vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 06:35:05 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 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 2 2.77 6 2.77 5 2.77 4 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 29 2.77 20 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 22 2.77 24 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 31 2.77 30 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 39 2.77 21 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 25 2.77 31 2.77 33 2.77 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 23 2.77 30 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 27 2.77 34 2.78 49 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 36 2.77 37 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 22 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.77 62 2.77 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.81 59 2.81 45 0.327 0.830 0.157- 23 2.76 26 2.76 46 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.76 34 2.77 32 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 28 2.78 26 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.78 54 2.78 49 2.78 63 2.79 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.81 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.28 64 2.76 61 2.76 63 2.77 41 2.77 60 2.78 45 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 61 2.77 56 2.77 38 2.80 41 2.81 36 2.81 65 0.574 0.365 0.333- 71 0.99 73 1.99 66 2.02 66 0.468 0.559 0.306- 69 1.01 65 2.02 62 2.28 67 0.244 0.510 0.331- 70 0.98 68 1.55 68 0.100 0.646 0.331- 70 0.97 67 1.55 69 0.412 0.547 0.331- 66 1.01 70 0.151 0.553 0.317- 68 0.97 67 0.98 71 0.596 0.342 0.366- 65 0.99 72 0.350 0.457 0.397- 73 0.461 0.484 0.385- 65 1.99 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660861380 0.662957580 0.000636320 0.411056400 0.913035390 0.000558210 0.410997450 0.663073990 0.000598940 0.160850190 0.913051440 0.000886540 0.910845950 0.412891090 0.000686350 0.911139500 0.162727220 0.001043500 0.661062210 0.412876440 0.000714510 0.161012300 0.163000190 0.000657130 0.910939950 0.913002120 0.001085760 0.910671060 0.663139410 0.000560940 0.660833290 0.912972920 0.000813010 0.160905870 0.663048270 0.000523060 0.661045080 0.162759680 0.000890320 0.411152580 0.412826490 0.000647270 0.411082380 0.162768670 0.000799940 0.160980590 0.412862980 0.000469670 0.744449520 0.745781640 0.079712900 0.744668140 0.495485650 0.079712670 0.494442560 0.746118720 0.079584840 0.994529400 0.495750120 0.079385960 0.494548210 0.995781790 0.079928560 0.244662630 0.245871510 0.079681490 0.244554790 0.996187430 0.079637540 0.994976750 0.245517430 0.079870580 0.494485240 0.495813730 0.079549900 0.244376730 0.745775970 0.079649590 0.244473820 0.495698100 0.079342130 0.994663060 0.745583130 0.079752540 0.744890410 0.245390250 0.079896490 0.744490340 0.995705570 0.080053450 0.494583490 0.245659170 0.079801270 0.994975940 0.995056170 0.080343840 0.328352230 0.328203190 0.157182550 0.077842320 0.578302950 0.156756350 0.077756250 0.328265120 0.157294340 0.827877940 0.578101870 0.157150620 0.578150770 0.078760430 0.157772060 0.578040900 0.828622680 0.157562890 0.327857730 0.078859590 0.157598670 0.827727010 0.829145330 0.157503040 0.578493070 0.578274920 0.157141440 0.579013570 0.328227970 0.157289410 0.327982830 0.578510850 0.156888170 0.828409640 0.327875410 0.157603690 0.327490710 0.829786180 0.157040690 0.077903780 0.078482350 0.157761150 0.078492570 0.827726270 0.158089500 0.828342520 0.078320060 0.157936090 0.412757210 0.409777810 0.235422960 0.411768260 0.160717800 0.236814850 0.160723770 0.409713440 0.235244300 0.661754520 0.161195250 0.237050140 0.161476390 0.660549370 0.236073250 0.910881190 0.911659780 0.237134080 0.909278970 0.662087970 0.235428320 0.660987140 0.911832890 0.236899510 0.161273150 0.160728600 0.236801120 0.910698880 0.411244860 0.236574440 0.911247650 0.161340090 0.237052490 0.661767090 0.411290670 0.236918530 0.411349540 0.911797090 0.236670150 0.412150500 0.662713750 0.235208650 0.161611980 0.911694600 0.236851690 0.661306720 0.661586540 0.236612790 0.573648990 0.365067150 0.332984150 0.468085700 0.559081370 0.305941090 0.244350670 0.510181830 0.330846870 0.100265900 0.645554480 0.330583710 0.411669710 0.547044890 0.331017150 0.150698320 0.552695330 0.317209270 0.596428140 0.342011300 0.365824810 0.349749220 0.457041680 0.397255720 0.461293480 0.484075450 0.385315500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66086138 0.66295758 0.00063632 0.41105640 0.91303539 0.00055821 0.41099745 0.66307399 0.00059894 0.16085019 0.91305144 0.00088654 0.91084595 0.41289109 0.00068635 0.91113950 0.16272722 0.00104350 0.66106221 0.41287644 0.00071451 0.16101230 0.16300019 0.00065713 0.91093995 0.91300212 0.00108576 0.91067106 0.66313941 0.00056094 0.66083329 0.91297292 0.00081301 0.16090587 0.66304827 0.00052306 0.66104508 0.16275968 0.00089032 0.41115258 0.41282649 0.00064727 0.41108238 0.16276867 0.00079994 0.16098059 0.41286298 0.00046967 0.74444952 0.74578164 0.07971290 0.74466814 0.49548565 0.07971267 0.49444256 0.74611872 0.07958484 0.99452940 0.49575012 0.07938596 0.49454821 0.99578179 0.07992856 0.24466263 0.24587151 0.07968149 0.24455479 0.99618743 0.07963754 0.99497675 0.24551743 0.07987058 0.49448524 0.49581373 0.07954990 0.24437673 0.74577597 0.07964959 0.24447382 0.49569810 0.07934213 0.99466306 0.74558313 0.07975254 0.74489041 0.24539025 0.07989649 0.74449034 0.99570557 0.08005345 0.49458349 0.24565917 0.07980127 0.99497594 0.99505617 0.08034384 0.32835223 0.32820319 0.15718255 0.07784232 0.57830295 0.15675635 0.07775625 0.32826512 0.15729434 0.82787794 0.57810187 0.15715062 0.57815077 0.07876043 0.15777206 0.57804090 0.82862268 0.15756289 0.32785773 0.07885959 0.15759867 0.82772701 0.82914533 0.15750304 0.57849307 0.57827492 0.15714144 0.57901357 0.32822797 0.15728941 0.32798283 0.57851085 0.15688817 0.82840964 0.32787541 0.15760369 0.32749071 0.82978618 0.15704069 0.07790378 0.07848235 0.15776115 0.07849257 0.82772627 0.15808950 0.82834252 0.07832006 0.15793609 0.41275721 0.40977781 0.23542296 0.41176826 0.16071780 0.23681485 0.16072377 0.40971344 0.23524430 0.66175452 0.16119525 0.23705014 0.16147639 0.66054937 0.23607325 0.91088119 0.91165978 0.23713408 0.90927897 0.66208797 0.23542832 0.66098714 0.91183289 0.23689951 0.16127315 0.16072860 0.23680112 0.91069888 0.41124486 0.23657444 0.91124765 0.16134009 0.23705249 0.66176709 0.41129067 0.23691853 0.41134954 0.91179709 0.23667015 0.41215050 0.66271375 0.23520865 0.16161198 0.91169460 0.23685169 0.66130672 0.66158654 0.23661279 0.57364899 0.36506715 0.33298415 0.46808570 0.55908137 0.30594109 0.24435067 0.51018183 0.33084687 0.10026590 0.64555448 0.33058371 0.41166971 0.54704489 0.33101715 0.15069832 0.55269533 0.31720927 0.59642814 0.34201130 0.36582481 0.34974922 0.45704168 0.39725572 0.46129348 0.48407545 0.38531550 position of ions in cartesian coordinates (Angst): 11.00197483 6.36541125 0.01848663 9.61870588 8.76654241 0.01621735 8.23240403 6.36652896 0.01740065 6.84478392 8.76669652 0.02575613 12.38729763 3.96438878 0.01994012 11.00378153 1.56243130 0.03031619 9.61788936 3.96424811 0.02075824 2.68871033 1.56505224 0.01909121 15.16067981 8.76622297 0.03154395 13.77259745 6.36715710 0.01629666 12.38761070 8.76594260 0.02361990 5.45952140 6.36628201 0.01519615 8.23118993 1.56274297 0.02586594 6.84688968 3.96376852 0.01880475 5.45992859 1.56282929 0.02324019 4.07346041 3.96411888 0.01364505 12.38783904 7.16064947 2.31585204 11.00275980 4.75742344 2.31584535 9.61790575 7.16388595 2.31213158 13.77441239 4.75996276 2.30635364 11.00307159 9.56103497 2.32211748 4.07552602 2.36074422 2.31493950 8.23366847 9.56492974 2.31366265 12.39221995 2.35734451 2.32043302 8.23082598 4.76057351 2.31111649 6.84355117 7.16059503 2.31401273 5.45833367 4.75946329 2.30508027 15.16083082 7.15874346 2.31700367 9.61883298 2.35612339 2.32118577 13.77373218 9.56030314 2.32574584 6.84519622 2.35870543 2.31841940 16.54724078 9.55406791 2.33418237 5.45978562 3.15125483 4.56653225 4.06882286 5.55259675 4.55415011 2.68179664 3.15184946 4.56978002 12.38327724 5.55066607 4.56560461 6.84650354 0.75622113 4.58365894 11.00210859 7.95605072 4.57758204 4.07207961 0.75717321 4.57862154 13.77325052 7.96106896 4.57584326 9.61933170 5.55232762 4.56533790 8.23897991 3.15149276 4.56963679 6.84325788 5.55459291 4.55797980 11.00205451 3.14810764 4.57876738 8.23073378 7.96722210 4.56241087 1.29877424 0.75355113 4.58334197 5.45869758 7.94744380 4.59288133 9.61791299 0.75199290 4.58842440 6.84777984 3.93449651 6.83960490 5.45616398 1.54313779 6.88004266 4.05315376 3.93387845 6.83441439 8.23038308 1.54772204 6.88687840 5.45199417 6.34228873 6.85849739 15.15258715 8.75333444 6.88931706 13.75133489 6.35706166 6.83976062 12.38299672 8.75499657 6.88250224 2.67900990 1.54324148 6.87964377 12.37654129 3.94858244 6.87305817 10.99729109 1.54911273 6.88694668 9.61691366 3.94902229 6.88305482 9.61509145 8.75465283 6.87583878 8.24319081 6.36307011 6.83337868 6.84570823 8.75366877 6.88111295 10.99931198 6.35224716 6.87417233 8.38371947 3.50520548 9.67399282 8.28885789 5.36804005 8.88832669 5.53725814 4.89852935 9.61189968 4.69023625 6.19831475 9.60425424 7.59665590 5.25247135 9.61684672 4.73461543 5.30672426 9.21569450 8.50846067 3.28383390 10.62809321 6.41122149 4.38830227 11.54123697 7.79776174 4.64786799 11.19434477 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4226889E+04 (-0.2538963E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14360.107486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848774 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404339.58907074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99929180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00218265 eigenvalues EBANDS = 2472.23936562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.88907175 eV energy without entropy = 4226.89125440 energy(sigma->0) = 4226.88979930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4331534E+04 (-0.3929263E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14360.107486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848774 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404339.58907074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99929180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00062846 eigenvalues EBANDS = -1859.29633447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.64507415 eV energy without entropy = -104.64444569 energy(sigma->0) = -104.64486466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3217085E+03 (-0.3015160E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14360.107486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848774 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404339.58907074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99929180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00690917 eigenvalues EBANDS = -2181.01240229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.35360434 eV energy without entropy = -426.36051351 energy(sigma->0) = -426.35590740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8469541E+01 (-0.8366679E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14360.107486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848774 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404339.58907074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99929180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01004406 eigenvalues EBANDS = -2189.48507785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82314501 eV energy without entropy = -434.83318907 energy(sigma->0) = -434.82649303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2957940E+00 (-0.2949193E+00) number of electron 674.0000010 magnetization 69.7822472 augmentation part 188.7181092 magnetization 54.6710558 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14360.107486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99218E+01 rms(broyden)= 0.99214E+01 rms(prec ) = 0.99899E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848774 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404339.58907074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99929180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01009037 eigenvalues EBANDS = -2189.78091816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11893902 eV energy without entropy = -435.12902938 energy(sigma->0) = -435.12230247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9683 