185 0.2497 0.2214 0.2033 0.2063 0.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.18723397 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403983.71611722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56817314 PAW double counting = 61327.01333420 -59702.74142624 entropy T*S EENTRO = -0.02861784 eigenvalues EBANDS = -2266.34733267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38262264 eV energy without entropy = -410.35400480 energy(sigma->0) = -410.37308336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.9158324E+00 (-0.1320066E-01) number of electron 674.0000010 magnetization 22.9717521 augmentation part 199.9604304 magnetization 18.1046003 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.255820 electrons x Angstroem Tr[quadrupol] -14398.035379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001915 eV added-field ion interaction -9.070062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58222E+00 rms(broyden)= 0.58222E+00 rms(prec ) = 0.62624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 6.8732 2.0676 1.5510 1.5510 0.9213 0.9213 0.5172 0.6435 0.6435 0.6508 0.5763 0.5763 0.1122 0.2769 0.2769 0.3224 0.2561 0.2362 0.2112 0.2037 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.58033847 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403976.94456236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62398747 PAW double counting = 61316.99440846 -59693.00255424 entropy T*S EENTRO = -0.02632922 eigenvalues EBANDS = -2273.20587368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29845507 eV energy without entropy = -411.27212585 energy(sigma->0) = -411.28967866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.1228180E-01 (-0.2792874E-02) number of electron 674.0000010 magnetization 25.5558153 augmentation part 199.9676743 magnetization 20.0362360 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.247409 electrons x Angstroem Tr[quadrupol] -14398.063322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001791 eV added-field ion interaction -8.771836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54734E+00 rms(broyden)= 0.54734E+00 rms(prec ) = 0.58587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 6.7742 1.6927 2.0601 1.5047 1.5047 0.8875 0.8875 0.6381 0.6381 0.6829 0.6565 0.6565 0.1122 0.3604 0.2766 0.2766 0.3145 0.2548 0.2399 0.2039 0.2113 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87868818 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403981.29577394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66817519 PAW double counting = 61317.77891146 -59693.58474437 entropy T*S EENTRO = -0.02928384 eigenvalues EBANDS = -2269.38427596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28617327 eV energy without entropy = -411.25688942 energy(sigma->0) = -411.27641199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) : 0.3799402E+00 (-0.9128091E-02) number of electron 674.0000010 magnetization 27.5683444 augmentation part 199.9695566 magnetization 20.4799326 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.234321 electrons x Angstroem Tr[quadrupol] -14398.112327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001606 eV added-field ion interaction -9.006938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50776E+00 rms(broyden)= 0.50776E+00 rms(prec ) = 0.53931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 6.6730 2.7916 2.0484 1.4860 1.4860 0.8986 0.8986 0.6578 0.6578 0.6983 0.6983 0.6612 0.4210 0.1122 0.3276 0.2767 0.2767 0.2663 0.2497 0.2039 0.2104 0.2311 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.64377086 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403989.67319954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18972417 PAW double counting = 61338.05774526 -59713.78051629 entropy T*S EENTRO = -0.02299461 eigenvalues EBANDS = -2261.00289294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90623305 eV energy without entropy = -410.88323844 energy(sigma->0) = -410.89856818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10645 total energy-change (2. order) : 0.6898247E-01 (-0.4122801E-02) number of electron 674.0000010 magnetization 32.3343512 augmentation part 199.9701607 magnetization 24.2489470 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.232613 electrons x Angstroem Tr[quadrupol] -14398.114228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction -9.635318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49260E+00 rms(broyden)= 0.49259E+00 rms(prec ) = 0.52149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 6.4256 4.9677 2.0358 1.4505 1.4505 0.9958 0.9958 0.7483 0.7483 0.6705 0.6705 0.6103 0.5146 0.1122 0.3639 0.2768 0.2768 0.3059 0.2540 0.2376 0.2112 0.2038 0.1790 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01541346 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403993.03203739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.38583018 PAW double counting = 61360.74819939 -59736.64963991 entropy T*S EENTRO = -0.01389843 eigenvalues EBANDS = -2256.97324792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83725058 eV energy without entropy = -410.82335216 energy(sigma->0) = -410.83261777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11989 total energy-change (2. order) : 0.2291003E+00 (-0.1147574E-01) number of electron 674.0000010 magnetization 29.2522543 augmentation part 199.9678936 magnetization 19.5905128 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.229091 electrons x Angstroem Tr[quadrupol] -14398.182027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001535 eV added-field ion interaction -9.489416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59101E+00 rms(broyden)= 0.59100E+00 rms(prec ) = 0.60864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 6.8189 3.2537 2.0310 1.4591 1.4591 0.9735 0.9735 0.5087 0.7902 0.7902 0.6711 0.6711 0.6188 0.5340 0.1122 0.3616 0.2767 0.2767 0.3061 0.2543 0.2382 0.2112 0.2038 0.1782 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.16136371 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403997.40522713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96017379 PAW double counting = 61415.93819516 -59792.45535003 entropy T*S EENTRO = -0.00929615 eigenvalues EBANDS = -2252.48013967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60815029 eV energy without entropy = -410.59885414 energy(sigma->0) = -410.60505157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.4832390E+00 (-0.4438670E-02) number of electron 674.0000010 magnetization 18.6946990 augmentation part 199.9667366 magnetization 9.8977629 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.227579 electrons x Angstroem Tr[quadrupol] -14398.045602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001515 eV added-field ion interaction -10.105814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51818E+00 rms(broyden)= 0.51818E+00 rms(prec ) = 0.53972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 9.0716 2.0341 2.0341 2.0046 1.4996 1.4996 1.1196 1.1196 0.8279 0.8279 0.6574 0.6574 0.5870 0.5870 0.3950 0.1122 0.2767 0.2767 0.3223 0.2920 0.2533 0.2386 0.2112 0.2039 0.1780 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.54498598 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403990.03586886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31532954 PAW double counting = 61383.15177356 -59759.46637849 entropy T*S EENTRO = -0.00730478 eigenvalues EBANDS = -2259.27605627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09138930 eV energy without entropy = -411.08408451 energy(sigma->0) = -411.08895437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15094 total energy-change (2. order) :-0.1025294E+01 (-0.8665981E-01) number of electron 674.0000010 magnetization 9.6745848 augmentation part 200.0038739 magnetization 5.5877234 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.199205 electrons x Angstroem Tr[quadrupol] -14397.369206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001161 eV added-field ion interaction -8.251491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57534E+00 rms(broyden)= 0.57530E+00 rms(prec ) = 0.58273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 14.2777 2.1818 2.1818 2.0732 1.5324 1.5324 1.2209 1.2209 0.7862 0.7862 0.6715 0.6715 0.6105 0.6105 0.4912 0.1122 0.3500 0.2767 0.2767 0.3105 0.2719 0.2556 0.2377 0.2111 0.2039 0.1778 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39966281 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403942.60298257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86691555 PAW double counting = 61292.79020291 -59669.59842983 entropy T*S EENTRO = -0.02475699 eigenvalues EBANDS = -2307.62942537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11668346 eV energy without entropy = -412.09192647 energy(sigma->0) = -412.10843113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14492 total energy-change (2. order) :-0.5872703E+00 (-0.3504254E-01) number of electron 674.0000010 magnetization 5.6701032 augmentation part 200.0444690 magnetization 4.3615537 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.165663 electrons x Angstroem Tr[quadrupol] -14396.792448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000803 eV added-field ion interaction -3.896452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44027E+00 rms(broyden)= 0.44025E+00 rms(prec ) = 0.44763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 16.0786 2.1627 2.1627 2.1004 1.5569 1.5569 1.2095 1.2095 0.7094 0.7094 0.6990 0.6990 0.6293 0.6293 0.4983 0.1122 0.2767 0.2767 0.3268 0.3077 0.3077 0.2613 0.2331 0.2331 0.2114 0.2039 0.1829 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75505966 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403903.20671276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02104170 PAW double counting = 61216.52902293 -59593.57029011 entropy T*S EENTRO = 0.01645459 eigenvalues EBANDS = -2350.93065977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70395373 eV energy without entropy = -412.72040832 energy(sigma->0) = -412.70943859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11580 total energy-change (2. order) :-0.8666114E+00 (-0.6654229E-02) number of electron 674.0000010 magnetization 5.8217463 augmentation part 200.0689488 magnetization 4.9400308 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.157808 electrons x Angstroem Tr[quadrupol] -14396.434618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000729 eV added-field ion interaction -3.711702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29943E+00 rms(broyden)= 0.29943E+00 rms(prec ) = 0.30760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 15.9741 2.1696 2.1696 2.0933 1.5568 1.5568 1.2099 1.2099 0.7101 0.7101 0.6847 0.6847 0.6286 0.6286 0.4900 0.1122 0.3312 0.2767 0.2767 0.2140 0.2140 0.2961 0.2683 0.2683 0.2360 0.2038 0.2110 0.1838 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93988405 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403886.30561738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07258599 PAW double counting = 61188.00445058 -59565.02195934 entropy T*S EENTRO = 0.00886658 eigenvalues EBANDS = -2367.95090561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57056511 eV energy without entropy = -413.57943169 energy(sigma->0) = -413.57352063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.4161656E-01 (-0.5277424E-03) number of electron 674.0000010 magnetization 6.8206590 augmentation part 200.0693275 magnetization 5.9351286 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.158846 electrons x Angstroem Tr[quadrupol] -14396.389112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000738 eV added-field ion interaction -3.736121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28149E+00 rms(broyden)= 0.28149E+00 rms(prec ) = 0.28891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 16.0168 2.2889 2.2889 2.0179 1.5518 1.5518 1.2433 1.2433 0.6907 0.6907 0.6806 0.6806 0.6762 0.6762 0.6411 0.6411 0.4852 0.1122 0.3500 0.2767 0.2767 0.3089 0.2753 0.2554 0.2378 0.2111 0.2039 0.1778 0.1832 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91545597 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403884.79366220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01554613 PAW double counting = 61197.65760567 -59574.74777735 entropy T*S EENTRO = 0.00903073 eigenvalues EBANDS = -2369.35051065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61218167 eV energy without entropy = -413.62121240 energy(sigma->0) = -413.61519191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.1631754E+00 (-0.1235790E-02) number of electron 674.0000010 magnetization 3.9002518 augmentation part 200.0809210 magnetization 2.9367267 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.155696 electrons x Angstroem Tr[quadrupol] -14396.214992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000709 eV added-field ion interaction -3.662038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27685E+00 rms(broyden)= 0.27685E+00 rms(prec ) = 0.28471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 19.6474 2.1887 2.1887 1.8939 1.8939 1.6691 1.3089 1.3089 0.9694 0.9694 0.6689 0.6689 0.6786 0.6786 0.6378 0.6378 0.5261 0.1122 0.3709 0.2767 0.2767 0.3336 0.3073 0.2590 0.2515 0.2383 0.2112 0.2039 0.1832 0.1778 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98956790 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403878.72924800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77182858 PAW double counting = 61240.45577038 -59617.96854978 entropy T*S