vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.01 20:17:28 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 66 2.74 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.564 0.377 0.335- 71 0.99 73 1.92 66 2.01 66 0.468 0.563 0.303- 69 1.10 65 2.01 62 2.19 60 2.74 67 0.245 0.510 0.331- 70 0.99 68 1.55 68 0.101 0.645 0.330- 70 0.98 67 1.55 69 0.418 0.534 0.330- 66 1.10 70 0.151 0.552 0.317- 68 0.98 67 0.99 71 0.596 0.342 0.366- 65 0.99 72 0.348 0.458 0.397- 73 0.465 0.479 0.388- 65 1.92 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660857570 0.662968390 0.000642450 0.411059950 0.913031560 0.000559840 0.410987970 0.663079940 0.000600770 0.160834380 0.913054400 0.000883070 0.910850410 0.412890850 0.000687590 0.911141810 0.162720080 0.001047800 0.661058380 0.412873440 0.000715420 0.160997440 0.163018580 0.000678840 0.910929360 0.913000790 0.001078580 0.910656390 0.663143170 0.000560070 0.660831430 0.912967490 0.000811320 0.160891680 0.663048560 0.000523360 0.661041390 0.162750920 0.000894410 0.411142660 0.412821360 0.000650900 0.411082300 0.162773080 0.000819250 0.160974570 0.412865490 0.000481990 0.744446330 0.745791270 0.079724150 0.744687910 0.495492390 0.079705410 0.494455300 0.746126710 0.079586800 0.994524620 0.495759770 0.079397140 0.494561780 0.995783080 0.079938580 0.244691740 0.245905980 0.079713570 0.244552300 0.996223090 0.079633750 0.994976400 0.245552060 0.079888150 0.494510470 0.495804060 0.079534080 0.244374520 0.745787580 0.079633570 0.244482440 0.495694230 0.079346610 0.994640620 0.745593100 0.079743730 0.744886710 0.245385940 0.079894250 0.744482870 0.995711200 0.080057660 0.494590230 0.245670710 0.079819760 0.994951610 0.995091410 0.080342790 0.328353390 0.328233610 0.157214060 0.077830980 0.578326640 0.156748500 0.077810860 0.328287800 0.157330380 0.827902150 0.578108300 0.157163630 0.578149270 0.078757170 0.157793270 0.578030190 0.828667150 0.157575900 0.327857830 0.078905470 0.157617950 0.827732260 0.829162880 0.157508250 0.578544680 0.578314830 0.157092560 0.578996050 0.328218480 0.157263700 0.328012890 0.578524770 0.156831310 0.828550950 0.327819570 0.157568020 0.327406930 0.829970170 0.156986630 0.077912820 0.078531710 0.157775890 0.078450860 0.827834200 0.158046520 0.828336620 0.078341300 0.157945570 0.412655710 0.409855460 0.235377190 0.411754670 0.160735920 0.236846750 0.160655300 0.409855470 0.235286920 0.661762590 0.161212800 0.237056480 0.161403630 0.660769740 0.235941870 0.910898820 0.911683960 0.237147180 0.909295090 0.662151520 0.235446630 0.661000360 0.911859430 0.236922950 0.161275750 0.160786250 0.236834380 0.910751350 0.411287360 0.236596270 0.911310450 0.161317670 0.237074830 0.662022220 0.411163960 0.236728310 0.411343110 0.911890770 0.236687670 0.411968490 0.663152200 0.234957920 0.161565070 0.911805970 0.236863520 0.661336970 0.661642170 0.236607110 0.563871840 0.377336250 0.334526000 0.468262830 0.563345330 0.302872030 0.245166510 0.509569120 0.330611090 0.100836800 0.645215320 0.330282900 0.418107710 0.534464730 0.330020890 0.150848910 0.551584910 0.317307940 0.595552680 0.342386440 0.366174880 0.348452070 0.457541850 0.397376000 0.465032920 0.479320120 0.388175930 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66085757 0.66296839 0.00064245 0.41105995 0.91303156 0.00055984 0.41098797 0.66307994 0.00060077 0.16083438 0.91305440 0.00088307 0.91085041 0.41289085 0.00068759 0.91114181 0.16272008 0.00104780 0.66105838 0.41287344 0.00071542 0.16099744 0.16301858 0.00067884 0.91092936 0.91300079 0.00107858 0.91065639 0.66314317 0.00056007 0.66083143 0.91296749 0.00081132 0.16089168 0.66304856 0.00052336 0.66104139 0.16275092 0.00089441 0.41114266 0.41282136 0.00065090 0.41108230 0.16277308 0.00081925 0.16097457 0.41286549 0.00048199 0.74444633 0.74579127 0.07972415 0.74468791 0.49549239 0.07970541 0.49445530 0.74612671 0.07958680 0.99452462 0.49575977 0.07939714 0.49456178 0.99578308 0.07993858 0.24469174 0.24590598 0.07971357 0.24455230 0.99622309 0.07963375 0.99497640 0.24555206 0.07988815 0.49451047 0.49580406 0.07953408 0.24437452 0.74578758 0.07963357 0.24448244 0.49569423 0.07934661 0.99464062 0.74559310 0.07974373 0.74488671 0.24538594 0.07989425 0.74448287 0.99571120 0.08005766 0.49459023 0.24567071 0.07981976 0.99495161 0.99509141 0.08034279 0.32835339 0.32823361 0.15721406 0.07783098 0.57832664 0.15674850 0.07781086 0.32828780 0.15733038 0.82790215 0.57810830 0.15716363 0.57814927 0.07875717 0.15779327 0.57803019 0.82866715 0.15757590 0.32785783 0.07890547 0.15761795 0.82773226 0.82916288 0.15750825 0.57854468 0.57831483 0.15709256 0.57899605 0.32821848 0.15726370 0.32801289 0.57852477 0.15683131 0.82855095 0.32781957 0.15756802 0.32740693 0.82997017 0.15698663 0.07791282 0.07853171 0.15777589 0.07845086 0.82783420 0.15804652 0.82833662 0.07834130 0.15794557 0.41265571 0.40985546 0.23537719 0.41175467 0.16073592 0.23684675 0.16065530 0.40985547 0.23528692 0.66176259 0.16121280 0.23705648 0.16140363 0.66076974 0.23594187 0.91089882 0.91168396 0.23714718 0.90929509 0.66215152 0.23544663 0.66100036 0.91185943 0.23692295 0.16127575 0.16078625 0.23683438 0.91075135 0.41128736 0.23659627 0.91131045 0.16131767 0.23707483 0.66202222 0.41116396 0.23672831 0.41134311 0.91189077 0.23668767 0.41196849 0.66315220 0.23495792 0.16156507 0.91180597 0.23686352 0.66133697 0.66164217 0.23660711 0.56387184 0.37733625 0.33452600 0.46826283 0.56334533 0.30287203 0.24516651 0.50956912 0.33061109 0.10083680 0.64521532 0.33028290 0.41810771 0.53446473 0.33002089 0.15084891 0.55158491 0.31730794 0.59555268 0.34238644 0.36617488 0.34845207 0.45754185 0.39737600 0.46503292 0.47932012 0.38817593 position of ions in cartesian coordinates (Angst): 11.00199255 6.36551506 0.01866472 9.61872404 8.76650567 0.01626470 8.23233193 6.36658611 0.01745382 6.84462506 8.76672497 0.02565531 12.38734578 3.96438648 0.01997615 11.00376759 1.56236275 0.03044112 9.61783030 3.96421932 0.02078468 2.68864753 1.56522881 0.01972194 15.16055507 8.76621023 0.03133535 13.77245569 6.36719322 0.01627138 12.38756002 8.76589050 0.02357080 5.45936570 6.36628482 0.01520487 8.23110048 1.56265887 0.02598477 6.84675128 3.96371927 0.01891022 5.45995217 1.56287164 0.02380119 4.07340759 3.96414299 0.01400297 12.38785710 7.16074195 2.31617887 11.00301638 4.75748817 2.31563443 9.61809132 7.16396269 2.31218852 13.77441293 4.76005543 2.30667844 11.00322922 9.56104739 2.32240858 4.07603985 2.36107519 2.31587150 8.23383857 9.56527216 2.31355253 12.39240807 2.35767702 2.32094347 8.23105213 4.76048068 2.31065688 6.84359105 7.16070652 2.31354730 5.45840780 4.75942614 2.30521042 15.16063735 7.15883921 2.31674772 9.61876809 2.35608201 2.32112069 13.77368061 9.56035723 2.32586814 6.84533493 2.35881624 2.31895657 16.54716643 9.55440629 2.33415186 5.45996713 3.15154692 4.56744768 4.06882847 5.55282423 4.55392204 2.68252783 3.15206723 4.57082706 12.38358133 5.55072783 4.56598257 6.84646885 0.75618983 4.58427513 11.00223640 7.95647772 4.57796001 4.07233506 0.75761373 4.57918166 13.77340605 7.96123749 4.57599461 9.62012517 5.55271083 4.56391781 8.23873308 3.15140165 4.56888984 6.84366834 5.55472658 4.55632787 11.00331169 3.14757150 4.57773107 8.23082488 7.96898872 4.56084029 1.29914809 0.75402506 4.58377020 5.45883347 7.94848012 4.59163265 9.61796535 0.75219684 4.58869981 6.84708499 3.93524208 6.83827516 5.45611377 1.54331177 6.88096942 4.05318199 3.93524217 6.83565259 8.23056986 1.54789055 6.88706258 5.45240912 6.34440464 6.85468047 15.15291670 8.75356664 6.88969763 13.75186594 6.35767186 6.84029256 12.38329045 8.75525142 6.88318321 2.67935832 1.54379502 6.88061004 12.37735865 3.94899052 6.87369237 10.99786309 1.54889746 6.88759569 9.61903988 3.94780569 6.87752845 9.61553950 8.75555233 6.87634776 8.24360343 6.36727992 6.82609435 6.84580554 8.75473812 6.88145663 10.99995578 6.35278131 6.87400730 8.34333435 3.62300770 9.71878726 8.31445879 5.40898064 8.79916307 5.54290676 4.89264640 9.60504968 4.69468566 6.19505832 9.59551497 7.59829591 5.13168251 9.58790294 4.73012946 5.29606254 9.21856108 8.50083413 3.28743583 10.63826357 6.39961280 4.39310468 11.54473137 7.81285963 4.60220953 11.27744714 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4614 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227078E+04 (-0.2538527E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.285766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847593 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -404291.70236260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87917034 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00185924 eigenvalues EBANDS = 2476.10918100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.07760823 eV energy without entropy = 4227.07946747 energy(sigma->0) = 4227.07822798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329903E+04 (-0.3927715E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.285766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847593 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -404291.70236260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87917034 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00209842 eigenvalues EBANDS = -1853.79824552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.82586062 eV energy without entropy = -102.82795904 energy(sigma->0) = -102.82656009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3231315E+03 (-0.3025977E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.285766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847593 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -404291.70236260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87917034 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00679077 eigenvalues EBANDS = -2176.93443714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.95735989 eV energy without entropy = -425.96415066 energy(sigma->0) = -425.95962348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8586421E+01 (-0.8481018E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.285766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847593 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -404291.70236260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87917034 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01008527 eigenvalues EBANDS = -2185.52415228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54378053 eV energy without entropy = -434.55386580 energy(sigma->0) = -434.54714229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2986287E+00 (-0.2977098E+00) number of electron 674.0000009 magnetization 69.7826554 augmentation part 188.6737717 magnetization 54.6459097 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.285766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98857E+01 rms(broyden)= 0.98853E+01 rms(prec ) = 0.99547E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847593 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -404291.70236260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87917034 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01028324 eigenvalues EBANDS = -2185.82297898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84240927 eV energy without entropy = -434.85269250 energy(sigma->0) = -434.84583701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.5716186E+02 (-0.1148756E+02) number of electron 674.0000010 magnetization 66.5800516 augmentation part 198.5269785 magnetization 48.0116837 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.156254 electrons x Angstroem Tr[quadrupol] -14364.123791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000714 eV added-field ion interaction 1.341087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67956E+01 rms(broyden)= 0.67954E+01 rms(prec ) = 0.70194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 1.0482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99269068 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403561.75465211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.23705505 PAW double counting = 52013.08004941 -50304.28516040 entropy T*S EENTRO = 0.00129092 eigenvalues EBANDS = -2778.23490623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.68055357 eV energy without entropy = -377.68184449 energy(sigma->0) = -377.68098388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10130 total energy-change (2. order) :-0.1555368E+03 (-0.1876019E+02) number of electron 674.0000010 magnetization 63.8577038 augmentation part 193.1252614 magnetization 51.4994172 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.564783 electrons x Angstroem Tr[quadrupol] -14384.495451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.192442 eV added-field ion interaction -44.969806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96048E+01 rms(broyden)= 0.96046E+01 rms(prec ) = 0.11288E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 1.3736 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.49007106 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -404336.18390558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54492616 PAW double counting = 56928.15250823 -55263.82261719 entropy T*S EENTRO = -0.01054722 eigenvalues EBANDS = -2054.67088037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -533.21736580 eV energy without entropy = -533.20681858 energy(sigma->0) = -533.21385006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.6520872E+02 (-0.8900458E+01) number of electron 674.0000010 magnetization 62.4491642 augmentation part 199.0347901 magnetization 48.8831253 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.594162 electrons x Angstroem Tr[quadrupol] -14379.667486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.196876 eV added-field ion interaction 76.444812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74127E+01 rms(broyden)= 0.74120E+01 rms(prec ) = 0.93616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7690 1.6185 0.4653 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.90025473 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403850.80032576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40458526 PAW double counting = 59865.87221323 -58234.93529317 entropy T*S EENTRO = -0.00092395 eigenvalues EBANDS = -2566.73223900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -468.00864956 eV energy without entropy = -468.00772561 energy(sigma->0) = -468.00834157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.3843317E+02 (-0.4150665E+01) number of electron 674.0000010 magnetization 60.2993213 augmentation part 200.8928511 magnetization 50.3110314 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.904274 electrons x Angstroem Tr[quadrupol] -14367.695860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106086 eV added-field ion interaction -61.796801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60131E+01 rms(broyden)= 0.60125E+01 rms(prec ) = 0.83734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7824 1.9688 0.7228 0.3081 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.74943186 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403651.48013161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.80966166 PAW double counting = 60829.52000727 -59208.91868832 entropy T*S EENTRO = 0.00760117 eigenvalues EBANDS = -2579.54643696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.57547584 eV energy without entropy = -429.58307701 energy(sigma->0) = -429.57800956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) : 0.2818837E+02 (-0.4517267E+01) number of electron 674.0000010 magnetization 58.0040386 augmentation part 200.8020385 magnetization 40.7886432 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.082926 electrons x Angstroem Tr[quadrupol] -14382.070222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034308 eV added-field ion interaction 35.142715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46832E+01 rms(broyden)= 0.46829E+01 rms(prec ) = 0.57001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7524 2.2245 0.8018 0.3662 0.2606 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.76072537 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403909.69631949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99505701 PAW double counting = 61661.70012012 -60047.19520457 entropy T*S EENTRO = 0.00683509 eigenvalues EBANDS = -2384.24139439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.38710176 eV energy without entropy = -401.39393685 energy(sigma->0) = -401.38938013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9617 total energy-change (2. order) : 0.2167677E+02 (-0.7869654E+00) number of electron 674.0000010 magnetization 57.0551090 augmentation part 200.7322317 magnetization 42.1341179 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.131791 electrons x Angstroem Tr[quadrupol] -14381.409928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction 1.917556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30909E+01 rms(broyden)= 0.30908E+01 rms(prec ) = 0.35671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 1.9658 0.7955 0.7955 0.2809 0.2809 0.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56936639 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403972.00693491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.66420997 PAW double counting = 62283.66466696 -60672.96783143 entropy T*S EENTRO = 0.01041168 eigenvalues EBANDS = -2264.92729496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.71032720 eV energy without entropy = -379.72073888 energy(sigma->0) = -379.71379776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.4558668E+01 (-0.5456167E+00) number of electron 674.0000010 magnetization 55.9504617 augmentation part 200.9467506 magnetization 40.8569615 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.183620 electrons x Angstroem Tr[quadrupol] -14378.788592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000986 eV added-field ion interaction -0.615443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24252E+01 rms(broyden)= 0.24251E+01 rms(prec ) = 0.29429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 1.8483 0.9002 0.9002 0.1118 0.3566 0.2684 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03588906 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403913.53108074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.38443233 PAW double counting = 61733.99288296 -60115.49757691 entropy T*S EENTRO = -0.00447480 eigenvalues EBANDS = -2325.81481059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.15165959 eV energy without entropy = -375.14718480 energy(sigma->0) = -375.15016799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.1571027E+01 (-0.3015573E+00) number of electron 674.0000010 magnetization 54.7130866 augmentation part 200.8328444 magnetization 38.5604349 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.027262 electrons x Angstroem Tr[quadrupol] -14377.275441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.152642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14645E+01 rms(broyden)= 0.14645E+01 rms(prec ) = 0.15894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6514 1.9242 0.9258 0.9258 0.5773 0.2716 0.2716 0.1119 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80493844 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403888.55849411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.77504462 PAW double counting = 61595.20290167 -59974.01085236 entropy T*S EENTRO = -0.00136296 eigenvalues EBANDS = -2351.07588674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.58063233 eV energy without entropy = -373.57926937 energy(sigma->0) = -373.58017801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.2282316E+01 (-0.1357758E+00) number of electron 674.0000010 magnetization 53.4853986 augmentation part 200.8173289 magnetization 37.5407065 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.240554 electrons x Angstroem Tr[quadrupol] -14377.106469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction -1.346891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12241E+01 rms(broyden)= 0.12240E+01 rms(prec ) = 0.13215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6170 1.9571 0.9287 0.9287 0.5324 0.3085 0.3085 0.1120 0.2388 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30373426 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403888.18935813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.36968021 PAW double counting = 61715.42001033 -60095.05655517 entropy T*S EENTRO = -0.01628485 eigenvalues EBANDS = -2348.97725425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86294849 eV energy without entropy = -375.84666364 energy(sigma->0) = -375.85752020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) :-0.4378856E+01 (-0.9154625E-01) number of electron 674.0000010 magnetization 51.0204244 augmentation part 200.7712927 magnetization 34.8308871 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.287687 electrons x Angstroem Tr[quadrupol] -14377.446052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002421 eV added-field ion interaction -1.610795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11502E+01 rms(broyden)= 0.11502E+01 rms(prec ) = 0.12876E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 2.0007 0.9951 0.9951 0.6580 0.6580 0.4147 0.2729 0.2729 0.1119 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03910207 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403900.08867861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.22222818 PAW double counting = 61777.84583744 -60157.85568257 entropy T*S EENTRO = -0.00493198 eigenvalues EBANDS = -2337.68275817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.24180455 eV energy without entropy = -380.23687257 energy(sigma->0) = -380.24016056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) :-0.6161963E+01 (-0.2541781E+00) number of electron 674.0000010 magnetization 47.9746840 augmentation part 200.5422140 magnetization 32.4175767 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.123911 electrons x Angstroem Tr[quadrupol] -14378.298601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -0.324089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10872E+01 rms(broyden)= 0.10871E+01 rms(prec ) = 0.11463E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7291 2.1356 1.3761 1.3761 0.9050 0.5617 0.5617 0.1119 0.2780 0.2780 0.2281 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32777971 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403932.72777133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.41646013 PAW double counting = 61815.15194032 -60195.04759979 entropy T*S EENTRO = -0.00114632 eigenvalues EBANDS = -2308.80650937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.40376755 eV energy without entropy = -386.40262123 energy(sigma->0) = -386.40338544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.5370073E+01 (-0.1885562E+00) number of electron 674.0000010 magnetization 46.1987495 augmentation part 200.3419674 magnetization 31.2900956 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.002693 electrons x Angstroem Tr[quadrupol] -14378.749082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.039189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97367E+00 rms(broyden)= 0.97365E+00 rms(prec ) = 0.10446E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 2.1814 1.4392 1.4392 0.9909 0.5060 0.5060 0.4677 0.1119 0.2746 0.2746 0.2399 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61312945 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403958.33108239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.26935129 PAW double counting = 61816.57319131 -60196.03432694 entropy T*S EENTRO = -0.00376281 eigenvalues EBANDS = -2286.14341912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.77384011 eV energy without entropy = -391.77007730 energy(sigma->0) = -391.77258584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) :-0.1380058E+01 (-0.5152575E-01) number of electron 674.0000010 magnetization 43.9079111 augmentation part 200.2714071 magnetization 29.3168354 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.049041 electrons x Angstroem Tr[quadrupol] -14378.588914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -0.713547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83193E+00 rms(broyden)= 0.83192E+00 rms(prec ) = 0.88068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7202 2.0549 1.6926 1.1888 1.1888 0.6502 0.6502 0.5529 0.1119 0.2754 0.2754 0.2956 0.2240 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93870060 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403959.74307760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.73935560 