total energy-change (2. order) : 0.5730613E+02 (-0.1147279E+02) number of electron 674.0000010 magnetization 66.5481295 augmentation part 198.5299976 magnetization 47.9175475 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.131526 electrons x Angstroem Tr[quadrupol] -14350.822210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction 1.130840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68019E+01 rms(broyden)= 0.68017E+01 rms(prec ) = 0.70139E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.78265768 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403610.29309744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.54015925 PAW double counting = 52049.74565362 -50340.91194911 entropy T*S EENTRO = 0.00155332 eigenvalues EBANDS = -2781.40904306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.81280947 eV energy without entropy = -377.81436279 energy(sigma->0) = -377.81332724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) :-0.1441109E+03 (-0.1801899E+02) number of electron 674.0000010 magnetization 63.6810835 augmentation part 193.6017294 magnetization 52.5855850 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.145697 electrons x Angstroem Tr[quadrupol] -14371.003106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.134693 eV added-field ion interaction -50.458249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94403E+01 rms(broyden)= 0.94400E+01 rms(prec ) = 0.10932E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 1.3761 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.05938128 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404391.90732404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.48569066 PAW double counting = 57062.87822065 -55399.15984730 entropy T*S EENTRO = -0.00706315 eigenvalues EBANDS = -2033.00406933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -521.92375495 eV energy without entropy = -521.91669180 energy(sigma->0) = -521.92140057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.7442058E+02 (-0.8183016E+01) number of electron 674.0000010 magnetization 62.2902213 augmentation part 199.6670551 magnetization 48.9125715 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.246142 electrons x Angstroem Tr[quadrupol] -14364.880868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147599 eV added-field ion interaction 72.925340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66196E+01 rms(broyden)= 0.66190E+01 rms(prec ) = 0.83679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7965 1.6493 0.4944 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.43006450 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403860.91887151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.19500668 PAW double counting = 60091.89720825 -58461.86683769 entropy T*S EENTRO = -0.00865819 eigenvalues EBANDS = -2583.96234654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.50317824 eV energy without entropy = -447.49452005 energy(sigma->0) = -447.50029217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.1788435E+01 (-0.4253322E+01) number of electron 674.0000010 magnetization 60.1846508 augmentation part 200.0897657 magnetization 47.7302140 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.162275 electrons x Angstroem Tr[quadrupol] -14353.490121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.136782 eV added-field ion interaction -57.299540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68791E+01 rms(broyden)= 0.68786E+01 rms(prec ) = 0.96087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 2.0484 0.7113 0.3012 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.21600085 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403678.48169843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.70876705 PAW double counting = 60949.42167431 -59328.07038541 entropy T*S EENTRO = 0.00211444 eigenvalues EBANDS = -2629.81934272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.29161365 eV energy without entropy = -449.29372808 energy(sigma->0) = -449.29231846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) : 0.5386755E+02 (-0.4278891E+01) number of electron 674.0000011 magnetization 58.0813986 augmentation part 201.2838095 magnetization 40.2508827 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.016732 electrons x Angstroem Tr[quadrupol] -14366.135295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030243 eV added-field ion interaction 23.909482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42918E+01 rms(broyden)= 0.42915E+01 rms(prec ) = 0.50735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7486 2.2447 0.7615 0.3692 0.2618 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.53156223 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403904.77589719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.83015887 PAW double counting = 61873.13510407 -60259.77265960 entropy T*S EENTRO = 0.00676570 eigenvalues EBANDS = -2423.11034924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.42405889 eV energy without entropy = -395.43082459 energy(sigma->0) = -395.42631412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9606 total energy-change (2. order) : 0.1805572E+02 (-0.7764577E+00) number of electron 674.0000010 magnetization 57.0510564 augmentation part 201.0195798 magnetization 41.6175499 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.125131 electrons x Angstroem Tr[quadrupol] -14366.200779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction 2.569244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25917E+01 rms(broyden)= 0.25916E+01 rms(prec ) = 0.29161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7123 1.9691 0.8079 0.8079 0.2902 0.2902 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.22110897 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403963.59728369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.03511257 PAW double counting = 62437.91903468 -60827.77404699 entropy T*S EENTRO = 0.00454882 eigenvalues EBANDS = -2321.90807374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.36834310 eV energy without entropy = -377.37289192 energy(sigma->0) = -377.36985937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.1774444E+01 (-0.5045013E+00) number of electron 674.0000010 magnetization 56.0896932 augmentation part 201.0499715 magnetization 40.8177188 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.092023 electrons x Angstroem Tr[quadrupol] -14363.970362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 0.516634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20981E+01 rms(broyden)= 0.20980E+01 rms(prec ) = 0.24123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6675 1.9043 0.8632 0.8632 0.4012 0.2662 0.2662 0.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16870977 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403924.89863726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.29316973 PAW double counting = 61838.43206985 -60219.98974175 entropy T*S EENTRO = -0.00818481 eigenvalues EBANDS = -2366.32254137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.59389957 eV energy without entropy = -375.58571476 energy(sigma->0) = -375.59117130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.1582197E+00 (-0.2065541E+00) number of electron 674.0000010 magnetization 54.7506000 augmentation part 200.8870706 magnetization 38.6004007 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.042630 electrons x Angstroem Tr[quadrupol] -14363.465321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -0.366522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13167E+01 rms(broyden)= 0.13166E+01 rms(prec ) = 0.13871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 1.9735 0.9124 0.9124 0.6426 0.2809 0.2809 0.1080 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28574845 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403919.12800984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38559503 PAW double counting = 61778.20951210 -60158.23611207 entropy T*S EENTRO = -0.00314366 eigenvalues EBANDS = -2370.68052614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.43567985 eV energy without entropy = -375.43253619 energy(sigma->0) = -375.43463196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) :-0.2557216E+01 (-0.1042722E+00) number of electron 674.0000010 magnetization 53.1294906 augmentation part 200.8531794 magnetization 36.8877002 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.219810 electrons x Angstroem Tr[quadrupol] -14363.438553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001414 eV added-field ion interaction -2.545720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11277E+01 rms(broyden)= 0.11276E+01 rms(prec ) = 0.12162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6491 2.0034 0.9918 0.9918 0.6292 0.1080 0.3124 0.3124 0.2563 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10519031 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403928.55565135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08750014 PAW double counting = 61906.03387383 -60286.79038054 entropy T*S EENTRO = -0.01454869 eigenvalues EBANDS = -2358.59013556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.99289560 eV energy without entropy = -377.97834691 energy(sigma->0) = -377.98804604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10483 total energy-change (2. order) :-0.4352559E+01 (-0.1027783E+00) number of electron 674.0000010 magnetization 50.4988284 augmentation part 200.7545022 magnetization 34.1838631 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.232848 electrons x Angstroem Tr[quadrupol] -14363.615218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction -3.391451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11054E+01 rms(broyden)= 0.11054E+01 rms(prec ) = 0.12421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.0105 1.1539 1.1539 0.6321 0.6321 0.3940 0.2767 0.2767 0.1080 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25928656 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403945.84700625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.55426775 PAW double counting = 61939.11898328 -60319.39359441 entropy T*S EENTRO = 0.00175227 eigenvalues EBANDS = -2342.77040045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34545497 eV energy without entropy = -382.34720725 energy(sigma->0) = -382.34603906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.5846876E+01 (-0.2334518E+00) number of electron 674.0000010 magnetization 47.5625677 augmentation part 200.4275688 magnetization 32.0459406 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.039740 electrons x Angstroem Tr[quadrupol] -14364.284986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -0.578821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96088E+00 rms(broyden)= 0.96085E+00 rms(prec ) = 0.10076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 2.0176 1.3956 1.3956 0.9445 0.5776 0.5776 0.1080 0.2825 0.2825 0.2311 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07345601 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403978.13133097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.20892619 PAW double counting = 61869.52319174 -60247.80957934 entropy T*S EENTRO = 0.00150753 eigenvalues EBANDS = -2317.78975882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.19233140 eV energy without entropy = -388.19383892 energy(sigma->0) = -388.19283391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.4943749E+01 (-0.1322984E+00) number of electron 674.0000010 magnetization 45.9572045 augmentation part 200.2275736 magnetization 31.1003430 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.094844 electrons x Angstroem Tr[quadrupol] -14364.727141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 1.381417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82127E+00 rms(broyden)= 0.82124E+00 rms(prec ) = 0.88572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7116 2.0285 1.4327 1.4327 0.9965 0.5420 0.5420 0.4566 0.1080 0.2802 0.2802 0.2377 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03347740 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404000.86699421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.13604527 PAW double counting = 61811.94159616 -60188.83506125 entropy T*S EENTRO = -0.00266112 eigenvalues EBANDS = -2300.27373868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.13608016 eV energy without entropy = -393.13341903 