EENTRO = 0.01244678 eigenvalues EBANDS = -2374.98930296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77535708 eV energy without entropy = -413.78780385 energy(sigma->0) = -413.77950600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13092 total energy-change (2. order) :-0.5394152E+00 (-0.5439619E-02) number of electron 674.0000010 magnetization 1.5517124 augmentation part 200.1559505 magnetization 1.0878813 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.117391 electrons x Angstroem Tr[quadrupol] -14395.376841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -2.060573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13850E+00 rms(broyden)= 0.13850E+00 rms(prec ) = 0.14342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 21.4649 2.2024 2.2024 1.9115 1.9115 1.5490 1.4341 1.4341 1.0340 1.0340 0.7198 0.7198 0.6578 0.6578 0.6593 0.6593 0.5968 0.4484 0.1122 0.3659 0.2767 0.2767 0.3137 0.2969 0.2537 0.2537 0.2379 0.2112 0.2039 0.1833 0.1778 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59133881 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403842.83984085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90430222 PAW double counting = 61285.88713027 -59664.38441756 entropy T*S EENTRO = 0.00114902 eigenvalues EBANDS = -2411.15656419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31477224 eV energy without entropy = -414.31592126 energy(sigma->0) = -414.31515525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12245 total energy-change (2. order) :-0.5349509E+00 (-0.2954459E-02) number of electron 674.0000010 magnetization 1.1193898 augmentation part 200.1894200 magnetization 1.1276144 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.076280 electrons x Angstroem Tr[quadrupol] -14394.630155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -3.387247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98204E-01 rms(broyden)= 0.98200E-01 rms(prec ) = 0.10390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.6610 2.3500 2.3500 1.8691 1.8691 1.4676 1.4676 1.5162 1.0826 1.0826 0.7697 0.7697 0.6544 0.6544 0.6474 0.6474 0.6563 0.1122 0.4025 0.4025 0.3785 0.2767 0.2767 0.3165 0.2910 0.2554 0.2499 0.2383 0.2112 0.2039 0.1833 0.1778 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26489725 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403819.61932162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23845607 PAW double counting = 61288.29505839 -59667.03390774 entropy T*S EENTRO = -0.00180385 eigenvalues EBANDS = -2432.67523172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84972319 eV energy without entropy = -414.84791934 energy(sigma->0) = -414.84912191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11487 total energy-change (2. order) :-0.5458050E+00 (-0.2126960E-02) number of electron 674.0000010 magnetization 1.2427809 augmentation part 200.1955569 magnetization 1.3388083 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.046494 electrons x Angstroem Tr[quadrupol] -14394.071769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -2.758197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74097E-01 rms(broyden)= 0.74095E-01 rms(prec ) = 0.81144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 21.9908 2.5063 2.5063 1.8027 1.8027 1.5626 1.5626 1.2581 1.2581 1.1681 0.8701 0.8701 0.7343 0.6603 0.6603 0.6596 0.6596 0.5508 0.5508 0.1122 0.3732 0.2767 0.2767 0.3367 0.3094 0.2818 0.2518 0.2518 0.2381 0.2112 0.2039 0.1833 0.1778 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89405405 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403802.07873559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64647172 PAW double counting = 61300.70450730 -59679.51280704 entropy T*S EENTRO = -0.00195271 eigenvalues EBANDS = -2450.72919595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39552819 eV energy without entropy = -415.39357548 energy(sigma->0) = -415.39487729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.2435346E+00 (-0.2450915E-02) number of electron 674.0000010 magnetization 1.0834517 augmentation part 200.1943274 magnetization 1.1207105 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.037648 electrons x Angstroem Tr[quadrupol] -14393.516472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -2.345776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82613E-01 rms(broyden)= 0.82611E-01 rms(prec ) = 0.88503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 22.3218 2.5803 2.5803 1.8149 1.8149 1.5705 1.5705 1.3988 1.3988 0.9174 0.9174 0.8275 0.8275 0.6713 0.6713 0.6681 0.6681 0.5496 0.5496 0.1122 0.3662 0.3662 0.2767 0.2767 0.3130 0.2877 0.2039 0.2112 0.2543 0.2543 0.2383 0.2460 0.1833 0.1778 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30649715 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403786.21922952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38633241 PAW double counting = 61308.38640362 -59687.15604928 entropy T*S EENTRO = -0.00214862 eigenvalues EBANDS = -2467.02299861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63906282 eV energy without entropy = -415.63691420 energy(sigma->0) = -415.63834661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) : 0.5342819E-02 (-0.9944048E-03) number of electron 674.0000010 magnetization 0.7804922 augmentation part 200.1959555 magnetization 0.8213793 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.032944 electrons x Angstroem Tr[quadrupol] -14393.152936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -2.052631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74803E-01 rms(broyden)= 0.74802E-01 rms(prec ) = 0.79316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 22.6311 2.5608 2.5608 1.8383 1.8383 1.7243 1.7243 1.3637 1.3637 0.9612 0.9612 0.7823 0.7823 0.7021 0.7021 0.6590 0.6590 0.5683 0.5683 0.4831 0.1122 0.3841 0.2767 0.2767 0.3327 0.3067 0.2831 0.2535 0.2510 0.2381 0.2112 0.2039 0.1778 0.1715 0.1832 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59965199 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403775.15608725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37296063 PAW double counting = 61308.03035110 -59686.75408678 entropy T*S EENTRO = -0.00192710 eigenvalues EBANDS = -2478.40671263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63372000 eV energy without entropy = -415.63179290 energy(sigma->0) = -415.63307764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.3670791E-01 (-0.5541256E-03) number of electron 674.0000010 magnetization 0.6189608 augmentation part 200.1972329 magnetization 0.6967856 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.031930 electrons x Angstroem Tr[quadrupol] -14392.899417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.894201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63753E-01 rms(broyden)= 