PAW double counting = 61755.44371353 -60134.02876679 entropy T*S EENTRO = -0.00257077 eigenvalues EBANDS = -2285.78433159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.15389792 eV energy without entropy = -393.15132716 energy(sigma->0) = -393.15304100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2845553E+01 (-0.7586568E-01) number of electron 674.0000010 magnetization 42.3439961 augmentation part 200.2124712 magnetization 28.4637281 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.087972 electrons x Angstroem Tr[quadrupol] -14378.348893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction -1.279989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70442E+00 rms(broyden)= 0.70441E+00 rms(prec ) = 0.76831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7162 2.1070 2.1070 1.0501 1.0501 0.7331 0.7331 0.4911 0.4170 0.1119 0.2783 0.2783 0.2431 0.2027 0.2247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37210286 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403956.50383477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.07158767 PAW double counting = 61627.75987686 -60004.66250604 entropy T*S EENTRO = -0.00001243 eigenvalues EBANDS = -2291.31974435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.99945110 eV energy without entropy = -395.99943867 energy(sigma->0) = -395.99944696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.2048516E+01 (-0.3424687E-01) number of electron 674.0000010 magnetization 41.7404985 augmentation part 200.1820680 magnetization 28.3918480 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.095566 electrons x Angstroem Tr[quadrupol] -14378.288200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -3.671520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61514E+00 rms(broyden)= 0.61513E+00 rms(prec ) = 0.65652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 2.1154 2.1154 1.0383 1.0383 0.7788 0.7788 0.4515 0.4515 0.1119 0.2845 0.2845 0.2493 0.2493 0.2128 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98053077 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403956.73934751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.55870594 PAW double counting = 61568.53399301 -59944.64079493 entropy T*S EENTRO = -0.00912299 eigenvalues EBANDS = -2290.01501056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.04796717 eV energy without entropy = -398.03884418 energy(sigma->0) = -398.04492617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.7850110E+00 (-0.6515593E-02) number of electron 674.0000010 magnetization 39.0922454 augmentation part 200.1756716 magnetization 26.0033108 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.097091 electrons x Angstroem Tr[quadrupol] -14378.315480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction -4.888849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59121E+00 rms(broyden)= 0.59121E+00 rms(prec ) = 0.62324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7468 2.2300 2.2300 1.1124 1.1124 0.9799 0.9799 0.5487 0.5487 0.5523 0.1119 0.3264 0.2764 0.2764 0.2454 0.2027 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76319378 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403957.29372181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.87939633 PAW double counting = 61564.48354720 -59940.52977707 entropy T*S EENTRO = -0.01359268 eigenvalues EBANDS = -2288.40510306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.83297821 eV energy without entropy = -398.81938553 energy(sigma->0) = -398.82844732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12336 total energy-change (2. order) :-0.2226334E+01 (-0.5393719E-01) number of electron 674.0000010 magnetization 34.4492300 augmentation part 200.1599040 magnetization 22.5068187 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.093584 electrons x Angstroem Tr[quadrupol] -14378.606971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -5.270718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56736E+00 rms(broyden)= 0.56735E+00 rms(prec ) = 0.59493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 3.1421 2.0833 1.3761 1.3761 0.9141 0.9141 0.6530 0.5967 0.5967 0.1119 0.3705 0.2771 0.2771 0.2713 0.2430 0.2021 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38134418 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403960.80388529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.19478089 PAW double counting = 61562.37674155 -59938.45895720 entropy T*S EENTRO = -0.02108040 eigenvalues EBANDS = -2285.01133505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.05931222 eV energy without entropy = -401.03823182 energy(sigma->0) = -401.05228542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13737 total energy-change (2. order) :-0.3497301E+01 (-0.1327496E+00) number of electron 674.0000010 magnetization 29.0173108 augmentation part 200.1120521 magnetization 18.8580417 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.096160 electrons x Angstroem Tr[quadrupol] -14378.976196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -5.128891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54097E+00 rms(broyden)= 0.54096E+00 rms(prec ) = 0.58458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 4.5661 2.1097 1.4877 1.4877 0.8878 0.8878 0.7257 0.6282 0.6282 0.4946 0.1119 0.2765 0.2765 0.3181 0.2565 0.2349 0.2028 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52315704 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403962.47056272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.51755268 PAW double counting = 61524.33185345 -59900.25796087 entropy T*S EENTRO = -0.01526191 eigenvalues EBANDS = -2284.46846991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.55661315 eV energy without entropy = -404.54135124 energy(sigma->0) = -404.55152584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14146 total energy-change (2. order) :-0.3800571E+01 (-0.1508682E+00) number of electron 674.0000010 magnetization 24.2059634 augmentation part 199.9928466 magnetization 16.1037158 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.113217 electrons x Angstroem Tr[quadrupol] -14379.228968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -5.700833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58219E+00 rms(broyden)= 0.58218E+00 rms(prec ) = 0.64082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 6.3044 2.0871 1.5603 1.5603 0.9310 0.9310 0.6375 0.6375 0.6498 0.5335 0.4030 0.1119 0.2769 0.2769 0.3016 0.2473 0.2155 0.2030 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.95110986 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403957.24462818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.45816328 PAW double counting = 61448.23051120 -59823.81231531 entropy T*S EENTRO = -0.02168665 eigenvalues EBANDS = -2290.20141697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35718367 eV energy without entropy = -408.33549702 energy(sigma->0) = -408.34995479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13467 total energy-change (2. order) :-0.2247262E+01 (-0.8846955E-01) number of electron 674.0000010 magnetization 22.5253274 augmentation part 199.9595945 magnetization 16.5147965 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.124128 electrons x Angstroem Tr[quadrupol] -14379.411908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -5.139223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55769E+00 rms(broyden)= 0.55768E+00 rms(prec ) = 0.59642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9347 6.7020 2.0713 1.5843 1.5843 0.9642 0.9642 0.6454 0.6454 0.5974 0.4695 0.4695 0.1119 0.2774 0.2774 0.3116 0.2496 0.2184 0.2014 0.2056 0.1439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.51264464 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403946.91139163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40829374 PAW double counting = 61395.79708725 -59771.48048864 entropy T*S EENTRO = -0.02913118 eigenvalues EBANDS = -2301.18453914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60444585 eV energy without entropy = -410.57531467 energy(sigma->0) = -410.59473546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10921 total energy-change (2. order) :-0.9646625E+00 (-0.9909072E-02) number of electron 674.0000010 magnetization 23.7029301 augmentation part 199.9532583 magnetization 18.6007543 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.132417 electrons x Angstroem Tr[quadrupol] -14379.432440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction -5.087297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56413E+00 rms(broyden)= 0.56413E+00 rms(prec ) = 0.59921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 6.6368 2.0867 1.5336 1.5336 0.5916 0.9105 0.9105 0.6280 0.6280 0.6153 0.5883 0.5883 0.1119 0.2769 0.2769 0.3183 0.2553 0.2372 0.2126 0.2025 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56450848 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403941.19507810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42257490 PAW double counting = 61386.76277879 -59762.67922989 entropy T*S EENTRO = -0.02795208 eigenvalues EBANDS = -2306.69978955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56910835 eV energy without entropy = -411.54115626 energy(sigma->0) = -411.55979099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.2180635E+00 (-0.3608653E-02) number of electron 674.0000010 magnetization 26.5705544 augmentation part 199.9633187 magnetization 20.6785882 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.119749 electrons x Angstroem Tr[quadrupol] -14379.472815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -4.600631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51848E+00 rms(broyden)= 0.51848E+00 rms(prec ) = 0.54530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 6.5011 1.9094 2.0690 1.4911 1.4911 0.8743 0.8743 0.6235 0.6235 0.6884 0.6884 0.6525 0.1119 0.3539 0.2766 0.2766 0.3150 0.2539 0.2412 0.2125 0.2026 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.05126801 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403946.14201670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68317553 PAW double counting = 61389.22224663 -59764.89804623 entropy T*S EENTRO = -0.02978000 eigenvalues EBANDS = -2302.52097114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35104481 eV energy without entropy = -411.32126481 energy(sigma->0) = -411.34111814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) : 0.4817075E+00 (-0.1074199E-01) number of electron 674.0000010 magnetization 28.5823862 augmentation part 199.9629845 magnetization 21.0138303 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104193 electrons x Angstroem Tr[quadrupol] -14379.540649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -4.002964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48566E+00 rms(broyden)= 0.48566E+00 rms(prec ) = 0.50920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 6.4188 3.0432 2.0619 1.4770 1.4770 0.8807 0.8807 0.7263 0.7263 0.6371 0.6371 0.6442 0.4114 0.1119 0.3267 0.2767 0.2767 0.2713 0.2532 0.2344 0.2026 0.2120 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64903663 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403954.57995146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33974646 PAW double counting = 61417.81182461 -59793.44944302 entropy T*S EENTRO = -0.01906265 eigenvalues EBANDS = -2294.90456697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86933730 eV energy without entropy = -410.85027465 energy(sigma->0) = -410.86298308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) : 0.7594260E-01 (-0.3993654E-02) number of electron 674.0000010 magnetization 32.5782130 augmentation part 199.9658349 magnetization 24.0975586 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.101886 electrons x Angstroem Tr[quadrupol] -14379.563853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction -3.914336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48374E+00 rms(broyden)= 0.48374E+00 rms(prec ) = 0.50579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 6.2189 4.7840 2.0607 1.4549 1.4549 0.9292 0.9292 0.7682 0.7682 0.6437 0.6437 0.6129 0.4953 0.1119 0.3542 0.2768 0.2768 0.3048 0.2540 0.2379 0.2124 0.2026 0.1799 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73767915 