energy(sigma->0) = -393.13519311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.1152834E+01 (-0.3610354E-01) number of electron 674.0000010 magnetization 43.0591232 augmentation part 200.1753930 magnetization 28.5075057 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.061953 electrons x Angstroem Tr[quadrupol] -14364.730223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 0.902352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69290E+00 rms(broyden)= 0.69289E+00 rms(prec ) = 0.72237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7394 2.0548 2.0548 0.9718 0.9718 0.7966 0.7966 0.5870 0.1080 0.2806 0.2806 0.2800 0.2283 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55456307 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404004.34341761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.58082454 PAW double counting = 61788.93635254 -60165.43577712 entropy T*S EENTRO = -0.00430194 eigenvalues EBANDS = -2297.30841392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.28891417 eV energy without entropy = -394.28461223 energy(sigma->0) = -394.28748019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) :-0.3120016E+01 (-0.8096479E-01) number of electron 674.0000010 magnetization 41.0347671 augmentation part 200.1645308 magnetization 27.4538603 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.005446 electrons x Angstroem Tr[quadrupol] -14364.624078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.030576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64682E+00 rms(broyden)= 0.64681E+00 rms(prec ) = 0.68266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7371 2.2236 2.2236 0.8903 0.8903 0.9086 0.9086 0.5520 0.1080 0.3721 0.2823 0.2823 0.2559 0.2029 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68289851 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404002.93925379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.63668396 PAW double counting = 61706.91638476 -60082.44012561 entropy T*S EENTRO = -0.00866426 eigenvalues EBANDS = -2299.98811001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.40893017 eV energy without entropy = -397.40026591 energy(sigma->0) = -397.40604208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11183 total energy-change (2. order) :-0.2103923E+01 (-0.4624547E-01) number of electron 674.0000010 magnetization 40.2697599 augmentation part 200.1485578 magnetization 27.4986934 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.029862 electrons x Angstroem Tr[quadrupol] -14364.719525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.058637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58928E+00 rms(broyden)= 0.58927E+00 rms(prec ) = 0.61874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7050 2.2184 2.2184 0.9010 0.9010 0.9362 0.9362 0.4964 0.3986 0.1080 0.2850 0.2850 0.2598 0.2196 0.2196 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59366047 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404003.49227780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.17819425 PAW double counting = 61660.56077289 -60035.56773692 entropy T*S EENTRO = -0.01861425 eigenvalues EBANDS = -2299.49810794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.51285303 eV energy without entropy = -399.49423878 energy(sigma->0) = -399.50664828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.6919643E+00 (-0.7851192E-02) number of electron 674.0000010 magnetization 37.4999518 augmentation part 200.1455594 magnetization 25.0893657 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.035508 electrons x Angstroem Tr[quadrupol] -14364.842706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -1.682573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56375E+00 rms(broyden)= 0.56375E+00 rms(prec ) = 0.58315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7642 2.3889 2.1712 1.1662 1.1662 1.0040 1.0040 0.5542 0.5542 0.5747 0.1080 0.2813 0.2813 0.3086 0.2470 0.2020 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96971346 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404004.13480050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.59600284 PAW double counting = 61660.15727937 -60035.22276493 entropy T*S EENTRO = -0.02199321 eigenvalues EBANDS = -2298.27951065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.20481735 eV energy without entropy = -400.18282414 energy(sigma->0) = -400.19748628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12292 total energy-change (2. order) :-0.2368268E+01 (-0.5431987E-01) number of electron 674.0000010 magnetization 32.4975220 augmentation part 200.1258855 magnetization 21.2967290 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.026257 electrons x Angstroem Tr[quadrupol] -14365.243102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.244210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54254E+00 rms(broyden)= 0.54253E+00 rms(prec ) = 0.55575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 3.5678 1.9670 1.4238 1.4238 0.9709 0.9709 0.6810 0.6097 0.6097 0.1080 0.3434 0.2818 0.2818 0.2637 0.2358 0.2013 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40809368 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404007.83647176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.65197255 PAW double counting = 61673.60045291 -60049.11339928 entropy T*S EENTRO = -0.01901194 eigenvalues EBANDS = -2294.99597795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.57308551 eV energy without entropy = -402.55407357 energy(sigma->0) = -402.56674820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13843 total energy-change (2. order) :-0.3727275E+01 (-0.1426831E+00) number of electron 674.0000010 magnetization 27.3972476 augmentation part 200.0632173 magnetization 18.0859038 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.033129 electrons x Angstroem Tr[quadrupol] -14365.598754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.569803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53563E+00 rms(broyden)= 0.53561E+00 rms(prec ) = 0.56258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 5.1405 2.0700 1.5095 1.5095 0.9214 0.9214 0.7548 0.6511 0.6511 0.4614 0.1080 0.2808 0.2808 0.3175 0.2515 0.2283 0.2030 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08248851 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -404007.38417801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.66976561 PAW double counting = 61652.12562326 -60028.05259767 entropy T*S EENTRO = -0.01454835 eigenvalues EBANDS = -2295.45816965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.30036003 eV energy without entropy = -406.28581168 energy(sigma->0) = -406.29551058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13927 total energy-change (2. order) :-0.3484384E+01 (-0.1239974E+00) number of electron 674.0000010 magnetization 22.5260551 augmentation part 200.0002582 magnetization 15.3430546 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.055255 electrons x Angstroem Tr[quadrupol] -14365.634699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.288563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62609E+00 rms(broyden)= 0.62608E+00 rms(prec ) = 0.67678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 6.7360 2.0933 1.5782 1.5782 0.9514 0.9514 0.7111 0.6708 0.6708 0.4699 0.1080 0.3559 0.2814 0.2814 0.2593 0.2593 0.2152 0.2023 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36367107 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403994.73695563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78497062 PAW double counting = 61575.88606676 -59951.80242850 entropy T*S EENTRO = -0.02584680 eigenvalues EBANDS = -2307.98547755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78474375 eV energy without entropy = -409.75889696 energy(sigma->0) = -409.77612816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13218 total energy-change (2. order) :-0.1990962E+01 (-0.8062363E-01) number of electron 674.0000010 magnetization 21.0845986 augmentation part 200.0035332 magnetization 16.0893289 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.077158 electrons x Angstroem Tr[quadrupol] -14365.542220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -2.965515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61165E+00 rms(broyden)= 0.61164E+00 rms(prec ) = 0.65679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 6.9583 2.0856 1.5987 1.5987 0.9686 0.9686 0.6880 0.6880 0.6728 0.3865 0.3865 0.1080 0.2828 0.2828 0.2667 0.2667 0.2177 0.2037 0.1977 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68663442 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403977.36493614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96552403 PAW double counting = 61509.71323929 -59885.83308702 entropy T*S EENTRO = -0.02694881 eigenvalues EBANDS = -2324.64738819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77570615 eV energy without entropy = -411.74875734 energy(sigma->0) = -411.76672321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) :-0.6386031E+00 (-0.6438559E-02) number of electron 674.0000010 magnetization 21.9441349 augmentation part 199.9979008 magnetization 17.7138620 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.080015 electrons x Angstroem Tr[quadrupol] -14365.511975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -2.836587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61697E+00 rms(broyden)= 0.61697E+00 rms(prec ) = 0.65912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 6.8331 2.0851 1.5570 1.5570 0.9424 0.9424 0.5476 0.6664 0.6664 0.6785 0.4827 0.4827 0.1080 0.2820 0.2820 0.3073 0.2599 0.2340 0.2019 0.2106 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81554943 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403971.49658171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30769781 PAW double counting = 61499.21334484 -59875.52047182 entropy T*S EENTRO = -0.02110129 eigenvalues EBANDS = -2330.44400276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41430921 eV energy without entropy = -412.39320793 energy(sigma->0) = -412.40727545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.1343078E+00 (-0.1681057E-02) number of electron 674.0000010 magnetization 23.7124047 augmentation part 200.0048081 magnetization 18.9717843 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.076491 electrons x Angstroem Tr[quadrupol] -14365.573664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -2.483421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59311E+00 rms(broyden)= 0.59311E+00 rms(prec ) = 0.63191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 6.6510 2.0674 1.5696 1.5333 1.5333 0.9390 0.9390 0.6840 0.6840 0.6599 0.5478 0.5478 0.1080 0.2811 0.2811 0.3306 0.3168 0.2520 0.2404 0.2022 0.2107 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16873176 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403975.41151777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44762440 PAW double counting = 61506.87081900 -59883.09331553 entropy T*S EENTRO = -0.02655909 eigenvalues EBANDS = -2326.96704047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28000143 eV energy without entropy = -412.25344234 energy(sigma->0) = -412.27114840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) : 0.2291542E+00 (-0.3530467E-02) number of electron 674.0000010 magnetization 26.1835524 augmentation part 200.0048041 magnetization 20.4075663 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.076502 electrons x Angstroem Tr[quadrupol] -14365.664860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -2.483788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56449E+00 rms(broyden)= 0.56448E+00 rms(prec ) = 0.60157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 6.5176 2.7428 2.0451 1.5275 1.5275 0.9651 0.9651 0.6935 0.6935 0.6173 0.6173 0.6529 0.1080 0.3933 0.2811 0.2811 0.3180 0.2492 0.2492 0.2252 0.2020 0.2102 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16836410 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403981.43817957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73157314 PAW double counting = 61528.23243344 -59904.49578062 entropy T*S EENTRO = -0.03014213 eigenvalues EBANDS = -2320.95037182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.05084719 eV energy without entropy = -412.02070506 energy(sigma->0) = -412.04079981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) : 0.9990653E-01 (-0.4698800E-02) number of electron 674.0000010 magnetization 32.5374882 augmentation part 200.0091212 