0.63752E-01 rms(prec ) = 0.66981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 22.8753 2.7549 2.5429 2.5429 1.8665 1.8665 1.4068 1.4068 1.3421 1.0591 1.0591 0.8049 0.8049 0.6564 0.6564 0.7021 0.7021 0.6673 0.6673 0.5108 0.1122 0.3938 0.3693 0.2767 0.2767 0.3179 0.3047 0.2799 0.2520 0.2510 0.2381 0.2112 0.2039 0.1833 0.1778 0.1715 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75808401 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403767.11664027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32574106 PAW double counting = 61301.27296202 -59679.91030661 entropy T*S EENTRO = -0.00186625 eigenvalues EBANDS = -2486.68053191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67042792 eV energy without entropy = -415.66856167 energy(sigma->0) = -415.66980583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11984 total energy-change (2. order) :-0.7496145E-01 (-0.1424886E-02) number of electron 674.0000010 magnetization 0.5649288 augmentation part 200.1941381 magnetization 0.6244138 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.033054 electrons x Angstroem Tr[quadrupol] -14392.445901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.960863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58616E-01 rms(broyden)= 0.58615E-01 rms(prec ) = 0.64057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 22.9578 3.4459 2.4865 2.4865 1.8691 1.8691 1.4856 1.4856 1.3726 1.1374 1.1374 0.8426 0.8426 0.6616 0.6616 0.6661 0.6661 0.7075 0.5959 0.5959 0.4765 0.1122 0.3844 0.2767 0.2767 0.3447 0.3115 0.2983 0.2732 0.2521 0.2505 0.2381 0.2112 0.2039 0.1833 0.1778 0.1714 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69141926 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403753.86331454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25938693 PAW double counting = 61286.60003684 -59664.99763111 entropy T*S EENTRO = -0.00119411 eigenvalues EBANDS = -2500.11622266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74538937 eV energy without entropy = -415.74419526 energy(sigma->0) = -415.74499133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.9883943E-01 (-0.1093459E-02) number of electron 674.0000010 magnetization 0.4450060 augmentation part 200.1919189 magnetization 0.4780129 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.043967 electrons x Angstroem Tr[quadrupol] -14392.034773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -2.477097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47599E-01 rms(broyden)= 0.47598E-01 rms(prec ) = 0.51088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 23.0225 4.6371 2.3003 2.3003 1.8402 1.8402 1.4624 1.4624 1.5351 1.3088 1.3088 0.8881 0.8881 0.7077 0.7077 0.6732 0.6732 0.7300 0.6358 0.6358 0.4994 0.4123 0.1122 0.3693 0.2767 0.2767 0.3260 0.3062 0.2840 0.2598 0.2533 0.2499 0.2381 0.2112 0.2039 0.1833 0.1778 0.1714 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17516130 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403742.19790646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15047660 PAW double counting = 61283.84826336 -59662.13913989 entropy T*S EENTRO = -0.00080841 eigenvalues EBANDS = -2511.36240532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84422880 eV energy without entropy = -415.84342039 energy(sigma->0) = -415.84395933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12151 total energy-change (2. order) :-0.1551456E+00 (-0.1020105E-02) number of electron 674.0000010 magnetization 0.3957994 augmentation part 200.1903083 magnetization 0.4028039 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063588 electrons x Angstroem Tr[quadrupol] -14391.616434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -3.203131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37721E-01 rms(broyden)= 0.37720E-01 rms(prec ) = 0.46020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 23.1226 5.6840 2.4264 2.4264 1.8347 1.8347 1.7891 1.3913 1.3913 1.1486 1.1486 0.9636 0.9636 0.7564 0.7564 0.7810 0.6648 0.6648 0.6617 0.6617 0.5003 0.5003 0.1122 0.3741 0.3584 0.2767 0.2767 0.3121 0.3057 0.2836 0.2039 0.2112 0.2381 0.2567 0.2508 0.2508 0.1833 0.1778 0.1714 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.44906581 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403729.63943975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96972818 PAW double counting = 61284.36425520 -59662.58851068 entropy T*S EENTRO = -0.00097566 eigenvalues EBANDS = -2523.23562756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99937442 eV energy without entropy = -415.99839876 energy(sigma->0) = -415.99904920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.7837051E-01 (-0.3572278E-03) number of electron 674.0000010 magnetization 0.3100013 augmentation part 200.1871359 magnetization 0.2905291 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.073200 electrons x Angstroem Tr[quadrupol] -14391.469428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -3.468889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28823E-01 rms(broyden)= 0.28823E-01 rms(prec ) = 0.35528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 23.1793 6.7172 2.5327 2.5327 1.8340 1.8340 1.9564 1.3919 1.3919 1.1009 1.1009 1.0086 1.0086 0.7905 0.7905 0.7424 0.6623 0.6623 0.6598 0.6598 0.5479 0.5479 0.1122 0.4163 0.3971 0.3494 0.2767 0.2767 0.3108 0.3045 0.2812 0.2039 0.2112 0.2381 0.2520 0.2520 0.2465 0.1833 0.1778 0.1714 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18326901 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403725.01628075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87744211 PAW double counting = 61284.80440132 -59663.00926597 entropy T*S EENTRO = -0.00095464 eigenvalues EBANDS = -2527.59848603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07774493 eV energy without entropy = -416.07679028 energy(sigma->0) = -416.07742671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.4402327E-01 (-0.1394089E-03) number of electron 674.0000010 magnetization 0.2125512 augmentation part 200.1864714 magnetization 0.1876493 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.078228 electrons x Angstroem Tr[quadrupol] -14391.392485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -3.707163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20344E-01 rms(broyden)= 0.20343E-01 rms(prec ) = 0.23831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 23.1397 8.8973 2.7505 2.7505 1.8379 1.8379 2.0303 1.4114 1.4114 1.2955 1.2955 1.0249 1.0249 0.8376 0.8376 0.7435 0.6668 0.6668 0.7036 0.7036 0.6198 0.6198 0.4879 0.1122 0.4004 0.3666 0.2767 0.2767 0.3269 0.3063 0.2973 0.2771 0.2039 0.2112 0.2381 0.2532 0.2493 0.2464 0.1833 0.1778 0.1714 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94497239 