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403957.67044752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55437147 PAW double counting = 61441.16886456 -59816.97312234 entropy T*S EENTRO = -0.01083062 eigenvalues EBANDS = -2291.88298850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79339470 eV energy without entropy = -410.78256408 energy(sigma->0) = -410.78978449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) : 0.2779287E+00 (-0.7908351E-02) number of electron 674.0000010 magnetization 26.9296675 augmentation part 199.9663288 magnetization 17.2266221 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.104847 electrons x Angstroem Tr[quadrupol] -14379.631444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -4.340938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57760E+00 rms(broyden)= 0.57760E+00 rms(prec ) = 0.59216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 6.9112 2.0510 1.5499 1.5499 1.4701 1.4701 0.9431 0.9431 0.8385 0.8385 0.6323 0.6323 0.6313 0.5289 0.1119 0.3528 0.2767 0.2767 0.3068 0.2539 0.2393 0.2125 0.2026 0.1809 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31105832 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403962.33154766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11537938 PAW double counting = 61486.11275210 -59862.33798363 entropy T*S EENTRO = -0.00946558 eigenvalues EBANDS = -2286.65873807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51546604 eV energy without entropy = -410.50600046 energy(sigma->0) = -410.51231084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12320 total energy-change (2. order) :-0.9196673E+00 (-0.1744396E-01) number of electron 674.0000010 magnetization 16.2146399 augmentation part 199.9733841 magnetization 8.2873790 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.094856 electrons x Angstroem Tr[quadrupol] -14379.390998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -3.644251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49305E+00 rms(broyden)= 0.49305E+00 rms(prec ) = 0.51282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 9.8374 2.1175 2.1175 2.0451 1.4993 1.4993 1.1191 1.1191 0.8588 0.8588 0.6290 0.6290 0.5966 0.5966 0.1119 0.3859 0.2767 0.2767 0.3202 0.2955 0.2529 0.2397 0.2124 0.2026 0.1807 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00780401 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403945.97123192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94840038 PAW double counting = 61425.35159983 -59801.37747042 entropy T*S EENTRO = -0.01420702 eigenvalues EBANDS = -2303.66310734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43513338 eV energy without entropy = -411.42092635 energy(sigma->0) = -411.43039770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15180 total energy-change (2. order) :-0.7626786E+00 (-0.9362697E-01) number of electron 674.0000010 magnetization 7.7245385 augmentation part 200.0124667 magnetization 4.7050937 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.072936 electrons x Angstroem Tr[quadrupol] -14378.665275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -2.802099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58716E+00 rms(broyden)= 0.58712E+00 rms(prec ) = 0.59397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 15.1016 2.1873 2.1873 2.0984 1.5323 1.5323 1.1778 1.1778 0.8108 0.8108 0.6374 0.6374 0.6103 0.6103 0.4704 0.1119 0.2767 0.2767 0.3352 0.3146 0.2771 0.2548 0.2387 0.2124 0.2026 0.1805 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85006342 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403894.33416632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80425446 PAW double counting = 61326.28617632 -59702.98336535 entropy T*S EENTRO = -0.01177407 eigenvalues EBANDS = -2355.09207956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.19781200 eV energy without entropy = -412.18603793 energy(sigma->0) = -412.19388731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13921 total energy-change (2. order) :-0.1007996E+01 (-0.3019972E-01) number of electron 674.0000010 magnetization 5.5904026 augmentation part 200.0493332 magnetization 4.4433250 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.048092 electrons x Angstroem Tr[quadrupol] -14378.067341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -1.130208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36755E+00 rms(broyden)= 0.36754E+00 rms(prec ) = 0.37481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 15.9691 2.1784 2.1784 2.1040 1.5411 1.5411 1.1765 1.1765 0.7504 0.7504 0.6520 0.6520 0.6190 0.6190 0.4735 0.1119 0.2767 0.2767 0.3152 0.3152 0.3025 0.2582 0.2365 0.2027 0.2108 0.2108 0.1806 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52204249 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403861.27320349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59954097 PAW double counting = 61256.66591095 -59633.51103422 entropy T*S EENTRO = 0.01667300 eigenvalues EBANDS = -2389.50881725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20580844 eV energy without entropy = -413.22248144 energy(sigma->0) = -413.21136611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.5687647E+00 (-0.2676757E-02) number of electron 674.0000010 magnetization 5.8782310 augmentation part 200.0588823 magnetization 5.0085385 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.046054 electrons x Angstroem Tr[quadrupol] -14377.854859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -1.082297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28704E+00 rms(broyden)= 0.28704E+00 rms(prec ) = 0.29343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 15.8680 2.2005 2.2005 2.0862 1.5438 1.5438 1.1811 1.1811 0.7001 0.7001 0.6775 0.6775 0.6120 0.6120 0.3676 0.3676 0.4367 0.1119 0.2767 0.2767 0.3114 0.3114 0.2586 0.2586 0.2379 0.2124 0.2026 0.1805 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56995970 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403851.52362258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97339623 PAW double counting = 61249.46420793 -59626.35932791 entropy T*S EENTRO = 0.00824930 eigenvalues EBANDS = -2399.19051489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77457313 eV energy without entropy = -413.78282242 energy(sigma->0) = -413.77732289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.5953492E-01 (-0.6717597E-03) number of electron 674.0000010 magnetization 6.5215331 augmentation part 200.0634212 magnetization 5.6405565 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.047673 electrons x Angstroem Tr[quadrupol] -14377.789292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -1.120346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27143E+00 rms(broyden)= 0.27143E+00 rms(prec ) = 0.27854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 16.8201 2.3496 2.3496 1.9285 1.6223 1.6223 1.2030 1.2030 0.8861 0.8861 0.7032 0.7032 0.6369 0.6369 0.6238 0.6238 0.4424 0.1119 0.2767 0.2767 0.3412 0.3108 0.2756 0.2539 0.2391 0.2124 0.2026 0.1866 0.1804 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53190545 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403849.18659605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88367325 PAW double counting = 61267.27230797 -59644.32774756 entropy T*S EENTRO = 0.00890375 eigenvalues EBANDS = -2401.29963396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83410805 eV energy without entropy = -413.84301180 energy(sigma->0) = -413.83707597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.2871292E+00 (-0.2494237E-02) number of electron 674.0000010 magnetization 3.0473387 augmentation part 200.0949128 magnetization 2.1617964 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.039727 electrons x Angstroem Tr[quadrupol] -14377.500549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -0.578023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24327E+00 rms(broyden)= 0.24327E+00 rms(prec ) = 0.24967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 20.1222 2.1647 2.1647 1.9496 1.9496 1.6075 1.3080 1.3080 0.9716 0.9716 0.6927 0.6927 0.6551 0.6551 0.6287 0.6287 0.5153 0.1119 0.2767 0.2767 0.3579 0.3355 0.3072 0.2587 0.2507 0.2394 0.2124 0.2026 0.1855 0.1806 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07424916 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403835.87882705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41908754 PAW double counting = 61333.83292132 -59711.67825656 entropy T*S EENTRO = 0.01101187 eigenvalues EBANDS = -2414.18450259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12123721 eV energy without entropy = -414.13224908 energy(sigma->0) = -414.12490784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12672 total energy-change (2. order) :-0.4820127E+00 (-0.5079647E-02) number of electron 674.0000010 magnetization 1.3487455 augmentation part 200.1583340 magnetization 1.0525037 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.012979 electrons x Angstroem Tr[quadrupol] -14376.787592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.188848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11476E+00 rms(broyden)= 0.11475E+00 rms(prec ) = 0.11996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 21.4179 2.2130 2.2130 1.9550 1.9550 1.4189 1.4189 1.5170 1.0619 1.0619 0.7789 0.7789 0.6289 0.6289 0.6554 0.6554 0.6100 0.4276 0.1119 0.3603 0.2767 0.2767 0.3111 0.3006 0.2527 0.2527 0.2387 0.2124 0.2026 0.1855 0.1806 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46346515 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403806.26468765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68146015 PAW double counting = 61349.07136774 -59727.59055404 entropy T*S EENTRO = -0.00065401 eigenvalues EBANDS = -2443.24672632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60324989 eV energy without entropy = -414.60259588 energy(sigma->0) = -414.60303188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.6282573E+00 (-0.2506086E-02) number of electron 674.0000010 magnetization 1.2267773 augmentation part 200.1855542 magnetization 1.2631770 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.025158 electrons x Angstroem Tr[quadrupol] -14376.167283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.116675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10180E+00 rms(broyden)= 0.10179E+00 rms(prec ) = 0.10985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 21.6615 2.3220 2.3220 1.8980 1.8980 1.4720 1.4720 1.4879 1.1085 1.1085 0.8145 0.8145 0.6285 0.6285 0.6700 0.6406 0.6406 0.4040 0.4040 0.1119 0.3539 0.2767 0.2767 0.3173 0.2945 0.2553 0.2483 0.2392 0.2124 0.2026 0.1855 0.1806 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76897529 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403784.16429731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94731792 PAW double counting = 61352.15484994 -59730.88253780 entropy T*S EENTRO = -0.00161361 eigenvalues EBANDS = -2466.33728068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23150715 eV energy without entropy = -415.22989354 energy(sigma->0) = -415.23096928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.4185618E+00 (-0.1669871E-02) number of electron 674.0000010 magnetization 1.3475260 augmentation part 200.1931271 magnetization 1.4061103 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.050310 electrons x Angstroem Tr[quadrupol] -14375.778352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 2.983576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92062E-01 rms(broyden)= 0.92059E-01 rms(prec ) = 0.10376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 21.9386 2.4066 2.4066 1.8421 1.8421 1.5075 1.5075 1.3925 1.1672 1.1672 0.8617 0.8617 0.7099 0.6326 0.6326 0.6466 0.6466 0.5118 0.5118 0.1119 0.3588 0.2767 0.2767 0.3185 0.3012 0.2577 0.2511 0.2394 0.2026 0.2124 0.2225 0.1855 0.1806 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63582076 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403769.93538064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49428398 PAW double counting = 61361.53927355 -59740.32982441 entropy T*S EENTRO = -0.00196526 eigenvalues EBANDS = -2482.33535602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65006893 eV energy without entropy = -415.64810367 