magnetization 25.3494422 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.080256 electrons x Angstroem Tr[quadrupol] -14365.739442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -2.605682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52378E+00 rms(broyden)= 0.52378E+00 rms(prec ) = 0.55821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 6.4758 6.1356 1.9863 1.5511 1.5511 1.1037 1.1037 0.7579 0.7579 0.6552 0.6552 0.6374 0.5424 0.1080 0.3565 0.2814 0.2814 0.3044 0.2566 0.2382 0.2108 0.2021 0.1806 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04645341 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403985.85870126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94763517 PAW double counting = 61558.67652524 -59935.21848270 entropy T*S EENTRO = -0.02596349 eigenvalues EBANDS = -2316.24966330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95094066 eV energy without entropy = -411.92497716 energy(sigma->0) = -411.94228616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14615 total energy-change (2. order) : 0.4727338E+00 (-0.2901519E-01) number of electron 674.0000010 magnetization 35.0474221 augmentation part 200.0604768 magnetization 25.2845694 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.089593 electrons x Angstroem Tr[quadrupol] -14365.768541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -2.641502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61620E+00 rms(broyden)= 0.61619E+00 rms(prec ) = 0.63480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 6.3916 6.7631 1.9720 1.5646 1.5646 1.1068 1.1068 0.7573 0.7573 0.6569 0.6569 0.6252 0.5440 0.1080 0.3608 0.2815 0.2815 0.3050 0.2570 0.2382 0.2109 0.2021 0.1814 0.1764 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01058703 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403982.37359897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91032248 PAW double counting = 61617.10194878 -59994.71667405 entropy T*S EENTRO = -0.00677138 eigenvalues EBANDS = -2319.13527699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47820683 eV energy without entropy = -411.47143545 energy(sigma->0) = -411.47594971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) : 0.2981906E+00 (-0.2985024E-02) number of electron 674.0000010 magnetization 23.3499800 augmentation part 200.0659891 magnetization 13.1708213 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.102170 electrons x Angstroem Tr[quadrupol] -14365.777650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -3.317159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73050E+00 rms(broyden)= 0.73050E+00 rms(prec ) = 0.74778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 8.0647 1.9596 1.9596 2.0601 1.5601 1.5601 1.1385 1.1385 0.7409 0.7409 0.6605 0.6605 0.6971 0.5759 0.1080 0.3807 0.2814 0.2814 0.3137 0.2850 0.2541 0.2381 0.2107 0.2021 0.1791 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33485878 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403984.13584083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39242355 PAW double counting = 61643.30872713 -60021.20371092 entropy T*S EENTRO = -0.00011979 eigenvalues EBANDS = -2316.60761041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18001623 eV energy without entropy = -411.17989644 energy(sigma->0) = -411.17997630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15287 total energy-change (2. order) :-0.1965147E+01 (-0.5367353E-01) number of electron 674.0000010 magnetization 16.0270711 augmentation part 200.0850498 magnetization 9.4744075 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.068509 electrons x Angstroem Tr[quadrupol] -14365.145164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -2.224277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48964E+00 rms(broyden)= 0.48961E+00 rms(prec ) = 0.49771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 11.5863 2.3652 2.3652 2.0485 1.6145 1.6145 1.2242 1.2242 0.7476 0.7476 0.6727 0.6727 0.6303 0.6303 0.5104 0.1080 0.3506 0.2814 0.2814 0.3090 0.2699 0.2573 0.2380 0.2107 0.2021 0.1794 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42790954 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403948.04192831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74521723 PAW double counting = 61504.48846326 -59881.74229718 entropy T*S EENTRO = -0.02804453 eigenvalues EBANDS = -2353.72573981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14516354 eV energy without entropy = -413.11711900 energy(sigma->0) = -413.13581536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14591 total energy-change (2. order) :-0.8072452E-01 (-0.2373080E-01) number of electron 674.0000010 magnetization 9.3258961 augmentation part 200.0864588 magnetization 6.3460109 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.032688 electrons x Angstroem Tr[quadrupol] -14364.508320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -0.866220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59613E+00 rms(broyden)= 0.59611E+00 rms(prec ) = 0.60554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 14.6932 2.4172 2.4172 2.0542 1.6294 1.6294 1.2579 1.2579 0.7503 0.7503 0.7146 0.7146 0.5985 0.5985 0.5080 0.1080 0.3567 0.2814 0.2814 0.3192 0.2891 0.2588 0.2370 0.2021 0.2108 0.2212 0.1792 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78607236 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403916.78164081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34640912 PAW double counting = 61455.77514039 -59833.25630635 entropy T*S EENTRO = -0.01342152 eigenvalues EBANDS = -2385.81339751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22588806 eV energy without entropy = -413.21246653 energy(sigma->0) = -413.22141421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13776 total energy-change (2. order) :-0.9608442E+00 (-0.1798499E-01) number of electron 674.0000010 magnetization 4.8519859 augmentation part 200.1046666 magnetization 3.5745669 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.001231 electrons x Angstroem Tr[quadrupol] -14363.969353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.021597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40341E+00 rms(broyden)= 0.40339E+00 rms(prec ) = 0.41137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 16.5168 2.4097 2.4097 2.0658 1.6292 1.6292 1.2587 1.2587 0.7450 0.7450 0.7255 0.7255 0.5810 0.5810 0.4943 0.4003 0.1080 0.3462 0.2814 0.2814 0.3003 0.2624 0.2380 0.2380 0.2107 0.2021 0.1775 0.1775 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67392005 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403891.76468147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21325798 PAW double counting = 61423.22447961 -59800.89239532 entropy T*S EENTRO = 0.01698130 eigenvalues EBANDS = -2411.38955070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18673228 eV energy without entropy = -414.20371358 energy(sigma->0) = -414.19239271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11748 total energy-change (2. order) :-0.5135969E+00 (-0.6485789E-02) number of electron 674.0000010 magnetization 4.4031568 augmentation part 200.1268126 magnetization 3.6522067 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.015461 electrons x Angstroem Tr[quadrupol] -14363.570573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.317458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24056E+00 rms(broyden)= 0.24055E+00 rms(prec ) = 0.24796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 16.5588 2.4197 2.4197 2.0617 1.6288 1.6288 1.2564 1.2564 0.7425 0.7425 0.7243 0.7243 0.5804 0.5804 0.5047 0.3719 0.1080 0.3344 0.2814 0.2814 0.2952 0.2598 0.2373 0.1960 0.1960 0.2108 0.2020 0.1742 0.1782 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96977412 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403875.42211675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60442407 PAW double counting = 61406.61803872 -59784.34498889 entropy T*S EENTRO = 0.00674620 eigenvalues EBANDS = -2427.86346294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70032919 eV energy without entropy = -414.70707540 energy(sigma->0) = -414.70257793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) : 0.2111668E-02 (-0.5439421E-03) number of electron 674.0000010 magnetization 4.6267078 augmentation part 200.1296652 magnetization 3.9808169 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.016704 electrons x Angstroem Tr[quadrupol] -14363.484388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.392820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22096E+00 rms(broyden)= 0.22096E+00 rms(prec ) = 0.22761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 17.4270 2.5763 2.5763 1.8603 1.7195 1.7195 1.2369 1.2369 0.9078 0.9078 0.6843 0.6843 0.7264 0.7264 0.6009 0.6009 0.5226 0.1080 0.3681 0.2814 0.2814 0.3313 0.3036 0.2604 0.2542 0.2382 0.2107 0.2021 0.1793 0.1740 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04513515 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403872.18718707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59463953 PAW double counting = 61411.92733734 -59789.68747395 entropy T*S EENTRO = 0.00479526 eigenvalues EBANDS = -2431.12672006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69821753 eV energy without entropy = -414.70301278 energy(sigma->0) = -414.69981595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11875 total energy-change (2. order) :-0.3557894E+00 (-0.2125086E-02) number of electron 674.0000010 magnetization 2.9419018 augmentation part 200.1553001 magnetization 2.3318737 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.036815 electrons x Angstroem Tr[quadrupol] -14363.086594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 0.536208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17792E+00 rms(broyden)= 0.17792E+00 rms(prec ) = 0.18422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 20.0242 2.3031 2.3031 2.1062 2.1062 1.4349 1.4349 1.4960 1.0142 1.0142 0.6910 0.6910 0.6635 0.6635 0.5939 0.5939 0.5337 0.5337 0.1080 0.3552 0.2814 0.2814 0.3108 0.2866 0.2533 0.2533 0.2382 0.2107 0.2021 0.1793 0.1740 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18849129 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403857.02941364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13662621 PAW double counting = 61466.78679776 -59845.08472952 entropy T*S EENTRO = 0.00458108 eigenvalues EBANDS = -2445.78761634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05400689 eV energy without entropy = -415.05858797 energy(sigma->0) = -415.05553392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12534 total energy-change (2. order) :-0.4826028E+00 (-0.3248541E-02) number of electron 674.0000010 magnetization 1.4879958 augmentation part 200.2000908 magnetization 1.2471977 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.064388 electrons x Angstroem Tr[quadrupol] -14362.330577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 0.937825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11618E+00 rms(broyden)= 0.11618E+00 rms(prec ) = 0.12227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 21.4924 2.1736 2.1736 2.2630 2.2630 1.4912 1.4912 1.5072 1.0535 1.0535 0.7336 0.7336 0.6553 0.6553 0.6153 0.6153 0.6296 0.5005 0.1080 0.2814 0.2814 0.3566 0.3389 0.3073 0.2750 0.2570 0.2400 0.2400 0.2107 0.2021 0.1793 0.1740 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59002669 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403829.82826963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46390702 PAW double counting = 61502.76597591 -59881.65747660 entropy T*S EENTRO = -0.00016788 eigenvalues EBANDS = -2472.60186150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53660972 eV energy without entropy = -415.53644183 energy(sigma->0) = -415.53655375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11765 total energy-change (2. order) :-0.3254597E+00 (-0.1747419E-02) number of electron 674.0000010 magnetization 0.6203634 augmentation part 200.2183010 magnetization 0.6645645 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.078146 electrons x Angstroem Tr[quadrupol] -14361.871318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 0.671885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11819E+00 rms(broyden)= 0.11819E+00 rms(prec ) = 0.12629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 22.0579 2.1711 2.1711 2.2824 2.2824 1.5970 1.4900 1.4900 1.1002 1.1002 0.7920 0.7920 0.6714 0.6714 