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403722.90615180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82062755 PAW double counting = 61288.54110986 -59666.79043823 entropy T*S EENTRO = -0.00130235 eigenvalues EBANDS = -2529.41271564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12176820 eV energy without entropy = -416.12046584 energy(sigma->0) = -416.12133408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.1095189E+00 (-0.2047482E-03) number of electron 674.0000010 magnetization 0.1004970 augmentation part 200.1886548 magnetization 0.0726255 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.091660 electrons x Angstroem Tr[quadrupol] -14391.310475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -4.070240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20739E-01 rms(broyden)= 0.20738E-01 rms(prec ) = 0.25547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 23.2628 10.1652 2.8288 2.8288 1.8392 1.8392 1.9057 1.4182 1.4182 1.4721 1.3360 1.0360 1.0360 0.8443 0.8443 0.7868 0.7166 0.7166 0.6648 0.6648 0.6400 0.6400 0.5014 0.4534 0.1122 0.3829 0.3635 0.2767 0.2767 0.3254 0.3023 0.2976 0.2768 0.2039 0.2112 0.2381 0.2526 0.2505 0.2454 0.1833 0.1778 0.1714 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58182911 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403720.75071835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70019313 PAW double counting = 61295.67500785 -59674.01686243 entropy T*S EENTRO = -0.00166799 eigenvalues EBANDS = -2531.10119845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23128710 eV energy without entropy = -416.22961912 energy(sigma->0) = -416.23073111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.5272736E-01 (-0.5689135E-04) number of electron 674.0000010 magnetization 0.0270309 augmentation part 200.1905017 magnetization 0.0118657 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.100518 electrons x Angstroem Tr[quadrupol] -14391.317219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -4.163662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11238E-01 rms(broyden)= 0.11238E-01 rms(prec ) = 0.13226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 23.2815 10.9634 2.7115 2.7115 1.8376 1.8376 2.0514 2.0514 1.4148 1.4148 1.0609 1.0609 1.0362 0.8501 0.8501 0.7882 0.7882 0.7308 0.7308 0.6648 0.6648 0.6110 0.6110 0.4984 0.1122 0.3936 0.3694 0.2767 0.2767 0.3358 0.3079 0.3079 0.2900 0.2746 0.2039 0.2112 0.2381 0.2529 0.2502 0.2451 0.1833 0.1778 0.1714 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48835700 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403720.72106691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64911001 PAW double counting = 61295.17471421 -59673.51967646 entropy T*S EENTRO = -0.00165611 eigenvalues EBANDS = -2531.03592623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28401447 eV energy without entropy = -416.28235836 energy(sigma->0) = -416.28346243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) :-0.1241497E-01 (-0.2791836E-04) number of electron 674.0000010 magnetization 0.0257653 augmentation part 200.1905723 magnetization 0.0230561 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.106777 electrons x Angstroem Tr[quadrupol] -14391.357491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction -4.104331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70104E-02 rms(broyden)= 0.70098E-02 rms(prec ) = 0.75102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 23.3622 11.1821 2.7427 1.5993 1.5993 1.8683 1.8683 1.5633 1.4269 1.4269 1.0196 1.0196 0.7622 0.7622 0.6999 0.6999 0.5284 0.5284 0.5692 0.5692 0.4043 0.3724 0.3647 0.1568 0.3324 0.1673 0.1716 0.1776 0.1833 0.2007 0.2106 0.3089 0.3089 0.3022 0.2790 0.2698 0.2514 0.2514 0.2418 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54765047 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403721.62557714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64625129 PAW double counting = 61293.14652835 -59671.46694036 entropy T*S EENTRO = -0.00152357 eigenvalues EBANDS = -2530.22494850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29642943 eV energy without entropy = -416.29490586 energy(sigma->0) = -416.29592157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9362 total energy-change (2. order) :-0.1524999E-02 (-0.7991503E-05) number of electron 674.0000010 magnetization 0.0106382 augmentation part 200.1903766 magnetization 0.0116463 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108688 electrons x Angstroem Tr[quadrupol] -14391.370501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -4.177781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45012E-02 rms(broyden)= 0.45009E-02 rms(prec ) = 0.49061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 23.3607 11.4085 2.7160 1.5947 1.5947 1.7524 1.7524 1.6861 1.4198 1.4198 1.2079 0.9996 0.9996 0.7585 0.7585 0.6738 0.5501 0.5501 0.5761 0.5761 0.5245 0.4194 0.3628 0.3628 0.3270 0.3097 0.3097 0.2989 0.1663 0.1707 0.1722 0.1763 0.1834 0.1977 0.2099 0.2781 0.2573 0.2498 0.2498 0.2473 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47418811 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403722.22074065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64877469 PAW double counting = 61294.32130395 -59672.65695646 entropy T*S EENTRO = -0.00152063 eigenvalues EBANDS = -2529.54513347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29795443 eV energy without entropy = -416.29643380 energy(sigma->0) = -416.29744756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8559 total energy-change (2. order) :-0.3148682E-02 (-0.5901894E-05) number of electron 674.0000010 magnetization -0.0041909 augmentation part 200.1901502 magnetization 0.0004286 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.112866 electrons x Angstroem Tr[quadrupol] -14391.392238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -4.338406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43276E-02 rms(broyden)= 0.43273E-02 rms(prec ) = 0.52207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 23.3111 11.6624 2.7451 2.2052 1.5821 1.5821 1.7519 1.7519 1.4258 1.4258 1.2972 1.0497 1.0497 0.7699 0.7699 0.6665 0.6665 0.5484 0.5484 0.5643 0.5643 0.4272 0.3744 0.3631 0.1670 0.1718 0.1798 0.1798 0.1851 0.1910 0.3293 0.3196 0.3196 0.2094 0.3038 0.2925 0.2757 0.2502 0.2502 0.2470 0.2451 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31353636 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403723.15736529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65041771 PAW double counting = 61294.15359350 -59672.49772167 entropy T*S EENTRO = -0.00154845 eigenvalues EBANDS = -2528.44414531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30110311 eV energy without entropy = -416.29955466 energy(sigma->0) = -416.30058696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8325 