energy(sigma->0) = -415.64941384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11047 total energy-change (2. order) :-0.1379257E+00 (-0.1093947E-02) number of electron 674.0000010 magnetization 1.0521783 augmentation part 200.1952399 magnetization 1.0756273 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.058565 electrons x Angstroem Tr[quadrupol] -14375.456066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 3.822622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81306E-01 rms(broyden)= 0.81304E-01 rms(prec ) = 0.89852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 22.4544 2.4721 2.4721 1.8402 1.8402 1.5660 1.5660 1.3556 1.3556 0.9501 0.9501 0.8446 0.7373 0.7373 0.7338 0.6344 0.6344 0.6178 0.4920 0.1119 0.2767 0.2767 0.3513 0.3513 0.3104 0.2911 0.2534 0.2503 0.2389 0.2124 0.2026 0.1855 0.1806 0.1724 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.47484001 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403760.09903065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34548508 PAW double counting = 61366.26472511 -59745.04502767 entropy T*S EENTRO = -0.00208420 eigenvalues EBANDS = -2493.00998138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78799459 eV energy without entropy = -415.78591039 energy(sigma->0) = -415.78729986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11699 total energy-change (2. order) :-0.3398875E-01 (-0.1801457E-02) number of electron 674.0000010 magnetization 0.6590037 augmentation part 200.1990533 magnetization 0.7017194 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.059306 electrons x Angstroem Tr[quadrupol] -14374.891467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 3.870965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59463E-01 rms(broyden)= 0.59462E-01 rms(prec ) = 0.60963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 22.7867 2.5098 2.5098 1.8724 1.8724 1.8387 1.6583 1.3319 1.3319 1.0128 1.0128 0.7770 0.7770 0.7680 0.7680 0.6274 0.6274 0.5946 0.5946 0.4632 0.1119 0.3682 0.2767 0.2767 0.3262 0.3079 0.2858 0.2540 0.2491 0.2390 0.2124 0.2026 0.1855 0.1806 0.1715 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52318062 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403743.36476464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29120150 PAW double counting = 61362.76452354 -59741.43932522 entropy T*S EENTRO = -0.00162704 eigenvalues EBANDS = -2509.87825122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82198334 eV energy without entropy = -415.82035630 energy(sigma->0) = -415.82144099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.7961485E-01 (-0.8264591E-03) number of electron 674.0000010 magnetization 0.5427581 augmentation part 200.2003471 magnetization 0.6354924 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.059768 electrons x Angstroem Tr[quadrupol] -14374.528381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 3.722821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60373E-01 rms(broyden)= 0.60372E-01 rms(prec ) = 0.62900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 22.9802 2.8734 2.6285 2.6285 1.9046 1.9046 1.3902 1.3902 1.2973 1.0864 1.0864 0.8477 0.8477 0.6319 0.6319 0.7138 0.7138 0.6695 0.6695 0.4835 0.1119 0.3706 0.3706 0.2767 0.2767 0.3114 0.3114 0.2841 0.2536 0.2487 0.2390 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37503526 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403732.46201266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19908887 PAW double counting = 61355.03659830 -59733.59544779 entropy T*S EENTRO = -0.00115547 eigenvalues EBANDS = -2520.73678381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90159819 eV energy without entropy = -415.90044272 energy(sigma->0) = -415.90121304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.7969618E-01 (-0.1916268E-02) number of electron 674.0000010 magnetization 0.4667740 augmentation part 200.1961341 magnetization 0.5284984 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.056410 electrons x Angstroem Tr[quadrupol] -14373.958419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 3.345334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58124E-01 rms(broyden)= 0.58123E-01 rms(prec ) = 0.63694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 23.0920 4.1156 2.3249 2.3249 1.8968 1.8968 1.4646 1.4646 1.4919 1.1436 1.1436 0.8883 0.8883 0.7323 0.7323 0.6353 0.6353 0.6919 0.5916 0.5916 0.4546 0.1119 0.3763 0.2767 0.2767 0.3379 0.3121 0.3015 0.2750 0.2533 0.2486 0.2389 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99755973 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403716.24070699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12394190 PAW double counting = 61344.39735025 -59722.72609921 entropy T*S EENTRO = -0.00040179 eigenvalues EBANDS = -2536.81601736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98129438 eV energy without entropy = -415.98089259 energy(sigma->0) = -415.98116045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.1103670E+00 (-0.1095674E-02) number of electron 674.0000010 magnetization 0.3524452 augmentation part 200.1953094 magnetization 0.3877987 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.043746 electrons x Angstroem Tr[quadrupol] -14373.478981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 2.333272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43543E-01 rms(broyden)= 0.43542E-01 rms(prec ) = 0.48677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 23.2042 5.1980 2.3167 2.3167 1.8593 1.8593 1.8276 1.3623 1.3623 1.1338 1.1338 0.9843 0.9843 0.7915 0.7915 0.7670 0.6311 0.6311 0.6180 0.6180 0.4744 0.4114 0.1119 0.3637 0.2767 0.2767 0.3286 0.3068 0.2924 0.2675 0.2536 0.2482 0.2390 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98553470 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403702.93493062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98863809 PAW double counting = 61345.78924149 -59724.06600229 entropy T*S EENTRO = -0.00045645 eigenvalues EBANDS = -2549.13676539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09166136 eV energy without entropy = -416.09120490 energy(sigma->0) = -416.09150921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.1364652E+00 (-0.5437331E-03) number of electron 674.0000010 magnetization 0.3575119 augmentation part 200.1944997 magnetization 0.3715609 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.031623 electrons x Angstroem Tr[quadrupol] -14373.198182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.592318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33590E-01 rms(broyden)= 0.33589E-01 rms(prec ) = 0.41478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 23.2260 5.8620 2.4838 2.4838 1.8559 1.8559 1.8687 1.3483 1.3483 1.0125 1.0125 1.0036 1.0036 0.8982 0.8046 0.8046 0.6314 0.6314 0.6339 0.6339 0.4653 0.4653 0.1119 0.3646 0.3646 0.2767 0.2767 0.3191 0.3058 0.2920 0.2693 0.2532 0.2487 0.2389 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24460730 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403694.71103490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82295246 PAW double counting = 61346.54159951 -59724.80405341 entropy T*S EENTRO = -0.00085882 eigenvalues EBANDS = -2556.60441780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22812655 eV energy without entropy = -416.22726773 energy(sigma->0) = -416.22784028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.4543670E-01 (-0.2049681E-03) number of electron 674.0000010 magnetization 0.3966152 augmentation part 200.1921976 magnetization 0.3820714 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.023434 electrons x Angstroem Tr[quadrupol] -14373.117215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.110063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26517E-01 rms(broyden)= 0.26516E-01 rms(prec ) = 0.32130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 23.1154 6.9972 2.5465 2.5465 1.8582 1.8582 1.9134 1.3517 1.3517 1.1625 1.1625 1.0118 1.0118 0.8008 0.8008 0.7076 0.7076 0.6339 0.6339 0.6865 0.5919 0.5919 0.4375 0.1119 0.3738 0.2767 0.2767 0.3377 0.3057 0.3057 0.2817 0.2026 0.2124 0.2390 0.2477 0.2535 0.2535 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76236558 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403692.47018571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76677192 PAW double counting = 61347.70274931 -59725.96137722 entropy T*S EENTRO = -0.00094550 eigenvalues EBANDS = -2558.35602074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27356325 eV energy without entropy = -416.27261776 energy(sigma->0) = -416.27324809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.4415148E-01 (-0.1679117E-03) number of electron 674.0000010 magnetization 0.2793362 augmentation part 200.1891711 magnetization 0.2323207 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.013413 electrons x Angstroem Tr[quadrupol] -14373.062792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.595335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22469E-01 rms(broyden)= 0.22468E-01 rms(prec ) = 0.25254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 23.0045 9.4314 2.7013 2.7013 1.8611 1.8611 1.9909 1.3681 1.3681 1.4101 1.4101 1.0242 1.0242 0.8256 0.8256 0.7781 0.7781 0.6317 0.6317 0.6831 0.6162 0.6162 0.4581 0.1119 0.3934 0.3640 0.2767 0.2767 0.3291 0.3035 0.3010 0.2754 0.2026 0.2124 0.2538 0.2389 0.2479 0.2465 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24764857 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403691.49620336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71902896 PAW double counting = 61352.45706274 -59730.74239584 entropy T*S EENTRO = -0.00117595 eigenvalues EBANDS = -2558.78475895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31771473 eV energy without entropy = -416.31653878 energy(sigma->0) = -416.31732275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.1234083E+00 (-0.2291682E-03) number of electron 674.0000010 magnetization 0.0999822 augmentation part 200.1892200 magnetization 0.0520056 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.001606 electrons x Angstroem Tr[quadrupol] -14372.980542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.066479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15615E-01 rms(broyden)= 0.15614E-01 rms(prec ) = 0.18037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 23.2227 10.5390 2.7466 2.7466 1.8616 1.8616 1.8413 1.8413 1.3720 1.3720 1.2633 1.0323 1.0323 0.8342 0.8342 0.7964 0.7964 0.7339 0.6319 0.6319 0.6248 0.6248 0.5347 0.4571 0.1119 0.3786 0.3607 0.2767 0.2767 0.3256 0.3015 0.3015 0.2748 0.2026 0.2124 0.2535 0.2389 0.2485 0.2452 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58583912 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403689.88361619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59486503 PAW double counting = 61357.59843119 -59735.93024068 entropy T*S EENTRO = -0.00132607 eigenvalues EBANDS = -2559.68815455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44112305 eV energy without entropy = -416.43979698 energy(sigma->0) = -416.44068103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) :-0.3800892E-01 (-0.4631133E-04) number of electron 674.0000010 magnetization 0.0005153 augmentation part 200.1913426 magnetization -0.0163929 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.008997 electrons x Angstroem Tr[quadrupol] -14372.985141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.345660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80302E-02 rms(broyden)= 0.80297E-02 rms(prec ) = 0.87709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 23.3006 10.9927 2.6436 2.6436 1.8602 1.8602 2.0929 2.0929 1.3704 1.3704 1.0390 1.0390 0.8931 0.8931 0.9684 0.7941 0.7941 0.8334 0.7361 0.6323 0.6323 0.6237 0.6237 0.4686 0.1119 0.3768 0.3768 0.2767 0.2767 0.3378 0.3171 0.3074 0.2953 0.2732 0.2026 0.2124 0.2536 0.2389 0.2485 0.2443 0.1855 0.1806 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30665585 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403689.97675439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55918014 PAW double counting = 61355.43086810 -59733.75398415 entropy T*S EENTRO = -0.00129496 eigenvalues EBANDS = -2559.32688166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47913197 eV energy without entropy = -416.47783701 