0.6547 0.6011 0.6011 0.4483 0.4483 0.1080 0.3600 0.2814 0.2814 0.3112 0.2829 0.2578 0.2509 0.2385 0.2107 0.2021 0.1793 0.1882 0.1740 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32403009 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403814.16437353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06272588 PAW double counting = 61496.28089455 -59875.22880770 entropy T*S EENTRO = -0.00105460 eigenvalues EBANDS = -2487.86674037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86206941 eV energy without entropy = -415.86101481 energy(sigma->0) = -415.86171788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.2357602E+00 (-0.1271562E-02) number of electron 674.0000010 magnetization 0.8807503 augmentation part 200.2257829 magnetization 1.0768898 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.109193 electrons x Angstroem Tr[quadrupol] -14361.650541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction 4.522529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92097E-01 rms(broyden)= 0.92095E-01 rms(prec ) = 0.98488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 22.0213 2.2036 2.2036 2.2873 2.2873 1.7034 1.4957 1.4957 1.1602 1.1602 0.8377 0.8377 0.6717 0.6717 0.6904 0.5664 0.5664 0.5739 0.5739 0.1080 0.3669 0.3448 0.2814 0.2814 0.3056 0.2835 0.2533 0.2521 0.2382 0.2107 0.2021 0.1793 0.1740 0.1666 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17450343 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403801.44532080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78204479 PAW double counting = 61485.54865795 -59864.39245442 entropy T*S EENTRO = -0.00024732 eigenvalues EBANDS = -2504.49626952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09782964 eV energy without entropy = -416.09758231 energy(sigma->0) = -416.09774720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11594 total energy-change (2. order) :-0.2426388E+00 (-0.1818186E-02) number of electron 674.0000010 magnetization 1.0901943 augmentation part 200.2175226 magnetization 1.2043124 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.120910 electrons x Angstroem Tr[quadrupol] -14361.334761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction 6.811589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70616E-01 rms(broyden)= 0.70615E-01 rms(prec ) = 0.77964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 22.2384 2.4042 2.4042 2.1793 2.1793 1.6195 1.4251 1.4251 1.1337 1.0161 1.0161 0.9217 0.9217 0.6878 0.6878 0.6051 0.6051 0.5493 0.5493 0.4808 0.1080 0.3632 0.2814 0.2814 0.3162 0.3064 0.2770 0.2554 0.2489 0.2384 0.2107 0.2021 0.1793 0.1740 0.1665 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46348477 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403790.01057543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54270786 PAW double counting = 61486.08382244 -59864.74094657 entropy T*S EENTRO = -0.00136477 eigenvalues EBANDS = -2518.40885295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34046839 eV energy without entropy = -416.33910362 energy(sigma->0) = -416.34001347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11998 total energy-change (2. order) : 0.6641379E-02 (-0.2081157E-02) number of electron 674.0000010 magnetization 0.8494009 augmentation part 200.2109482 magnetization 0.8894103 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.123929 electrons x Angstroem Tr[quadrupol] -14360.760540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction 7.351410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65872E-01 rms(broyden)= 0.65870E-01 rms(prec ) = 0.68262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 22.5832 2.1723 2.1723 2.2249 2.2249 2.1158 1.7133 1.3507 1.3507 1.0214 1.0214 0.7333 0.7333 0.7831 0.7831 0.6377 0.6377 0.5806 0.5806 0.5268 0.1080 0.3806 0.3470 0.2814 0.2814 0.3106 0.2938 0.2682 0.2543 0.2384 0.2480 0.2107 0.2021 0.1793 0.1740 0.1682 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.00328388 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403773.62795101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53338687 PAW double counting = 61494.36046837 -59872.90542941 entropy T*S EENTRO = -0.00191433 eigenvalues EBANDS = -2535.42692765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33382701 eV energy without entropy = -416.33191268 energy(sigma->0) = -416.33318890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.5532524E-01 (-0.6430932E-03) number of electron 674.0000010 magnetization 0.5586551 augmentation part 200.2111116 magnetization 0.6150662 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.126153 electrons x Angstroem Tr[quadrupol] -14360.445842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction 7.483343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54352E-01 rms(broyden)= 0.54352E-01 rms(prec ) = 0.56595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 22.9049 2.7530 2.1809 2.1809 2.3396 2.3396 1.6272 1.3858 1.3858 1.0741 1.0741 0.8886 0.7948 0.7948 0.6553 0.6553 0.5726 0.5726 0.5894 0.5894 0.5452 0.1080 0.3617 0.3459 0.2814 0.2814 0.3077 0.2839 0.2559 0.2540 0.2383 0.2464 0.2107 0.2021 0.1793 0.1740 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13520077 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403763.75758753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46057390 PAW double counting = 61490.10575848 -59868.57313125 entropy T*S EENTRO = -0.00158560 eigenvalues EBANDS = -2545.48963729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38915225 eV energy without entropy = -416.38756665 energy(sigma->0) = -416.38862372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.1089043E+00 (-0.7016663E-03) number of electron 674.0000010 magnetization 0.4780419 augmentation part 200.2131872 magnetization 0.5518644 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.122981 electrons x Angstroem Tr[quadrupol] -14360.132607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction 7.295201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50634E-01 rms(broyden)= 0.50634E-01 rms(prec ) = 0.55019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 23.0173 3.3708 2.1952 2.1952 2.2671 2.2671 1.7759 1.4335 1.4335 1.1447 1.1447 0.8224 0.8224 0.8234 0.6674 0.6674 0.6421 0.6421 0.5863 0.5863 0.5225 0.1080 0.3883 0.3661 0.2814 0.2814 0.3306 0.3058 0.2815 0.2021 0.2107 0.2384 0.2531 0.2531 0.2452 0.1793 0.1740 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.94708202 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403753.97275100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33699323 PAW double counting = 61482.43027926 -59860.79490376 entropy T*S EENTRO = -0.00092335 eigenvalues EBANDS = -2555.17508919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49805653 eV energy without entropy = -416.49713317 energy(sigma->0) = -416.49774874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.6403277E-01 (-0.9505121E-03) number of electron 674.0000010 magnetization 0.3028661 augmentation part 200.2141161 magnetization 0.3515872 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.111089 electrons x Angstroem Tr[quadrupol] -14359.664174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 6.258296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40436E-01 rms(broyden)= 0.40435E-01 rms(prec ) = 0.43496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 23.1171 4.7223 2.1950 2.1950 2.1661 2.1661 2.0005 1.4126 1.4126 1.2163 1.2163 0.9414 0.9414 0.7641 0.7641 0.7006 0.7006 0.6617 0.5849 0.5849 0.5641 0.5406 0.1080 0.3625 0.3625 0.2814 0.2814 0.3071 0.3071 0.2810 0.2021 0.2107 0.2546 0.2513 0.2383 0.2434 0.1793 0.1740 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.91025889 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403741.18138478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25651257 PAW double counting = 61483.39559888 -59861.67992431 entropy T*S EENTRO = -0.00081192 eigenvalues EBANDS = -2566.99359492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56208930 eV energy without entropy = -416.56127739 energy(sigma->0) = -416.56181867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12215 total energy-change (2. order) :-0.1187488E+00 (-0.9172983E-03) number of electron 674.0000010 magnetization 0.0197431 augmentation part 200.2117801 magnetization 0.0477987 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.094307 electrons x Angstroem Tr[quadrupol] -14359.211476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 4.750105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34044E-01 rms(broyden)= 0.34043E-01 rms(prec ) = 0.38976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 23.3525 6.1309 2.1918 2.1918 2.2734 2.2734 2.0782 1.3914 1.3914 1.2280 1.2280 1.0628 1.0628 0.7842 0.7842 0.6758 0.6758 0.5802 0.5802 0.6210 0.6210 0.5327 0.1080 0.3742 0.3742 0.3460 0.2814 0.2814 0.3091 0.2963 0.2790 0.2021 0.2107 0.2544 0.2517 0.2384 0.2431 0.1793 0.1740 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40216807 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403728.94326378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12161551 PAW double counting = 61482.11668164 -59860.31821146 entropy T*S EENTRO = -0.00058635 eigenvalues EBANDS = -2577.79049801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68083812 eV energy without entropy = -416.68025177 energy(sigma->0) = -416.68064267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.1020571E+00 (-0.4514687E-03) number of electron 674.0000010 magnetization -0.1250750 augmentation part 200.2121337 magnetization -0.0762685 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.084236 electrons x Angstroem Tr[quadrupol] -14358.966158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 3.991544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27025E-01 rms(broyden)= 0.27024E-01 rms(prec ) = 0.30377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 23.5782 7.1724 2.1905 2.1905 2.3869 2.3869 2.0317 1.4035 1.4035 1.3795 1.2050 1.0735 1.0735 0.7996 0.7996 0.6761 0.6761 0.6732 0.5855 0.5855 0.6110 0.6110 0.5019 0.1080 0.4021 0.3587 0.2814 0.2814 0.3264 0.3058 0.2889 0.2725 0.2021 0.2107 0.2549 0.2512 0.2383 0.2428 0.1793 0.1740 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64366030 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403721.94815926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00005592 PAW double counting = 61481.46566535 -59859.65722889 entropy T*S EENTRO = -0.00054965 eigenvalues EBANDS = -2584.01759526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78289522 eV energy without entropy = -416.78234558 energy(sigma->0) = -416.78271201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.5679503E-01 (-0.8825043E-04) number of electron 674.0000010 magnetization -0.2274911 augmentation part 200.2137691 magnetization -0.1590816 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.077056 electrons x Angstroem Tr[quadrupol] -14358.907100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 3.421396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22468E-01 rms(broyden)= 0.22468E-01 rms(prec ) = 0.25541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 23.6832 8.2509 2.5035 2.5035 2.1898 2.1898 1.9353 1.4234 1.4234 1.4585 1.3344 1.0916 1.0916 0.8034 0.8034 0.7421 0.6841 0.6841 0.6641 0.6641 0.5901 0.5901 0.4987 0.4478 0.1080 0.3515 0.3515 0.2814 0.2814 0.3097 0.3039 0.2820 0.2021 0.2107 0.2635 0.2530 0.2530 0.2383 0.2423 0.1793 0.1740 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.07354579 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403720.51768815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93045525 PAW double counting = 61484.48161920 -59862.72688288 entropy T*S EENTRO = -0.00080142 eigenvalues EBANDS = -2584.81119431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83969025 eV energy without entropy = -416.83888883 energy(sigma->0) = -416.83942311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.7419131E-01 (-0.7854137E-04) number of electron 674.0000010 magnetization -0.1952794 augmentation part 200.2155223 magnetization -0.1166105 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.066601 electrons x Angstroem Tr[quadrupol] -14358.878797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 2.758486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16918E-01 rms(broyden)= 0.16917E-01 rms(prec ) = 0.19174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 23.6201 9.8431 2.5856 2.5856 2.1903 2.1903 1.7142 1.6998 1.6998 1.4231 