total energy-change (2. order) :-0.3236977E-02 (-0.4902441E-05) number of electron 674.0000010 magnetization 0.0011409 augmentation part 200.1895007 magnetization 0.0065109 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.118445 electrons x Angstroem Tr[quadrupol] -14391.445084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction -4.199440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35568E-02 rms(broyden)= 0.35566E-02 rms(prec ) = 0.46303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 23.2977 11.7990 2.8074 2.4348 1.5854 1.5854 1.8406 1.8406 1.4244 1.4244 1.3130 1.0981 1.0981 0.7713 0.7713 0.7392 0.7392 0.5285 0.5285 0.5873 0.5873 0.5248 0.4115 0.3605 0.3605 0.1670 0.1717 0.1785 0.1785 0.1843 0.1936 0.2095 0.3296 0.3246 0.3047 0.2953 0.2953 0.2756 0.2511 0.2511 0.2440 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45246396 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403724.56678659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65468476 PAW double counting = 61293.40739001 -59671.75757674 entropy T*S EENTRO = -0.00156863 eigenvalues EBANDS = -2527.17507689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30434009 eV energy without entropy = -416.30277146 energy(sigma->0) = -416.30381721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7401 total energy-change (2. order) :-0.1557935E-02 (-0.2187224E-05) number of electron 674.0000010 magnetization 0.0017362 augmentation part 200.1891166 magnetization 0.0046442 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.121494 electrons x Angstroem Tr[quadrupol] -14391.484246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -3.945045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24525E-02 rms(broyden)= 0.24523E-02 rms(prec ) = 0.28925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 23.3158 11.8787 3.1199 2.6044 1.5901 1.5901 1.8767 1.8767 1.4216 1.4216 1.5368 1.1087 1.1087 0.7559 0.7559 0.8188 0.8188 0.5610 0.5610 0.6017 0.5701 0.5701 0.4174 0.3702 0.3702 0.3617 0.1691 0.1671 0.1718 0.1767 0.1836 0.1970 0.2099 0.3294 0.3080 0.3001 0.3001 0.2801 0.2752 0.2502 0.2502 0.2435 0.2480 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70683752 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403725.41063681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65717729 PAW double counting = 61292.95473767 -59671.30737193 entropy T*S EENTRO = -0.00156629 eigenvalues EBANDS = -2526.58720551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30589803 eV energy without entropy = -416.30433174 energy(sigma->0) = -416.30537593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7278 total energy-change (2. order) :-0.1447684E-02 (-0.2118079E-05) number of electron 674.0000010 magnetization 0.0104845 augmentation part 200.1889280 magnetization 0.0128187 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.125064 electrons x Angstroem Tr[quadrupol] -14391.524240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -3.687840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17109E-02 rms(broyden)= 0.17106E-02 rms(prec ) = 0.20335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 17.8538 11.7746 2.8929 2.7009 2.1096 1.7664 1.7664 1.4061 1.4061 1.0614 1.0614 0.9457 0.6690 0.6690 0.6634 0.6634 0.6859 0.6597 0.5416 0.5416 0.1223 0.4203 0.3829 0.3829 0.1672 0.1715 0.1776 0.1835 0.3396 0.3327 0.2108 0.3081 0.2944 0.2821 0.2744 0.2612 0.2393 0.2492 0.2461 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96401739 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403726.34730484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65992153 PAW double counting = 61292.12633605 -59670.47918933 entropy T*S EENTRO = -0.00157197 eigenvalues EBANDS = -2525.91168456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30734571 eV energy without entropy = -416.30577374 energy(sigma->0) = -416.30682172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6742 total energy-change (2. order) :-0.7692709E-03 (-0.1251780E-05) number of electron 674.0000010 magnetization -0.0023043 augmentation part 200.1885386 magnetization -0.0016516 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.127257 electrons x Angstroem Tr[quadrupol] -14391.595495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -2.613455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12238E-02 rms(broyden)= 0.12233E-02 rms(prec ) = 0.13601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 17.7811 11.8516 3.0717 2.7087 2.1879 1.7198 1.7198 1.4904 1.4904 1.0526 1.0526 1.0268 0.6764 0.6764 0.7805 0.6500 0.6500 0.6738 0.5540 0.5540 0.1223 0.4258 0.3856 0.3856 0.3935 0.1672 0.1715 0.1776 0.1835 0.2109 0.3359 0.3286 0.3065 0.2937 0.2809 0.2742 0.2611 0.2399 0.2492 0.2432 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03838623 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.00680254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66259294 PAW double counting = 61291.69947193 -59670.04949671 entropy T*S EENTRO = -0.00156368 eigenvalues EBANDS = -2526.33283318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30811498 eV energy without entropy = -416.30655130 energy(sigma->0) = -416.30759375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6459 total energy-change (2. order) :-0.6999040E-03 (-0.5304244E-06) number of electron 674.0000010 magnetization -0.0131747 augmentation part 200.1883652 magnetization -0.0106068 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.129662 electrons x Angstroem Tr[quadrupol] -14391.362035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction -7.305172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16125E-02 rms(broyden)= 0.16122E-02 rms(prec ) = 0.22422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 17.9638 11.8752 3.3182 2.7038 2.2087 1.7467 1.7467 1.4480 1.4480 1.4345 1.0777 1.0777 0.6849 0.6849 0.7898 0.7898 0.5803 0.5803 0.6046 0.6046 0.5538 0.0867 0.4252 0.3867 0.3867 0.1671 0.1714 0.1776 0.1834 0.2107 0.3522 0.3360 0.3239 0.3049 0.2943 0.2810 0.2735 0.2609 0.2384 0.2492 0.2432 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.34665055 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.27148792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66287580 PAW double counting = 61291.34501218 -59669.69397218 entropy T*S EENTRO = -0.00156766 eigenvalues EBANDS = -2521.37845568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30881488 eV energy without entropy = -416.30724723 energy(sigma->0) = -416.30829233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5497 total energy-change (2. order) :-0.5192998E-03 (-0.3334656E-06) number of electron 674.0000010 magnetization -0.0112973 augmentation part 200.1883977 magnetization -0.0068687 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.131822 