energy(sigma->0) = -416.47870032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.1135298E-01 (-0.2298233E-04) number of electron 674.0000010 magnetization 0.0085943 augmentation part 200.1917256 magnetization 0.0117807 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.014552 electrons x Angstroem Tr[quadrupol] -14373.007156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.559075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73920E-02 rms(broyden)= 0.73916E-02 rms(prec ) = 0.77978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 23.5143 11.1747 2.6575 1.6037 1.6037 1.8542 1.7692 1.7692 1.3649 1.3649 1.0096 1.0096 0.7881 0.7881 0.7995 0.6326 0.6326 0.5059 0.5059 0.5167 0.3800 0.3800 0.1679 0.1716 0.1952 0.1952 0.1810 0.1856 0.2099 0.3418 0.3418 0.3176 0.3076 0.2998 0.2998 0.2752 0.2520 0.2520 0.2456 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09323749 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403690.84095129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55568053 PAW double counting = 61353.52929347 -59731.83755310 entropy T*S EENTRO = -0.00118949 eigenvalues EBANDS = -2558.27208166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49048495 eV energy without entropy = -416.48929546 energy(sigma->0) = -416.49008845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9123 total energy-change (2. order) :-0.2170429E-02 (-0.7137675E-05) number of electron 674.0000010 magnetization 0.0068647 augmentation part 200.1919548 magnetization 0.0127570 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.016639 electrons x Angstroem Tr[quadrupol] -14373.013407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.639240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48295E-02 rms(broyden)= 0.48292E-02 rms(prec ) = 0.56682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 23.4655 11.5167 2.6651 2.0587 1.5928 1.5928 1.8078 1.8078 1.3615 1.3615 1.0584 1.0584 0.9777 0.7886 0.7886 0.7295 0.5123 0.5123 0.5952 0.5416 0.5416 0.4167 0.3696 0.3406 0.3406 0.1679 0.1716 0.1971 0.1971 0.1810 0.1856 0.2094 0.3023 0.3100 0.3076 0.2816 0.2713 0.2520 0.2520 0.2457 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01307018 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403691.23115558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55431247 PAW double counting = 61355.42710519 -59733.76472697 entropy T*S EENTRO = -0.00124625 eigenvalues EBANDS = -2557.77309352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49265538 eV energy without entropy = -416.49140913 energy(sigma->0) = -416.49223996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9005 total energy-change (2. order) :-0.6410155E-02 (-0.7995359E-05) number of electron 674.0000010 magnetization -0.0059619 augmentation part 200.1911370 magnetization -0.0010199 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.021999 electrons x Angstroem Tr[quadrupol] -14373.044653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.779553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42389E-02 rms(broyden)= 0.42386E-02 rms(prec ) = 0.51923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 23.4599 11.7450 2.7222 2.1652 1.9040 1.9040 1.5905 1.5905 1.3262 1.3262 1.1232 1.1232 1.1599 0.7966 0.7966 0.7442 0.6480 0.5628 0.5628 0.5029 0.5029 0.4096 0.4096 0.1679 0.1716 0.1940 0.1940 0.1812 0.1857 0.2097 0.3466 0.3466 0.3183 0.3183 0.3077 0.2990 0.2779 0.2689 0.2423 0.2448 0.2518 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87275144 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403692.41709400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55505133 PAW double counting = 61355.22808161 -59733.57350304 entropy T*S EENTRO = -0.00127188 eigenvalues EBANDS = -2556.44616009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49906553 eV energy without entropy = -416.49779365 energy(sigma->0) = -416.49864157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8590 total energy-change (2. order) :-0.4051751E-02 (-0.5740337E-05) number of electron 674.0000010 magnetization -0.0124780 augmentation part 200.1906873 magnetization -0.0073259 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.026652 electrons x Angstroem Tr[quadrupol] -14373.079289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.864904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26210E-02 rms(broyden)= 0.26206E-02 rms(prec ) = 0.28413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 23.4664 11.8040 2.7878 2.5271 1.6218 1.6218 1.8137 1.8137 1.6060 1.3539 1.3539 1.0732 1.0732 0.8001 0.8001 0.7212 0.7212 0.5947 0.5947 0.5124 0.5124 0.4968 0.4172 0.3727 0.3358 0.3322 0.3322 0.1682 0.1718 0.1718 0.1793 0.1852 0.1963 0.2103 0.3077 0.2991 0.2991 0.2746 0.2411 0.2447 0.2494 0.2525 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78739333 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403693.65090335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55795123 PAW double counting = 61354.29457437 -59732.64406785 entropy T*S EENTRO = -0.00128163 eigenvalues EBANDS = -2555.12986248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50311728 eV energy without entropy = -416.50183565 energy(sigma->0) = -416.50269007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7282 total energy-change (2. order) :-0.1392547E-02 (-0.1980410E-05) number of electron 674.0000010 magnetization -0.0057785 augmentation part 200.1907019 magnetization 0.0005214 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.029671 electrons x Angstroem Tr[quadrupol] -14373.097527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -0.962857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22250E-02 rms(broyden)= 0.22247E-02 rms(prec ) = 0.24041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 23.4698 11.8603 3.1792 2.6740 1.6340 1.6340 1.7695 1.7695 1.8056 1.3638 1.3638 1.0886 1.0886 0.7838 0.7838 0.8063 0.8063 0.5201 0.5201 0.6065 0.5547 0.5547 0.4738 0.3977 0.3619 0.3394 0.3394 0.1680 0.1717 0.1777 0.1777 0.1851 0.1958 0.2102 0.3032 0.3032 0.3069 0.2900 0.2739 0.2415 0.2447 0.2524 0.2506 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68943528 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403694.44076106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55996673 PAW double counting = 61353.66342540 -59732.01498373 entropy T*S EENTRO = -0.00128158 eigenvalues EBANDS = -2554.24338998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50450983 eV energy without entropy = -416.50322826 energy(sigma->0) = -416.50408264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6827 total energy-change (2. order) :-0.7881862E-03 (-0.1253813E-05) number of electron 674.0000010 magnetization 0.0127821 augmentation part 200.1904328 magnetization 0.0177225 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.032573 electrons x Angstroem Tr[quadrupol] -14373.116206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -0.959866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22158E-02 rms(broyden)= 0.22155E-02 rms(prec ) = 0.28230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 18.7890 11.8892 2.6966 2.6966 2.0341 1.6411 1.6411 1.4513 1.4513 1.0741 1.0741 0.8910 0.8232 0.8232 0.6489 0.6489 0.5487 0.5487 0.5601 0.5601 0.0970 0.3932 0.3932 0.4045 0.3553 0.1678 0.1715 0.1804 0.1855 0.2116 0.3302 0.3116 0.2947 0.2801 0.2801 0.2642 0.2376 0.2485 0.2431 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69242126 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403695.10050890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56221406 PAW double counting = 61353.16886775 -59731.51924357 entropy T*S EENTRO = -0.00129249 eigenvalues EBANDS = -2553.59083524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50529802 eV energy without entropy = -416.50400553 energy(sigma->0) = -416.50486719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6753 total energy-change (2. order) :-0.8365474E-03 (-0.1078275E-05) number of electron 674.0000010 magnetization 0.0051333 augmentation part 200.1897793 magnetization 0.0051332 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.034629 electrons x Angstroem Tr[quadrupol] -14373.137279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -0.813812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13534E-02 rms(broyden)= 0.13529E-02 rms(prec ) = 0.16987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 18.9082 11.9530 2.9477 2.6829 2.0940 1.6880 1.6880 1.5330 1.5330 1.0540 1.0540 1.0873 0.8211 0.8211 0.6872 0.6872 0.5342 0.5342 0.5745 0.5243 0.5243 0.0983 0.4070 0.3877 0.3877 0.3540 0.1678 0.1715 0.1805 0.1855 0.2116 0.3234 0.3120 0.2932 0.2794 0.2794 0.2642 0.2362 0.2429 0.2482 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83847165 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403695.66415404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56456901 PAW double counting = 61352.78131071 -59731.12788880 entropy T*S EENTRO = -0.00128493 eigenvalues EBANDS = -2553.18023727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50613456 eV energy without entropy = -416.50484964 energy(sigma->0) = -416.50570625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6476 total energy-change (2. order) :-0.7247668E-03 (-0.5386743E-06) number of electron 674.0000010 magnetization -0.0096637 augmentation part 200.1898400 magnetization -0.0089254 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.035518 electrons x Angstroem Tr[quadrupol] -14373.151105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -0.622762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70402E-03 rms(broyden)= 0.70318E-03 rms(prec ) = 0.76634E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 18.9629 11.9741 3.1354 2.6818 2.1857 1.7085 1.7085 1.4994 1.4994 1.3561 1.0606 1.0606 0.8291 0.8291 0.7142 0.7142 0.6373 0.5371 0.5371 0.5421 0.5421 0.0923 0.3951 0.3951 0.4025 0.3697 0.3538 0.1678 0.1715 0.1805 0.1855 0.2121 0.3124 0.3124 0.2933 0.2797 0.2761 0.2641 0.2360 0.2482 0.2429 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02951903 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403695.89177242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56472481 PAW double counting = 61352.37941177 -59730.72529010 entropy T*S EENTRO = -0.00127647 eigenvalues EBANDS = -2553.14525506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50685933 eV energy without entropy = -416.50558286 energy(sigma->0) = -416.50643384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6314 total energy-change (2. order) :-0.4890027E-03 (-0.3876060E-06) number of electron 674.0000010 magnetization -0.0125849 augmentation part 200.1900698 magnetization -0.0089294 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.037958 electrons x Angstroem Tr[quadrupol] -14373.081617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -2.024587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16441E-02 rms(broyden)= 0.16437E-02 rms(prec ) = 0.22315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 18.8989 11.9842 3.4866 2.6738 2.1337 1.8515 1.6882 1.6882 1.4912 1.4912 1.0334 1.0334 0.8245 0.8245 0.8191 0.6601 0.6601 0.5539 0.5539 0.0540 0.5509 0.5264 0.5264 0.3954 0.3954 0.4038 0.3583 0.3530 0.1679 0.1715 0.1804 0.1855 0.2121 0.3129 0.3067 0.2934 0.2801 0.2752 0.2642 0.2361 0.2481 0.2430 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62768889 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.01290166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56446402 PAW double counting = 61352.09769928 -59730.44324664 entropy T*S EENTRO = -0.00127003 eigenvalues EBANDS = -2551.62286131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50734833 eV energy without entropy = -416.50607831 energy(sigma->0) = -416.50692499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4324 total energy-change (2. order) :-0.2513991E-03 (-0.1819093E-06) number of electron 674.0000010 magnetization -0.0087737 augmentation part 200.1900554 magnetization -0.0047881 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.039593 electrons x Angstroem Tr[quadrupol] -14373.045944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -2.820548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17535E-02 rms(broyden)= 0.17532E-02 rms(prec ) = 0.24624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 19.0765 12.0025 3.9679 2.6513 2.1108 2.1108 1.5127 1.5127 1.6166 