1.4231 1.0999 1.0999 0.7991 0.7991 0.7957 0.7957 0.6802 0.6802 0.5843 0.5843 0.6201 0.6201 0.5232 0.1080 0.3719 0.3719 0.2814 0.2814 0.3350 0.3037 0.3009 0.2790 0.2021 0.2107 0.2383 0.2538 0.2528 0.2483 0.2427 0.1793 0.1740 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41068009 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403720.22594108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84751187 PAW double counting = 61489.58150284 -59867.90306887 entropy T*S EENTRO = -0.00100451 eigenvalues EBANDS = -2584.35481817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91388156 eV energy without entropy = -416.91287705 energy(sigma->0) = -416.91354672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.4445177E-01 (-0.4631131E-04) number of electron 674.0000010 magnetization -0.1452136 augmentation part 200.2156715 magnetization -0.0839992 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056572 electrons x Angstroem Tr[quadrupol] -14358.881102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 2.174284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12261E-01 rms(broyden)= 0.12260E-01 rms(prec ) = 0.12939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 23.1559 10.7785 2.7249 2.0253 2.0253 1.9363 1.9363 1.4910 1.4910 1.4711 0.7938 0.7938 0.8474 0.8474 0.6232 0.6232 0.6341 0.6341 0.5352 0.4424 0.3942 0.3771 0.3254 0.3254 0.3431 0.3431 0.3070 0.1658 0.1674 0.1775 0.1741 0.1978 0.2080 0.2780 0.2194 0.2372 0.2546 0.2483 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82651366 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403721.04065094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80889969 PAW double counting = 61491.99705179 -59870.34949724 entropy T*S EENTRO = -0.00116619 eigenvalues EBANDS = -2582.93074036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95833333 eV energy without entropy = -416.95716714 energy(sigma->0) = -416.95794460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.9935528E-02 (-0.2000120E-04) number of electron 674.0000010 magnetization -0.0798600 augmentation part 200.2145376 magnetization -0.0366601 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.051061 electrons x Angstroem Tr[quadrupol] -14358.898895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.962480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91410E-02 rms(broyden)= 0.91408E-02 rms(prec ) = 0.94278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 23.0338 11.2386 2.7327 2.0989 2.0989 1.9892 1.9892 1.4878 1.4878 1.3781 0.9581 0.9581 0.7891 0.7891 0.6217 0.6217 0.6353 0.6353 0.6145 0.5089 0.4004 0.4004 0.3219 0.3219 0.3535 0.3401 0.1657 0.1675 0.1779 0.1741 0.3194 0.3093 0.1994 0.2089 0.2784 0.2221 0.2376 0.2543 0.2478 0.2478 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61472745 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403722.06884123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81106632 PAW double counting = 61490.50517039 -59868.84166982 entropy T*S EENTRO = -0.00116065 eigenvalues EBANDS = -2581.71881758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96826886 eV energy without entropy = -416.96710821 energy(sigma->0) = -416.96788197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9977 total energy-change (2. order) :-0.2351379E-02 (-0.1040058E-04) number of electron 674.0000010 magnetization -0.0335404 augmentation part 200.2151199 magnetization -0.0055383 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.045926 electrons x Angstroem Tr[quadrupol] -14358.913479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 1.628106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53103E-02 rms(broyden)= 0.53101E-02 rms(prec ) = 0.57502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 22.8973 11.6564 2.6759 2.0997 2.0997 2.0449 2.0449 1.5834 1.5834 1.2568 1.2568 0.7920 0.7920 0.7695 0.7695 0.6822 0.6822 0.6338 0.6338 0.5344 0.5066 0.3814 0.3814 0.3265 0.3265 0.3420 0.3420 0.1658 0.1678 0.1741 0.1784 0.3164 0.3104 0.2022 0.2100 0.2736 0.2240 0.2550 0.2495 0.2495 0.2393 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28036759 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403722.88597192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81193190 PAW double counting = 61490.45464524 -59868.80499066 entropy T*S EENTRO = -0.00121551 eigenvalues EBANDS = -2580.55664313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97062023 eV energy without entropy = -416.96940473 energy(sigma->0) = -416.97021506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8951 total energy-change (2. order) :-0.1979053E-02 (-0.6742023E-05) number of electron 674.0000010 magnetization -0.0152657 augmentation part 200.2150671 magnetization 0.0005012 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.041668 electrons x Angstroem Tr[quadrupol] -14358.937338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 1.477157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35133E-02 rms(broyden)= 0.35130E-02 rms(prec ) = 0.40172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 22.7918 11.9684 2.0960 2.0960 2.4159 2.4159 2.1103 1.6820 1.6820 1.2891 1.2891 0.8638 0.8638 0.7920 0.7920 0.6323 0.6323 0.6615 0.6615 0.6022 0.5186 0.3908 0.3908 0.3665 0.3391 0.3391 0.3273 0.3273 0.1659 0.1676 0.1741 0.1782 0.3096 0.2941 0.2019 0.2096 0.2190 0.2749 0.2546 0.2390 0.2483 0.2483 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12943010 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403723.87328414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81403562 PAW double counting = 61489.99897390 -59868.35876611 entropy T*S EENTRO = -0.00125764 eigenvalues EBANDS = -2579.41298728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97259929 eV energy without entropy = -416.97134164 energy(sigma->0) = -416.97218007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7819 total energy-change (2. order) :-0.1696510E-02 (-0.3351873E-05) number of electron 674.0000010 magnetization -0.0121506 augmentation part 200.2144586 magnetization -0.0031930 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.037580 electrons x Angstroem Tr[quadrupol] -14358.953617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.220120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28320E-02 rms(broyden)= 0.28317E-02 rms(prec ) = 0.35549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 22.7811 12.1155 2.0946 2.0946 2.5817 2.5817 1.8968 1.6726 1.4474 1.4474 1.0852 1.0852 1.0571 0.7874 0.7874 0.8678 0.6316 0.6316 0.6469 0.6469 0.5588 0.5037 0.3385 0.3385 0.3808 0.3808 0.3579 0.3370 0.1658 0.1677 0.1741 0.1782 0.3135 0.3078 0.2016 0.2084 0.2155 0.2863 0.2738 0.2382 0.2535 0.2483 0.2483 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87240174 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403724.76660400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81645825 PAW double counting = 61489.35550020 -59867.71858924 entropy T*S EENTRO = -0.00127860 eigenvalues EBANDS = -2578.26344042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97429580 eV energy without entropy = -416.97301719 energy(sigma->0) = -416.97386960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7148 total energy-change (2. order) :-0.1109412E-02 (-0.1814858E-05) number of electron 674.0000010 magnetization -0.0234124 augmentation part 200.2140467 magnetization -0.0173901 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.034696 electrons x Angstroem Tr[quadrupol] -14358.965660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.022946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25252E-02 rms(broyden)= 0.25249E-02 rms(prec ) = 0.31539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 14.8118 12.3222 2.8607 1.7191 1.7191 2.4166 2.1904 1.7169 1.3443 0.9641 0.9641 0.7633 0.7633 0.8626 0.8626 0.6218 0.6218 0.5850 0.5084 0.4162 0.4162 0.3945 0.3822 0.1637 0.1673 0.1746 0.1746 0.1873 0.3351 0.2121 0.3222 0.3035 0.3035 0.2816 0.2348 0.2675 0.2426 0.2462 0.2498 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67523386 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403725.46958562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81843386 PAW double counting = 61488.71242852 -59867.07567645 entropy T*S EENTRO = -0.00128126 eigenvalues EBANDS = -2577.36621439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97540521 eV energy without entropy = -416.97412395 energy(sigma->0) = -416.97497812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6759 total energy-change (2. order) :-0.6907478E-03 (-0.1128755E-05) number of electron 674.0000010 magnetization -0.0161932 augmentation part 200.2138427 magnetization -0.0089695 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.032688 electrons x Angstroem Tr[quadrupol] -14358.975602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.866208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18920E-02 rms(broyden)= 0.18916E-02 rms(prec ) = 0.21343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 14.8523 12.4923 3.0504 1.7053 1.7053 2.3130 2.3130 1.7419 1.3104 0.9798 0.9798 0.9684 0.9684 0.7535 0.7535 0.7185 0.6166 0.6166 0.5193 0.5193 0.4258 0.4258 0.3810 0.3810 0.1516 0.1812 0.1669 0.1702 0.1738 0.3337 0.2117 0.3204 0.3010 0.3010 0.2780 0.2665 0.2345 0.2528 0.2433 0.2499 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51850004 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403726.09285255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82102905 PAW double counting = 61488.15794555 -59866.51893960 entropy T*S EENTRO = -0.00127422 eigenvalues EBANDS = -2576.59176050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97609596 eV energy without entropy = -416.97482174 energy(sigma->0) = -416.97567122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6667 total energy-change (2. order) :-0.5802087E-03 (-0.7800313E-06) number of electron 674.0000010 magnetization -0.0067843 augmentation part 200.2136983 magnetization -0.0014790 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.031093 electrons x Angstroem Tr[quadrupol] -14358.981314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.731190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13198E-02 rms(broyden)= 0.13193E-02 rms(prec ) = 0.14357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 14.9402 12.5932 3.1386 2.4596 2.2934 1.6977 1.6977 1.7466 1.2892 1.2892 0.9655 0.9655 0.7465 0.7465 0.9007 0.8562 0.6261 0.6261 0.5648 0.5324 0.4300 0.4300 0.3962 0.3825 0.1491 0.1810 0.1669 0.1699 0.1739 0.3491 0.3319 0.2114 0.3048 0.3048 0.2953 0.2778 0.2667 0.2339 0.2428 0.2500 0.2481 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38348497 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403726.58718949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82242983 PAW double counting = 61488.01124067 -59866.37317194 entropy T*S EENTRO = -0.00127339 eigenvalues EBANDS = -2575.96345309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97667617 eV energy without entropy = -416.97540278 energy(sigma->0) = -416.97625170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6532 total energy-change (2. order) :-0.3726364E-03 (-0.5199953E-06) number of electron 674.0000010 magnetization -0.0054755 augmentation part 200.2135199 magnetization -0.0021256 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.030004 electrons x Angstroem Tr[quadrupol] -14358.976039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.437015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86041E-03 rms(broyden)= 0.85975E-03 rms(prec ) = 0.94473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 15.1369 12.5718 3.2941 2.6247 2.2600 1.7246 1.7246 1.6448 1.4488 1.2364 1.1402 0.9698 0.9698 0.7478 0.7478 0.8201 0.6664 0.6664 0.5928 0.5683 0.4552 0.4225 0.4225 0.3854 0.3854 0.1485 0.1665 0.1809 0.1698 0.1739 0.3396 0.2115 0.3242 0.3039 0.3039 0.2847 0.2755 0.2667 0.2339 0.2501 0.2428 0.2462 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08931233 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.00328406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82364769 PAW double counting = 61487.99037998 -59866.35340965 entropy T*S EENTRO = -0.00128008 eigenvalues EBANDS = -2575.25367129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97704880 eV energy without entropy = -416.97576873 energy(sigma->0) = -416.97662211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5197 total energy-change (2. order) :-0.2648668E-03 (-0.2934582E-06) number of electron 674.0000010 magnetization -0.0087544 augmentation part 200.2134379 magnetization -0.0058352 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.027692 electrons x Angstroem Tr[quadrupol] -14359.029756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.394824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17675E-02 rms(broyden)= 0.17671E-02 rms(prec ) = 0.25080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 14.8973 12.5536 3.7513 2.6844 1.7292 1.7292 2.2552 1.8192 1.8192 0.9874 0.9874 1.0387 1.0387 0.9506 0.7295 0.7295 0.7081 0.6640 0.6640 0.5480 0.5480 0.0582 0.4524 0.4524 0.3880 0.3880 0.1664 0.1683 0.1740 0.1787 0.3596 0.3349 0.2119 0.3120 0.3120 0.2314 0.2896 0.2841 0.2753 0.2670 0.2499 0.2454 0.2454 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04712515 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.26442353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82426912 PAW double counting = 61487.91061271 -59866.27406613 entropy T*S EENTRO = -0.00128075 eigenvalues EBANDS = -2575.95080651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97731367 eV energy without entropy = -416.97603292 energy(sigma->0) = -416.97688675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4918 total energy-change (2. order) :-0.3148743E-03 (-0.2429386E-06) number of electron 674.0000010 magnetization -0.0073236 augmentation part 200.2134736 magnetization -0.0041339 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.026035 electrons x Angstroem Tr[quadrupol] -14359.051955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.699768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15436E-02 rms(broyden)= 0.15433E-02 rms(prec ) = 0.22443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 11.0924 11.0924 3.9506 2.5704 1.7980 1.7980 2.2050 1.9640 1.5712 0.9411 0.9411 0.7333 0.7333 0.7865 0.7865 0.7407 0.7407 0.6030 0.6030 0.0917 0.5133 0.4457 0.3903 0.1663 0.1684 0.1783 0.1738 0.3457 0.3365 0.3365 0.3167 0.3167 0.2255 0.2886 0.2859 0.2402 0.2519 0.2439 0.2463 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35207162 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.44081378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82453231 PAW double counting = 61487.82486035 -59866.18867656 entropy T*S EENTRO = -0.00127846 eigenvalues EBANDS = -2576.07958029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97762854 eV energy without entropy = -416.97635008 energy(sigma->0) = -416.97720239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4373 total energy-change (2. order) :-0.7318531E-04 (-0.1181879E-06) number of electron 674.0000010 magnetization -0.0046450 augmentation part 200.2134482 magnetization -0.0018595 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.025574 electrons x Angstroem Tr[quadrupol] -14359.064563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.822248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86185E-03 rms(broyden)= 0.86119E-03 rms(prec ) = 0.11385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 11.0426 11.0426 4.2513 2.5891 1.7930 1.7930 2.2197 2.0177 1.5935 1.0215 1.0215 0.7328 0.7328 0.7844 0.7844 0.7371 0.7371 0.6084 0.5500 0.5500 0.0690 0.4699 0.4120 0.3874 0.1785 0.1738 0.1664 0.1682 0.3459 0.3379 0.2242 0.3183 0.3183 0.2402 0.2439 0.2465 0.2520 0.3035 0.2923 0.2820 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47455241 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.61799362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82508353 PAW double counting = 61487.82134326 -59866.18585001 entropy T*S EENTRO = -0.00128183 eigenvalues EBANDS = -2576.02481174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97770173 eV energy without entropy = -416.97641990 energy(sigma->0) = -416.97727445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4420 total energy-change (2. order) :-0.1487097E-03 (-0.1148439E-06) number of electron 674.0000010 magnetization -0.0015406 augmentation part 200.2134218 magnetization 0.0005972 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.025662 electrons x Angstroem Tr[quadrupol] -14359.066158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.828532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56769E-03 rms(broyden)= 0.56665E-03 rms(prec ) = 0.63627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 11.0414 11.0414 4.3613 2.5796 1.8056 1.8056 2.2245 2.0309 1.5926 1.0798 1.0798 0.7307 0.7307 0.7961 0.7961 0.6876 0.6876 0.6686 0.6212 0.6212 0.0489 0.4973 0.4192 0.3886 0.1665 0.1683 0.1919 0.1735 0.1820 0.2257 0.3455 0.3333 0.3333 0.3164 0.2409 0.2436 0.2475 0.2527 0.3034 0.2917 0.2803 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48083627 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.70739751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82529559 PAW double counting = 61487.82898511 -59866.19344321 entropy T*S EENTRO = -0.00127503 eigenvalues EBANDS = -2575.94210794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97785044 eV energy without entropy = -416.97657540 energy(sigma->0) = -416.97742543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4168 total energy-change (2. order) :-0.6385924E-04 (-0.8527953E-07) number of electron 674.0000010 magnetization -0.0022491 augmentation part 200.2134023 magnetization -0.0009281 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.025963 electrons x Angstroem Tr[quadrupol] -14359.063477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.772539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96102E-03 rms(broyden)= 0.96041E-03 rms(prec ) = 0.13641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 11.2092 11.2092 4.3498 2.5588 1.8281 1.8281 2.2473 2.0437 1.6129 1.1313 1.1313 0.7423 0.7423 0.8301 0.8301 0.7418 0.6698 0.6698 0.6756 0.6756 0.0481 0.4871 0.4226 0.3880 0.3121 0.3121 0.3633 0.3533 0.1886 0.1663 0.1681 0.1749 0.1729 0.3152 0.3152 0.2392 0.2517 0.2517 0.2469 0.2442 0.2873 0.2816 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42484225 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.78458400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82555169 PAW double counting = 61487.79167531 -59866.15596349 entropy T*S EENTRO = -0.00127604 eigenvalues EBANDS = -2575.80941628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97791430 eV energy without entropy = -416.97663826 energy(sigma->0) = -416.97748895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2965 total energy-change (2. order) :-0.4359142E-04 (-0.2635043E-07) number of electron 674.0000010 magnetization -0.0062896 augmentation part 200.2134434 magnetization -0.0049911 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.026125 electrons x Angstroem Tr[quadrupol] -14359.058136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.705640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72359E-03 rms(broyden)= 0.72283E-03 rms(prec ) = 0.10148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 11.2119 11.2119 4.3591 2.5980 2.5980 1.8191 1.8191 2.0174 1.6867 1.1711 1.1711 0.7489 0.7489 0.8782 0.8782 0.9091 0.7003 0.7003 0.6777 0.6777 0.0530 0.5992 0.4890 0.4181 0.3837 0.1840 0.1664 0.1682 0.1721 0.1746 0.3606 0.3262 0.3262 0.3187 0.3187 0.3130 0.2265 0.2858 0.2808 0.2713 0.2513 0.2473 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35794387 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.79185655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82544021 PAW double counting = 61487.72205541 -59866.08605474 entropy T*S EENTRO = -0.00127313 eigenvalues EBANDS = -2575.73546923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97795789 eV energy without entropy = -416.97668476 energy(sigma->0) = -416.97753351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.1410932E-03 (-0.6522734E-07) number of electron 674.0000010 magnetization -0.0053744 augmentation part 200.2134856 magnetization -0.0032867 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.026443 electrons x Angstroem Tr[quadrupol] -14359.050958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.647469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58342E-03 rms(broyden)= 0.58246E-03 rms(prec ) = 0.71337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 12.0787 4.0853 4.0853 2.7991 2.0294 2.0294 1.4724 1.4724 1.3079 1.3079 1.2083 0.7513 0.7513 0.9250 0.7155 0.6678 0.6338 0.6338 0.0403 0.4338 0.4338 0.4295 0.4295 0.3831 0.1780 0.1750 0.1667 0.1681 0.3567 0.2176 0.3386 0.3170 0.3073 0.3003 0.2804 0.2736 0.2556 0.2511 0.2428 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29977243 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.78143335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82518037 PAW double counting = 61487.67714069 -59866.04060300 entropy T*S EENTRO = -0.00127252 eigenvalues EBANDS = -2575.68813986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97809898 eV energy without entropy = -416.97682646 energy(sigma->0) = -416.97767481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2727 total energy-change (2. order) :-0.6901022E-04 (-0.1649722E-07) number of electron 674.0000010 magnetization -0.0056106 augmentation part 200.2134802 magnetization -0.0038086 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.026648 electrons x Angstroem Tr[quadrupol] -14359.044462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.580729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37443E-03 rms(broyden)= 0.37295E-03 rms(prec ) = 0.41621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 12.1013 4.3302 4.3302 3.0649 2.0091 2.0091 1.4767 1.4767 1.4900 1.4900 1.0727 1.0148 0.7635 0.7635 0.7974 0.6792 0.6792 0.6346 0.0419 0.5503 0.4111 0.4111 0.4438 0.1667 0.1681 0.1749 0.1791 0.3913 0.2175 0.3567 0.3441 0.3441 0.3069 0.3069 0.3103 0.2805 0.2729 0.2561 0.2511 0.2427 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23303170 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.77063903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82506560 PAW double counting = 61487.70953522 -59866.07285873 entropy T*S EENTRO = -0.00127314 eigenvalues EBANDS = -2575.63228588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97816799 eV energy without entropy = -416.97689486 energy(sigma->0) = -416.97774361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.9446536E-04 (-0.7106053E-07) number of electron 674.0000010 magnetization -0.0030766 augmentation part 200.2134631 magnetization -0.0013680 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.027038 electrons x Angstroem Tr[quadrupol] -14359.037930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.523200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44116E-03 rms(broyden)= 0.43991E-03 rms(prec ) = 0.55126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 12.1512 4.4380 4.4380 3.3139 1.5613 1.5613 2.0855 1.8729 1.8729 1.4750 1.0455 1.0455 0.7811 0.7811 0.9366 0.6859 0.6859 0.6218 0.6218 0.0423 0.4178 0.4178 0.4399 0.4399 0.3929 0.1667 0.1682 0.1751 0.1791 0.3558 0.3460 0.2150 0.3221 0.3057 0.3057 0.2806 0.2744 0.2682 0.2545 0.2514 0.2426 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17550220 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.77860798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82500707 PAW double counting = 61487.72287172 -59866.08606600 entropy T*S EENTRO = -0.00127346 eigenvalues EBANDS = -2575.56695228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97826246 eV energy without entropy = -416.97698900 energy(sigma->0) = -416.97783797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) :-0.5453750E-04 (-0.5009494E-07) number of electron 674.0000010 magnetization -0.0027388 augmentation part 200.2134172 magnetization -0.0018057 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.027256 electrons x Angstroem Tr[quadrupol] -14359.031842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.454171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29866E-03 rms(broyden)= 0.29681E-03 rms(prec ) = 0.39300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 12.1787 4.4729 4.4729 3.7776 1.6021 1.6021 2.1414 1.9043 1.9043 1.3969 0.7794 0.7794 1.1056 1.0185 0.9693 0.7395 0.6767 0.6492 0.6492 0.0433 0.4380 0.4380 0.4311 0.4311 0.3930 0.1667 0.1682 0.1751 0.1787 0.3677 0.3350 0.3350 0.3248 0.2182 0.2998 0.2998 0.2697 0.2359 0.2535 0.2535 0.2513 0.2448 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10647310 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.80022896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82511522 PAW double counting = 61487.73177407 -59866.09497143 