electrons x Angstroem Tr[quadrupol] -14391.242961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -9.786723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18062E-02 rms(broyden)= 0.18059E-02 rms(prec ) = 0.25075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 18.2680 11.8992 3.5875 2.7058 2.2002 1.4715 1.4715 1.7834 1.7834 1.6637 1.0239 1.0239 0.8296 0.8296 0.7294 0.7294 0.5727 0.5727 0.6453 0.5695 0.5695 0.0823 0.4305 0.4039 0.3774 0.1671 0.1714 0.1776 0.1834 0.2107 0.3537 0.3398 0.3330 0.3069 0.3028 0.2881 0.2813 0.2736 0.2598 0.2372 0.2432 0.2491 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.86508366 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.41781685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66286964 PAW double counting = 61291.19926240 -59669.54810601 entropy T*S EENTRO = -0.00156524 eigenvalues EBANDS = -2518.75119181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30933418 eV energy without entropy = -416.30776894 energy(sigma->0) = -416.30881244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4157 total energy-change (2. order) :-0.1967092E-03 (-0.1578986E-06) number of electron 674.0000010 magnetization -0.0099967 augmentation part 200.1883959 magnetization -0.0062125 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.132524 electrons x Angstroem Tr[quadrupol] -14391.204281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction -10.629584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10667E-02 rms(broyden)= 0.10662E-02 rms(prec ) = 0.14060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 18.2854 11.9364 3.8629 2.7056 2.2151 1.4934 1.4934 1.7708 1.7708 1.8004 1.0293 1.0293 0.9318 0.7171 0.7171 0.7647 0.7647 0.5828 0.5828 0.5911 0.5911 0.0679 0.5283 0.4473 0.3928 0.3758 0.1671 0.1713 0.1776 0.1834 0.2099 0.3528 0.3389 0.3325 0.3013 0.3013 0.2800 0.2800 0.2373 0.2695 0.2596 0.2432 0.2491 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.02221729 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.51298822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66310185 PAW double counting = 61291.19326417 -59669.54238440 entropy T*S EENTRO = -0.00156178 eigenvalues EBANDS = -2517.81330983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30953089 eV energy without entropy = -416.30796912 energy(sigma->0) = -416.30901030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5782 total energy-change (2. order) :-0.1591816E-03 (-0.2552841E-06) number of electron 674.0000010 magnetization -0.0151259 augmentation part 200.1884712 magnetization -0.0117032 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.132511 electrons x Angstroem Tr[quadrupol] -14391.206365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction -10.628611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97957E-03 rms(broyden)= 0.97901E-03 rms(prec ) = 0.12272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 11.9043 11.9043 3.6923 2.6369 2.1410 1.5815 1.5815 1.7304 1.4089 0.8347 0.8347 0.9709 0.8902 0.6735 0.6735 0.7679 0.0347 0.6302 0.6302 0.6182 0.4918 0.3999 0.3999 0.1671 0.1712 0.1774 0.1834 0.3757 0.3500 0.3384 0.3244 0.3095 0.2918 0.2823 0.2375 0.2705 0.2634 0.2431 0.2495 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.02318969 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.62511742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66335185 PAW double counting = 61291.18189246 -59669.53141913 entropy T*S EENTRO = -0.00155729 eigenvalues EBANDS = -2517.70216026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30969008 eV energy without entropy = -416.30813278 energy(sigma->0) = -416.30917098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3950 total energy-change (2. order) :-0.6507364E-04 (-0.7023685E-07) number of electron 674.0000010 magnetization -0.0120146 augmentation part 200.1885637 magnetization -0.0073430 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.132404 electrons x Angstroem Tr[quadrupol] -14391.205072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction -10.620013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10370E-02 rms(broyden)= 0.10365E-02 rms(prec ) = 0.12694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 12.0801 12.0801 3.7733 2.6384 2.1690 1.8541 1.5135 1.5135 1.3892 0.8963 0.8963 1.0113 0.6465 0.6465 0.8461 0.8068 0.6581 0.6581 0.6515 0.0345 0.5016 0.4525 0.3958 0.3889 0.1671 0.1712 0.1773 0.1835 0.3440 0.3440 0.3372 0.3262 0.3095 0.2898 0.2790 0.2705 0.2361 0.2551 0.2430 0.2494 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.03178897 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.63473936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66309184 PAW double counting = 61291.17320688 -59669.52277160 entropy T*S EENTRO = -0.00155429 eigenvalues EBANDS = -2517.70090762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30975515 eV energy without entropy = -416.30820086 energy(sigma->0) = -416.30923705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) :-0.5805265E-04 (-0.2861454E-07) number of electron 674.0000010 magnetization -0.0070803 augmentation part 200.1885473 magnetization -0.0033006 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.132310 electrons x Angstroem Tr[quadrupol] -14391.224360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -10.217708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10428E-02 rms(broyden)= 0.10423E-02 rms(prec ) = 0.13671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 12.1978 12.1978 3.7796 2.6383 2.3351 1.8638 1.3848 1.3848 1.3734 1.0518 1.0518 1.0112 0.6449 0.6449 0.8326 0.8326 0.7547 0.6504 0.6504 0.0339 0.5684 0.4865 0.3992 0.3992 0.1671 0.1712 0.1774 0.1834 0.3529 0.3529 0.3433 0.3336 0.3092 0.2927 0.2347 0.2824 0.2697 0.2697 0.2430 0.2479 0.2479 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.43409483 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.68208610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66320157 PAW double counting = 61291.18901020 -59669.53842291 entropy T*S EENTRO = -0.00155745 eigenvalues EBANDS = -2518.05618335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30981320 eV energy without entropy = -416.30825575 energy(sigma->0) = -416.30929405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2666 total energy-change (2. order) : 0.3472982E-05 (-0.1634784E-07) number of electron 674.0000010 magnetization -0.0070803 augmentation part 200.1885473 magnetization -0.0033006 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.132199 electrons x Angstroem Tr[quadrupol] -14391.242467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000511 eV added-field ion interaction -9.814702 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.83710150 Ewald energy TEWEN = 353807.73149672 -Hartree energ DENC = -403727.68057842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66320185 PAW double counting = 61291.21303055 -59669.56213271 entropy T*S EENTRO = -0.00155808 eigenvalues EBANDS = -2518.46100445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30980973 eV energy without entropy = -416.30825165 energy(sigma->0) = -416.30929037 -------------------------------------------------------------------------------------------------------- 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 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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) -37.71783 E6 (eV) : -19.9424 E8 (eV) : -17.7754 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389281.31502388703.81609************ -361.63807 -192.11243 -37.30453 Hartree399559.25500399105.86015************ -263.78124 -167.10253 12.25455 E(xc) -2990.90415 -2991.17126 -3009.46913 -0.41628 -0.29388 -0.21003 Local ************************806955.47001 610.82769 355.53517 17.66453 n-local 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-.130E+02 0.423E-03 0.291E-03 -.551E-02 ----------------------------------------------------------------------------------------------- -.699E+02 -.556E+02 0.332E+01 -.568E-13 0.313E-12 0.114E-11 0.699E+02 0.556E+02 -.469E+01 0.310E-03 0.209E-03 0.137E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00211 6.36542 0.01813 0.001798 -0.000930 -0.008419 9.61886 8.76637 0.01596 0.002209 -0.001743 -0.004931 8.23243 6.36659 0.01684 0.001516 -0.000507 -0.009215 6.84465 8.76662 0.02526 0.000930 -0.001675 -0.006264 12.38748 3.96438 0.01958 0.001992 -0.000408 -0.006608 11.00385 1.56234 0.03027 0.001433 -0.000228 -0.004096 9.61792 3.96418 0.02020 0.001415 -0.000275 -0.009031 2.68878 1.56537 0.01947 0.001079 0.001172 -0.008976 15.16066 8.76612 0.03098 0.002059 -0.001051 -0.004577 13.77260 6.36713 0.01597 0.002979 -0.000810 -0.005134 12.38771 8.76580 0.02331 0.002249 -0.000823 -0.004830 5.45948 6.36630 0.01468 0.002150 0.000293 -0.007730 8.23122 1.56259 0.02562 0.001838 -0.000578 -0.006403 6.84683 3.96367 0.01815 0.001336 -0.000315 -0.012601 5.45998 1.56281 0.02338 0.001151 -0.000766 -0.009760 4.07346 3.96407 0.01338 0.000709 -0.000971 -0.011565 12.38803 7.16078 2.31582 0.001824 -0.000570 -0.007591 11.00325 4.75746 2.31469 0.000277 -0.000769 -0.011581 9.61829 7.16399 2.31149 -0.001336 -0.002970 -0.004169 13.77448 4.76009 2.30625 -0.000425 -0.000446 -0.007814 11.00338 9.56117 2.32203 0.001231 0.000802 -0.007544 4.07612 2.36111 2.31549 -0.002489 -0.000526 -0.011704 8.23381 9.56581 2.31256 -0.001393 -0.000956 -0.009817 12.39230 2.35780 2.32053 -0.006499 0.002996 -0.003962 8.23100 4.76028 2.30969 -0.001676 -0.000179 -0.008157 6.84356 7.16068 2.31285 0.001806 -0.000434 -0.003534 5.45808 4.75933 2.30403 -0.001768 -0.000635 -0.015354 15.16063 7.15889 2.31634 0.000760 0.000454 -0.003644 9.61866 2.35622 2.32059 -0.000455 0.002373 -0.008078 13.77377 9.56040 2.32550 0.001721 -0.000141 -0.006353 6.84542 2.35878 2.31826 0.001469 0.000761 -0.010985 16.54711 9.55456 2.33371 -0.001019 -0.000674 -0.005941 5.45954 3.15136 4.56635 -0.000222 -0.000582 -0.012939 4.06863 5.55286 4.55349 -0.000252 -0.000391 -0.002159 2.68241 3.15209 4.57028 -0.007351 -0.001237 -0.013670 12.38366 5.55090 4.56559 -0.001650 0.001475 -0.008373 6.84647 0.75616 4.58386 -0.001565 0.000355 -0.010206 11.00231 7.95652 4.57740 -0.001619 -0.002080 -0.009266 4.07236 0.75769 4.57857 -0.002704 -0.003981 -0.011580 13.77344 7.96131 4.57569 -0.000686 -0.000868 -0.005745 9.62027 5.55286 4.56272 -0.014646 0.006710 0.011027 8.23886 3.15140 4.56773 -0.000482 0.002442 -0.011208 6.84347 5.55514 4.55503 0.004198 0.007336 0.008847 11.00340 3.14767 4.57713 -0.006802 0.005111 -0.002658 8.23092 7.96938 4.55997 0.000366 -0.023369 0.020821 1.29920 0.75419 4.58318 -0.000746 -0.002627 -0.010521 5.45884 7.94883 4.59086 -0.000304 -0.001400 -0.003680 9.61797 0.75229 4.58830 0.001390 -0.001343 -0.008046 6.84558 3.93532 6.83428 -0.010702 0.002157 -0.024287 5.45609 1.54316 6.88050 0.000075 -0.001454 -0.011478 4.05305 3.93541 6.83525 -0.003927 -0.008777 -0.019881 8.23065 1.54792 6.88584 -0.000270 -0.002954 -0.026077 5.45216 6.34483 6.85337 0.005075 -0.001294 -0.007208 15.15284 8.75365 6.88923 -0.001054 -0.002814 -0.006176 13.75184 6.35773 6.84017 0.000196 -0.003490 -0.004137 12.38337 8.75522 6.88281 -0.001136 -0.001945 -0.007959 2.67938 1.54395 6.88007 -0.001647 -0.000978 -0.013293 12.37766 3.94910 6.87321 -0.000439 -0.000017 -0.007466 10.99787 1.54913 6.88699 -0.005765 0.001750 -0.008616 9.61998 3.94772 6.87364 0.020169 -0.001003 -0.072893 9.61555 8.75605 6.87553 -0.010142 -0.014453 -0.011620 8.24387 6.36580 6.82926 -0.009307 0.028977 -0.033068 6.84578 8.75501 6.88065 0.004124 -0.015674 -0.011113 11.00025 6.35289 6.87355 -0.012893 -0.004474 -0.001942 8.27228 3.72147 9.72426 0.334063 -1.089705 -0.058670 8.29106 5.45175 8.82602 0.500353 0.589623 0.225473 5.54447 4.89688 9.60267 0.085118 0.076105 0.018344 4.68959 6.19543 9.59982 -0.079897 0.067500 0.126080 7.68430 5.01109 9.48442 -0.962665 0.172645 0.295439 4.73259 5.29766 9.22551 -0.040533 0.074583 0.037381 8.50332 3.28823 10.67954 -0.043215 -0.199936 0.258715 6.39597 4.38665 11.57373 0.673133 -0.041234 0.094461 7.82189 4.57850 11.31025 -0.424508 0.401838 -0.414279 ----------------------------------------------------------------------------------- total drift: -0.000253 -0.000113 0.001595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0276364876 eV energy without entropy= -454.0260784120 energy(sigma->0) = -454.02711713 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 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 0.375 0.214 7.202 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 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 7.838 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 7.836 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 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 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.203 7.793 53 0.362 0.215 7.206 7.783 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.209 7.801 61 0.376 0.216 7.201 7.793 62 0.383 0.225 7.215 7.823 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 1.073 0.807 0.386 2.266 66 1.141 0.677 0.336 2.154 67 1.158 0.642 0.350 2.151 68 1.179 0.629 0.353 2.162 69 0.152 0.631 0.000 0.782 70 0.147 0.639 0.000 0.787 71 0.152 0.630 0.000 0.782 72 0.154 0.623 0.000 0.778 73 0.529 0.671 0.090 1.290 -------------------------------------------------- tot 29.37 21.56 462.37 513.31 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): 5542.685 User time (sec): 4337.281 System time (sec): 1205.405 Elapsed time (sec): 5546.584 Maximum memory used (kb): 212140. Average memory used (kb): N/A Minor page faults: 162567 Major page faults: 0 Voluntary context switches: 2955