1.6166 1.0609 1.0609 0.8427 0.8427 0.7983 0.7983 0.0552 0.5722 0.5722 0.6127 0.6127 0.5615 0.5615 0.4186 0.4026 0.3914 0.1679 0.1715 0.1804 0.1855 0.3586 0.3380 0.3380 0.2115 0.3124 0.3007 0.2947 0.2336 0.2631 0.2430 0.2482 0.2456 0.2748 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83172454 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.11175739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56455361 PAW double counting = 61352.11265326 -59730.45867514 entropy T*S EENTRO = -0.00127215 eigenvalues EBANDS = -2550.72790556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50759973 eV energy without entropy = -416.50632758 energy(sigma->0) = -416.50717568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3821 total energy-change (2. order) :-0.1083615E-03 (-0.1078319E-06) number of electron 674.0000010 magnetization -0.0086909 augmentation part 200.1900163 magnetization -0.0057131 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.039981 electrons x Angstroem Tr[quadrupol] -14373.035528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -3.086770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87414E-03 rms(broyden)= 0.87349E-03 rms(prec ) = 0.11458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 12.3084 12.3084 4.1097 2.6236 2.1417 1.4870 1.4870 1.7194 1.3159 1.1212 0.9295 0.9295 0.9051 0.7756 0.6478 0.6478 0.0443 0.6537 0.5717 0.5717 0.5110 0.5110 0.4096 0.3883 0.1679 0.1713 0.1803 0.1855 0.3449 0.3449 0.3172 0.3172 0.3010 0.2898 0.2756 0.2714 0.2366 0.2483 0.2447 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56550166 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.19563828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56482608 PAW double counting = 61352.17699928 -59730.52352236 entropy T*S EENTRO = -0.00127067 eigenvalues EBANDS = -2550.37768290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50770809 eV energy without entropy = -416.50643742 energy(sigma->0) = -416.50728454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4779 total energy-change (2. order) :-0.7068806E-04 (-0.1385849E-06) number of electron 674.0000010 magnetization -0.0087491 augmentation part 200.1900527 magnetization -0.0054517 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.039910 electrons x Angstroem Tr[quadrupol] -14373.037075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -3.081295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62410E-03 rms(broyden)= 0.62318E-03 rms(prec ) = 0.67062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 12.4166 12.4166 4.2919 2.6259 2.1080 1.8939 1.5398 1.5398 1.3287 1.1582 0.9312 0.9312 0.9178 0.6496 0.6496 0.7665 0.0368 0.6817 0.6817 0.5697 0.5697 0.4755 0.4093 0.3900 0.1679 0.1713 0.1802 0.1857 0.3564 0.3371 0.3371 0.3150 0.3150 0.2914 0.2888 0.2750 0.2715 0.2363 0.2479 0.2446 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57097698 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.28545553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56508139 PAW double counting = 61352.19598540 -59730.54319216 entropy T*S EENTRO = -0.00126802 eigenvalues EBANDS = -2550.29298594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50777878 eV energy without entropy = -416.50651076 energy(sigma->0) = -416.50735611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4047 total energy-change (2. order) :-0.1205481E-03 (-0.8072512E-07) number of electron 674.0000010 magnetization -0.0066276 augmentation part 200.1900120 magnetization -0.0036202 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.039644 electrons x Angstroem Tr[quadrupol] -14373.042305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -2.942478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91613E-03 rms(broyden)= 0.91551E-03 rms(prec ) = 0.12211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 12.5374 12.5374 4.2926 2.6304 2.1489 2.1489 1.4444 1.4444 1.3319 1.1750 0.9713 0.9713 0.9873 0.8524 0.7631 0.6406 0.6406 0.0353 0.6662 0.5697 0.5697 0.5014 0.4508 0.1679 0.1713 0.1803 0.1856 0.3883 0.3883 0.3637 0.3494 0.3494 0.3158 0.3113 0.2351 0.2480 0.2426 0.2446 0.2901 0.2836 0.2711 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70979486 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.33561448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56513640 PAW double counting = 61352.21444205 -59730.56123700 entropy T*S EENTRO = -0.00127059 eigenvalues EBANDS = -2550.38222968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50789933 eV energy without entropy = -416.50662874 energy(sigma->0) = -416.50747580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.5537531E-04 (-0.3935515E-07) number of electron 674.0000010 magnetization -0.0039783 augmentation part 200.1900088 magnetization -0.0015802 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.039395 electrons x Angstroem Tr[quadrupol] -14373.045891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.806421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90935E-03 rms(broyden)= 0.90875E-03 rms(prec ) = 0.12637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 12.5518 12.5518 4.2963 2.6306 2.5473 2.0980 1.3326 1.3326 1.3508 1.0961 1.0961 1.2035 1.0259 0.9179 0.6455 0.6455 0.7511 0.0353 0.6597 0.6327 0.5707 0.5707 0.4116 0.4116 0.4103 0.1679 0.1713 0.1803 0.1855 0.3899 0.3534 0.3427 0.3192 0.3192 0.3070 0.2900 0.2348 0.2787 0.2720 0.2665 0.2478 0.2445 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84585223 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.32538735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56500220 PAW double counting = 61352.25686725 -59730.60342000 entropy T*S EENTRO = -0.00127069 eigenvalues EBANDS = -2550.52867745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50795471 eV energy without entropy = -416.50668401 energy(sigma->0) = -416.50753114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2968 total energy-change (2. order) :-0.4593482E-04 (-0.2930218E-07) number of electron 674.0000010 magnetization -0.0011945 augmentation part 200.1900040 magnetization 0.0004717 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.039289 electrons x Angstroem Tr[quadrupol] -14373.049071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.681656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57488E-03 rms(broyden)= 0.57393E-03 rms(prec ) = 0.78850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 12.6164 12.6164 4.3053 2.7348 2.6449 2.1260 1.4494 1.4494 1.3741 1.2179 1.0296 1.0296 1.0151 1.0151 0.8204 0.6508 0.6508 0.0311 0.6542 0.6542 0.5812 0.5812 0.4984 0.4984 0.1679 0.1713 0.1803 0.1855 0.3941 0.3941 0.3595 0.3421 0.3421 0.3222 0.3161 0.2972 0.2900 0.2765 0.2712 0.2348 0.2521 0.2475 0.2442 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97061695 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.31365885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56491762 PAW double counting = 61352.28432678 -59730.63062940 entropy T*S EENTRO = -0.00127028 eigenvalues EBANDS = -2550.66538256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50800064 eV energy without entropy = -416.50673036 energy(sigma->0) = -416.50757721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3474 total energy-change (2. order) :-0.7046282E-04 (-0.5036678E-07) number of electron 674.0000010 magnetization -0.0022241 augmentation part 200.1899441 magnetization -0.0014216 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.039239 electrons x Angstroem Tr[quadrupol] -14373.052208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.561202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26803E-03 rms(broyden)= 0.26597E-03 rms(prec ) = 0.33076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 11.9482 4.2656 4.2656 3.3352 2.3561 2.1442 1.3754 1.3754 1.0641 1.0641 1.0892 1.0002 0.8158 0.8158 0.7933 0.0203 0.6417 0.6417 0.5786 0.5120 0.4613 0.4613 0.4289 0.4289 0.3908 0.1712 0.1678 0.1843 0.3435 0.3220 0.3096 0.2307 0.2968 0.2442 0.2442 0.2482 0.2831 0.2642 0.2703 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09107148 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.33175216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56494660 PAW double counting = 61352.30666303 -59730.65276177 entropy T*S EENTRO = -0.00127239 eigenvalues EBANDS = -2550.76804500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50807110 eV energy without entropy = -416.50679871 energy(sigma->0) = -416.50764697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3447 total energy-change (2. order) :-0.1049024E-03 (-0.5629538E-07) number of electron 674.0000010 magnetization -0.0005436 augmentation part 200.1899197 magnetization 0.0002734 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.039130 electrons x Angstroem Tr[quadrupol] -14373.055367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.437346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24207E-03 rms(broyden)= 0.23980E-03 rms(prec ) = 0.24794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 12.1116 4.4827 4.4827 3.4889 2.2276 2.1356 1.4989 1.2807 1.2807 1.1379 1.1379 1.0210 0.8141 0.8141 0.7983 0.0207 0.6360 0.6360 0.6036 0.6036 0.4406 0.4406 0.4695 0.4695 0.3956 0.1711 0.1678 0.1842 0.3753 0.2060 0.3281 0.3168 0.3036 0.2939 0.2432 0.2437 0.2481 0.2576 0.2651 0.2712 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21492756 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.34058518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56488566 PAW double counting = 61352.29637659 -59730.64231247 entropy T*S EENTRO = -0.00127320 eigenvalues EBANDS = -2550.88327405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50817601 eV energy without entropy = -416.50690280 energy(sigma->0) = -416.50775160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3220 total energy-change (2. order) :-0.4958049E-04 (-0.3434621E-07) number of electron 674.0000010 magnetization 0.0007933 augmentation part 200.1899084 magnetization 0.0011043 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.038883 electrons x Angstroem Tr[quadrupol] -14373.065400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -2.189909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32031E-03 rms(broyden)= 0.31859E-03 rms(prec ) = 0.43070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 12.1402 4.7559 3.7359 3.7359 2.1304 1.9416 1.9416 1.3600 1.3600 1.1614 1.1614 1.0063 0.8107 0.8107 0.7988 0.7251 0.6566 0.6566 0.0179 0.6042 0.4578 0.4578 0.4367 0.4367 0.4252 0.3960 0.1678 0.1711 0.1842 0.1916 0.3276 0.3221 0.3044 0.3044 0.2974 0.2389 0.2428 0.2474 0.2474 0.2608 0.2777 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46236557 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.34812914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56489382 PAW double counting = 61352.32221647 -59730.66814116 entropy T*S EENTRO = -0.00127223 eigenvalues EBANDS = -2551.12323802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50822559 eV energy without entropy = -416.50695336 energy(sigma->0) = -416.50780151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3028 total energy-change (2. order) :-0.3702296E-04 (-0.3163994E-07) number of electron 674.0000010 magnetization -0.0000923 augmentation part 200.1898942 magnetization -0.0001504 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.038781 electrons x Angstroem Tr[quadrupol] -14373.069529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -2.068459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18655E-03 rms(broyden)= 0.18361E-03 rms(prec ) = 0.24502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1603 12.1676 4.8806 3.8175 3.8175 2.1508 2.1508 2.1717 1.2957 1.2957 1.2977 1.2977 0.8173 0.8173 1.0238 0.8724 0.7970 0.0185 0.6470 0.6470 0.6627 0.6076 0.4534 0.4534 0.4690 0.4310 0.4310 0.3890 0.1677 0.1710 0.1834 0.1906 0.2073 0.3335 0.3199 0.3050 0.3007 0.2431 0.2469 0.2469 0.2669 0.2669 0.2834 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58381516 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.34606026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56490082 PAW double counting = 61352.33681639 -59730.68274368 entropy T*S EENTRO = -0.00127274 eigenvalues EBANDS = -2551.24679740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50826261 eV energy without entropy = -416.50698987 energy(sigma->0) = -416.50783836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2882 total energy-change (2. order) :-0.4265754E-04 (-0.2837814E-07) number of electron 674.0000010 magnetization -0.0005834 augmentation part 200.1898925 magnetization -0.0004722 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.038666 electrons x Angstroem Tr[quadrupol] -14373.073808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.946936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95871E-04 rms(broyden)= 0.90006E-04 rms(prec ) = 0.98810E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 12.2034 5.0590 3.8840 3.8840 2.3305 2.3207 2.1775 1.3740 1.3740 1.3587 1.3587 1.0359 0.8196 0.8196 0.9079 0.8024 0.7122 0.6626 0.6626 0.0224 0.6019 0.5034 0.4495 0.4495 0.4360 0.4360 0.3847 0.3808 0.1677 0.1710 0.1830 0.1873 0.2030 0.3234 0.3182 0.2997 0.2997 0.2420 0.2467 0.2467 0.2662 0.2662 0.2792 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70533845 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.33556222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56484612 PAW double counting = 61352.32598548 -59730.67194621 entropy T*S EENTRO = -0.00127267 eigenvalues EBANDS = -2551.37877332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50830527 eV energy without entropy = -416.50703260 energy(sigma->0) = -416.50788104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2873 total energy-change (2. order) :-0.2947803E-04 (-0.2639768E-07) number of electron 674.0000010 magnetization 0.0005652 augmentation part 200.1898949 magnetization 0.0007666 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.038519 electrons x Angstroem Tr[quadrupol] -14373.084123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.709699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85921E-04 rms(broyden)= 0.79331E-04 rms(prec ) = 0.91251E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 12.2954 6.7131 4.9765 3.8251 2.3398 2.0286 2.0286 1.3951 1.3089 1.0378 1.0378 0.9440 0.7187 0.7187 0.0242 0.6755 0.6755 0.6501 0.6162 0.6162 0.4483 0.4483 0.4490 0.3910 0.3723 0.3723 0.1710 0.1677 0.1895 0.2102 0.3234 0.3139 0.3015 0.2866 0.2382 0.2434 0.2473 0.2779 0.2586 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94257544 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.32279795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56476367 PAW double counting = 61352.32075861 -59730.66676080 entropy T*S EENTRO = -0.00127235 eigenvalues EBANDS = -2551.62868047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50833474 eV energy without entropy = -416.50706239 energy(sigma->0) = -416.50791063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2513 total energy-change (2. order) :-0.1224275E-04 (-0.1164510E-07) number of electron 674.0000010 magnetization -0.0001247 augmentation part 200.1898850 magnetization -0.0002059 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.038382 electrons x Angstroem Tr[quadrupol] -14373.130018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -0.787501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11600E-03 rms(broyden)= 0.11121E-03 rms(prec ) = 0.15217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 12.3281 6.5458 6.2131 3.8277 2.4974 2.0270 2.0270 1.5183 1.2409 1.2409 1.0371 1.0371 0.7365 0.7365 0.7331 0.7331 0.0269 0.6620 0.6174 0.6174 0.4299 0.4299 0.5048 0.4536 0.3951 0.3672 0.3672 0.1708 0.1677 0.1838 0.1886 0.2198 0.3236 0.3076 0.2961 0.2797 0.2770 0.2632 0.2434 0.2487 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86477454 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.32883209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56479934 PAW double counting = 61352.32504894 -59730.67108977 entropy T*S EENTRO = -0.00127316 eigenvalues EBANDS = -2552.54485389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50834699 eV energy without entropy = -416.50707383 energy(sigma->0) = -416.50792260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.1675908E-04 (-0.2836544E-07) number of electron 674.0000010 magnetization -0.0006259 augmentation part 200.1898878 magnetization -0.0005811 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.038484 electrons x Angstroem Tr[quadrupol] -14373.140877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -0.559948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12091E-03 rms(broyden)= 0.11631E-03 rms(prec ) = 0.16659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 12.3067 6.8341 6.8341 3.8376 2.5037 2.0345 2.0345 1.6152 1.3638 1.3638 1.0504 1.0504 0.8203 0.7367 0.7367 0.6854 0.6854 0.6435 0.6435 0.0252 0.5345 0.4225 0.4225 0.4634 0.4009 0.3693 0.3693 0.1677 0.1708 0.1799 0.1886 0.2201 0.3398 0.3093 0.3093 0.2414 0.2500 0.2481 0.2620 0.2766 0.2807 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09232736 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.32116704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56474193 PAW double counting = 61352.30830804 -59730.65430833 entropy T*S EENTRO = -0.00127317 eigenvalues EBANDS = -2552.78007163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50836375 eV energy without entropy = -416.50709058 energy(sigma->0) = -416.50793936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2470 total energy-change (2. order) :-0.5613154E-05 (-0.1172436E-07) number of electron 674.0000010 magnetization -0.0006259 augmentation part 200.1898878 magnetization -0.0005811 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.038498 electrons x Angstroem Tr[quadrupol] -14373.146510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -0.445283 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20699164 Ewald energy TEWEN = 353801.33244579 -Hartree energ DENC = -403696.31977828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56472317 PAW double counting = 61352.30316615 -59730.64915972 entropy T*S EENTRO = -0.00127326 eigenvalues EBANDS = -2552.89611816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50836936 eV energy without entropy = -416.50709610 energy(sigma->0) = -416.50794494 -------------------------------------------------------------------------------------------------------- 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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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71931 E6 (eV) : -19.9436 E8 (eV) : -17.7757 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389275.83573388688.78518************ -359.99439 -195.31267 -27.55702 Hartree399525.90490399079.64938************ -261.69005 -167.55687 18.07207 E(xc) -2990.78597 -2991.16409 -3009.25860 -0.40415 -0.24311 -0.24529 Local ************************806917.21294 605.34473 359.28166 3.27469 n-local 309.39687 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-.278E-06 -.398E-04 0.937E-03 ----------------------------------------------------------------------------------------------- -.741E+02 -.488E+02 0.899E+01 0.142E-12 -.227E-12 0.102E-10 0.741E+02 0.488E+02 -.878E+01 0.106E-03 -.122E-03 -.215E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00199 6.36552 0.01866 0.001059 -0.001989 -0.007831 9.61872 8.76651 0.01626 0.002140 -0.001745 -0.004218 8.23233 6.36659 0.01745 0.001808 -0.000192 -0.008037 6.84463 8.76672 0.02566 0.001355 -0.001671 -0.004055 12.38735 3.96439 0.01998 0.001235 -0.000298 -0.004379 11.00377 1.56236 0.03044 0.001213 0.000449 -0.002720 9.61783 3.96422 0.02078 0.001668 -0.000374 -0.007079 2.68865 1.56523 0.01972 0.002621 0.002194 -0.008856 15.16056 8.76621 0.03134 0.002252 -0.001115 -0.002727 13.77246 6.36719 0.01627 0.003070 -0.001079 -0.003426 12.38756 8.76589 0.02357 0.001939 -0.000660 -0.003022 5.45937 6.36628 0.01520 0.002396 0.000041 -0.006854 8.23110 1.56266 0.02598 0.002124 -0.000372 -0.005876 6.84675 3.96372 0.01891 0.002190 -0.000170 -0.010372 5.45995 1.56287 0.02380 -0.000017 -0.001016 -0.009112 4.07341 3.96414 0.01400 0.000943 -0.001738 -0.010324 12.38786 7.16074 2.31618 0.002234 -0.000266 -0.007319 11.00302 4.75749 2.31563 0.002091 -0.001375 -0.011767 9.61809 7.16396 2.31219 0.000513 0.000763 -0.007777 13.77441 4.76006 2.30668 0.001039 -0.000339 -0.007631 11.00323 9.56105 2.32241 0.000757 0.001658 -0.006684 4.07604 2.36108 2.31587 -0.003080 -0.002200 -0.011211 8.23384 9.56527 2.31355 -0.001472 0.008914 -0.017978 12.39241 2.35768 2.32094 -0.002426 -0.001511 -0.007633 8.23105 4.76048 2.31066 -0.002290 -0.002697 -0.007737 6.84359 7.16071 2.31355 -0.000302 0.000049 -0.004348 5.45841 4.75943 2.30521 -0.005536 -0.001260 -0.017779 15.16064 7.15884 2.31675 0.001424 -0.000155 -0.003311 9.61877 2.35608 2.32112 -0.000957 0.002269 -0.006023 13.77368 9.56036 2.32587 0.001313 0.000124 -0.006333 6.84533 2.35882 2.31896 0.000168 -0.000951 -0.012460 16.54717 9.55441 2.33415 0.000061 -0.000576 -0.005464 5.45997 3.15155 4.56745 -0.003541 -0.002202 -0.014408 4.06883 5.55282 4.55392 -0.001314 -0.000471 -0.002571 2.68253 3.15207 4.57083 -0.005669 -0.000327 -0.012608 12.38358 5.55073 4.56598 -0.001324 0.001925 -0.006746 6.84647 0.75619 4.58428 0.000348 0.000671 -0.009750 11.00224 7.95648 4.57796 -0.001019 -0.003237 -0.009520 4.07234 0.75761 4.57918 -0.001420 -0.003004 -0.012039 13.77341 7.96124 4.57599 -0.000836 -0.000143 -0.005032 9.62013 5.55271 4.56392 -0.008451 0.000925 0.005187 8.23873 3.15140 4.56889 0.003669 0.002545 -0.004745 6.84367 5.55473 4.55633 -0.002305 0.005777 0.006577 11.00331 3.14757 4.57773 -0.013916 0.008626 0.008170 8.23082 7.96899 4.56084 0.000250 -0.015242 0.011201 1.29915 0.75403 4.58377 -0.001916 -0.001551 -0.011507 5.45883 7.94848 4.59163 0.000018 -0.005938 0.001815 9.61797 0.75220 4.58870 -0.000651 0.000291 -0.006342 6.84708 3.93524 6.83828 -0.005406 -0.002250 -0.014197 5.45611 1.54331 6.88097 0.002723 0.000774 -0.012197 4.05318 3.93524 6.83565 0.000657 -0.005465 -0.009820 8.23057 1.54789 6.88706 -0.000794 -0.002529 -0.022711 5.45241 6.34440 6.85468 -0.006303 -0.015251 0.026133 15.15292 8.75357 6.88970 -0.003257 -0.000361 -0.008719 13.75187 6.35767 6.84029 -0.003468 -0.003422 -0.005453 12.38329 8.75525 6.88318 -0.000587 -0.002066 -0.009437 2.67936 1.54380 6.88061 -0.001953 -0.001659 -0.013133 12.37736 3.94899 6.87369 -0.004679 -0.001672 -0.010904 10.99786 1.54890 6.88760 -0.007471 0.007666 -0.011024 9.61904 3.94781 6.87753 -0.008062 0.021935 0.001819 9.61554 8.75555 6.87635 -0.007323 -0.004046 -0.018082 8.24360 6.36728 6.82609 0.006201 -0.102979 0.226149 6.84581 8.75474 6.88146 0.002656 -0.008563 -0.018493 10.99996 6.35278 6.87401 0.000162 -0.001731 -0.003844 8.34333 3.62301 9.71879 0.170986 -1.038574 -0.727567 8.31446 5.40898 8.79916 -1.000332 -0.275422 1.742292 5.54291 4.89265 9.60505 -0.024525 0.156221 -0.034989 4.69469 6.19506 9.59551 -0.081570 -0.006383 0.093899 7.59830 5.13168 9.58790 0.713627 1.247224 -0.931062 4.73013 5.29606 9.21856 0.054000 0.088220 0.088509 8.50083 3.28744 10.63826 0.339983 -0.515494 0.804607 6.39961 4.39310 11.54473 0.141993 -0.204115 0.440079 7.81286 4.60221 11.27745 -0.260721 0.688583 -1.269191 ----------------------------------------------------------------------------------- total drift: -0.000202 -0.000121 -0.002399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.2276814422 eV energy without entropy= -454.2264081778 energy(sigma->0) = -454.22725702 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 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 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.215 7.802 50 0.375 0.214 7.204 7.793 51 0.367 0.212 7.210 7.790 52 0.375 0.215 7.203 7.793 53 0.362 0.215 7.205 7.782 54 0.374 0.213 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.208 7.801 61 0.376 0.215 7.202 7.793 62 0.382 0.227 7.210 7.820 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 1.149 0.740 0.399 2.288 66 1.016 0.534 0.251 1.801 67 1.149 0.641 0.346 2.136 68 1.177 0.626 0.351 2.155 69 0.152 0.624 0.000 0.777 70 0.147 0.639 0.000 0.786 71 0.151 0.634 0.000 0.785 72 0.154 0.625 0.000 0.780 73 0.525 0.672 0.093 1.291 -------------------------------------------------- tot 29.31 21.35 462.28 512.94 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 0.000 0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6127.342 User time (sec): 4805.126 System time (sec): 1322.216 Elapsed time (sec): 6131.857 Maximum memory used (kb): 216256. Average memory used (kb): N/A Minor page faults: 178094 Major page faults: 0 Voluntary context switches: 3142