entropy T*S EENTRO = -0.00127377 eigenvalues EBANDS = -2575.47646149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97831699 eV energy without entropy = -416.97704323 energy(sigma->0) = -416.97789240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2693 total energy-change (2. order) :-0.2748408E-04 (-0.1689362E-07) number of electron 674.0000010 magnetization -0.0014860 augmentation part 200.2134116 magnetization -0.0007076 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.027423 electrons x Angstroem Tr[quadrupol] -14359.025984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.381285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18011E-03 rms(broyden)= 0.17702E-03 rms(prec ) = 0.20418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 12.1858 4.4678 4.4678 4.3605 1.6172 1.6172 2.2168 1.9638 1.9638 1.4135 1.4135 0.7487 0.7487 0.8921 0.8921 0.7637 0.7637 0.7340 0.6567 0.6567 0.0435 0.4889 0.4038 0.4038 0.4448 0.3926 0.3527 0.3527 0.3496 0.1667 0.1684 0.1749 0.1799 0.1896 0.3112 0.3041 0.2212 0.2808 0.2740 0.2614 0.2614 0.2513 0.2427 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03358662 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.79101715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82506542 PAW double counting = 61487.73440872 -59866.09760585 entropy T*S EENTRO = -0.00127488 eigenvalues EBANDS = -2575.41276361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97834448 eV energy without entropy = -416.97706959 energy(sigma->0) = -416.97791952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2861 total energy-change (2. order) :-0.2662981E-04 (-0.2216529E-07) number of electron 674.0000010 magnetization -0.0001339 augmentation part 200.2134056 magnetization 0.0003227 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.027599 electrons x Angstroem Tr[quadrupol] -14359.020363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.307775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10757E-03 rms(broyden)= 0.10232E-03 rms(prec ) = 0.11689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 11.9146 5.5646 4.7751 4.0890 2.2454 1.9286 1.9286 1.4821 1.4821 0.9422 0.9422 0.9594 0.9594 0.6703 0.6703 0.0372 0.6695 0.5931 0.5931 0.5583 0.4331 0.4331 0.3987 0.3785 0.3719 0.1680 0.1667 0.1806 0.1860 0.3174 0.3174 0.3147 0.2301 0.2418 0.2456 0.2576 0.2644 0.2880 0.2770 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96007634 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.78999020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82505843 PAW double counting = 61487.74134467 -59866.10467588 entropy T*S EENTRO = -0.00127499 eigenvalues EBANDS = -2575.34016575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97837111 eV energy without entropy = -416.97709612 energy(sigma->0) = -416.97794611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2702 total energy-change (2. order) :-0.1627109E-04 (-0.1533647E-07) number of electron 674.0000010 magnetization -0.0003825 augmentation part 200.2134050 magnetization -0.0002790 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.027749 electrons x Angstroem Tr[quadrupol] -14359.010903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.149286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85144E-04 rms(broyden)= 0.78411E-04 rms(prec ) = 0.10672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 11.9164 5.7465 4.8700 4.0563 2.3091 1.9538 1.9538 1.6405 1.4039 1.1154 0.9918 0.9918 0.9321 0.6584 0.6584 0.6703 0.6244 0.6244 0.0364 0.5476 0.5016 0.4226 0.4226 0.1680 0.1668 0.1811 0.1843 0.3784 0.3875 0.3567 0.2243 0.3162 0.3162 0.3136 0.2422 0.2451 0.2529 0.2643 0.2901 0.2795 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80158685 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.79208657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82505580 PAW double counting = 61487.74839616 -59866.11191403 entropy T*S EENTRO = -0.00127499 eigenvalues EBANDS = -2575.17940686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97838738 eV energy without entropy = -416.97711239 energy(sigma->0) = -416.97796238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2597 total energy-change (2. order) :-0.1160898E-04 (-0.1294238E-07) number of electron 674.0000010 magnetization -0.0011336 augmentation part 200.2134069 magnetization -0.0010003 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.027843 electrons x Angstroem Tr[quadrupol] -14359.001694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.987062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63915E-04 rms(broyden)= 0.54625E-04 rms(prec ) = 0.69334E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 11.9226 6.7937 4.4871 4.2569 2.5397 1.9983 1.9983 1.8841 1.3395 1.3395 1.0109 1.0109 0.9167 0.6436 0.6436 0.6554 0.6554 0.6618 0.0365 0.5499 0.5499 0.4196 0.4196 0.4377 0.3824 0.3684 0.1679 0.1668 0.1795 0.1818 0.2176 0.3346 0.3202 0.3202 0.2409 0.2461 0.2548 0.2548 0.2650 0.2755 0.2938 0.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63936299 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.78509931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82500625 PAW double counting = 61487.73853381 -59866.10204653 entropy T*S EENTRO = -0.00127527 eigenvalues EBANDS = -2575.02413720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97839899 eV energy without entropy = -416.97712372 energy(sigma->0) = -416.97797390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2828 total energy-change (2. order) :-0.1295372E-04 (-0.2311396E-07) number of electron 674.0000010 magnetization -0.0012545 augmentation part 200.2134164 magnetization -0.0009771 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.027903 electrons x Angstroem Tr[quadrupol] -14358.979738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.572908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71206E-04 rms(broyden)= 0.62999E-04 rms(prec ) = 0.68124E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 11.9380 6.9452 4.3716 4.3716 2.5673 2.0152 2.0152 1.8938 1.4277 1.4277 0.9714 0.9714 0.8995 0.6888 0.6888 0.6907 0.6907 0.6630 0.0367 0.5506 0.5331 0.5331 0.4243 0.4243 0.4125 0.3805 0.3687 0.1676 0.1667 0.1803 0.1863 0.2041 0.3273 0.3109 0.3109 0.3029 0.2630 0.2630 0.2428 0.2428 0.2496 0.2732 0.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22520828 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.77528015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82493711 PAW double counting = 61487.72870483 -59866.09222499 entropy T*S EENTRO = -0.00127511 eigenvalues EBANDS = -2574.61973818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97841194 eV energy without entropy = -416.97713683 energy(sigma->0) = -416.97798690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2305 total energy-change (2. order) :-0.3608817E-05 (-0.6170676E-08) number of electron 674.0000010 magnetization -0.0012545 augmentation part 200.2134164 magnetization -0.0009771 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.027906 electrons x Angstroem Tr[quadrupol] -14358.966869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.323196 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97549647 Ewald energy TEWEN = 353852.78062296 -Hartree energ DENC = -403727.77194739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82491543 PAW double counting = 61487.72727275 -59866.09074870 entropy T*S EENTRO = -0.00127514 eigenvalues EBANDS = -2574.37338524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97841555 eV energy without entropy = -416.97714041 energy(sigma->0) = -416.97799050 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9215 2 -73.9138 3 -73.9149 4 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0.00000 408 5.2682 0.00000 409 5.3011 0.00000 410 5.3237 0.00000 411 5.3526 0.00000 412 5.3592 0.00000 413 5.5791 0.00000 414 5.6061 0.00000 415 5.7502 0.00000 416 5.7630 0.00000 417 5.7864 0.00000 418 5.8457 0.00000 419 5.8632 0.00000 420 5.8892 0.00000 421 6.0531 0.00000 422 6.1426 0.00000 423 6.2678 0.00000 424 6.2821 0.00000 425 6.3407 0.00000 426 6.3614 0.00000 427 6.3946 0.00000 428 6.4337 0.00000 429 6.4811 0.00000 430 6.5431 0.00000 431 6.7604 0.00000 432 6.8327 0.00000 433 6.8366 0.00000 434 6.8604 0.00000 435 6.8866 0.00000 436 6.9575 0.00000 437 7.0553 0.00000 438 7.0774 0.00000 439 7.1174 0.00000 440 7.1308 0.00000 441 7.2375 0.00000 442 7.2818 0.00000 443 7.3261 0.00000 444 7.3708 0.00000 445 7.4078 0.00000 446 7.4308 0.00000 447 7.4727 0.00000 448 7.5041 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.4913 1.00000 2 -21.0164 1.00000 3 -20.8407 1.00000 4 -20.4314 1.00000 5 -12.2800 1.00000 6 -9.7308 1.00000 7 -9.6201 1.00000 8 -8.9455 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| 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) -37.72205 E6 (eV) : -19.9452 E8 (eV) : -17.7768 % 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 389311.96628388754.15407************ -342.54223 -214.64405 -48.54351 Hartree399551.98802399130.33557************ -249.98199 -174.80315 11.60286 E(xc) -2991.09375 -2991.49394 -3009.51431 -0.37280 -0.22071 -0.29951 Local ************************807016.29503 574.79038 385.09755 26.98294 n-local 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-.161E+02 -.514E-04 -.425E-04 0.259E-03 ----------------------------------------------------------------------------------------------- -.749E+02 -.411E+02 0.169E+02 0.114E-12 0.199E-12 0.114E-11 0.749E+02 0.411E+02 -.168E+02 -.863E-06 -.959E-04 -.630E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00197 6.36541 0.01849 0.001528 -0.001235 -0.007048 9.61871 8.76654 0.01622 0.001553 -0.000890 -0.005043 8.23240 6.36653 0.01740 0.001789 -0.000979 -0.006991 6.84478 8.76670 0.02576 0.002015 -0.001053 -0.004064 12.38730 3.96439 0.01994 0.000920 -0.000037 -0.004320 11.00378 1.56243 0.03032 0.000800 0.000431 -0.004117 9.61789 3.96425 0.02076 0.001593 -0.000123 -0.005389 2.68871 1.56505 0.01909 0.002256 -0.001174 -0.007478 15.16068 8.76622 0.03154 0.002223 -0.000552 -0.002509 13.77260 6.36716 0.01630 0.002911 -0.000767 -0.003386 12.38761 8.76594 0.02362 0.001755 -0.000274 -0.003383 5.45952 6.36628 0.01520 0.002238 0.000094 -0.005719 8.23119 1.56274 0.02587 0.001928 0.000103 -0.005371 6.84689 3.96377 0.01880 0.002187 -0.000100 -0.009045 5.45993 1.56283 0.02324 0.000530 -0.000589 -0.010141 4.07346 3.96412 0.01365 0.001327 -0.001165 -0.009219 12.38784 7.16065 2.31585 0.001552 -0.000287 -0.006772 11.00276 4.75742 2.31585 0.000553 -0.001423 -0.005630 9.61791 7.16389 2.31213 -0.000234 -0.000694 -0.006970 13.77441 4.75996 2.30635 0.000024 -0.001266 -0.007406 11.00307 9.56103 2.32212 0.000197 0.000432 -0.007307 4.07553 2.36074 2.31494 -0.003530 -0.001434 -0.012755 8.23367 9.56493 2.31366 -0.001264 -0.000869 -0.007158 12.39222 2.35734 2.32043 -0.003119 -0.000431 -0.008614 8.23083 4.76057 2.31112 -0.002666 0.000040 -0.004222 6.84355 7.16060 2.31401 0.000161 -0.000716 -0.003106 5.45833 4.75946 2.30508 -0.002520 -0.000624 -0.010660 15.16083 7.15874 2.31700 0.001542 -0.000026 -0.001905 9.61883 2.35612 2.32119 0.000754 0.001180 -0.003974 13.77373 9.56030 2.32575 0.001508 0.000101 -0.005589 6.84520 2.35871 2.31842 -0.000343 -0.000768 -0.011093 16.54724 9.55407 2.33418 0.000110 -0.001384 -0.005236 5.45979 3.15125 4.56653 -0.004381 -0.003198 -0.015259 4.06882 5.55260 4.55415 -0.000033 -0.001239 -0.000798 2.68180 3.15185 4.56978 -0.007282 -0.000644 -0.012880 12.38328 5.55067 4.56560 -0.001882 0.001036 -0.007101 6.84650 0.75622 4.58366 0.000308 0.000735 -0.009742 11.00211 7.95605 4.57758 -0.001684 -0.003532 -0.007912 4.07208 0.75717 4.57862 -0.001530 -0.003058 -0.010311 13.77325 7.96107 4.57584 -0.000950 -0.000881 -0.005087 9.61933 5.55233 4.56534 -0.011048 0.001307 0.011024 8.23898 3.15149 4.56964 0.001794 0.003003 -0.001380 6.84326 5.55459 4.55798 -0.000155 0.004560 0.010588 11.00205 3.14811 4.57877 -0.009180 0.005280 0.004255 8.23073 7.96722 4.56241 -0.000023 -0.019448 0.015168 1.29877 0.75355 4.58334 -0.003392 -0.001441 -0.009534 5.45870 7.94744 4.59288 -0.000472 -0.006326 0.003401 9.61791 0.75199 4.58842 -0.000314 -0.001236 -0.006937 6.84778 3.93450 6.83960 0.000509 -0.003978 -0.014240 5.45616 1.54314 6.88004 0.000649 0.000170 -0.012694 4.05315 3.93388 6.83441 0.000717 -0.008941 -0.014311 8.23038 1.54772 6.88688 -0.001286 0.001551 -0.009270 5.45199 6.34229 6.85850 -0.001098 -0.011939 0.017070 15.15259 8.75333 6.88932 -0.002356 -0.001889 -0.008105 13.75133 6.35706 6.83976 -0.002613 -0.004486 -0.005851 12.38300 8.75500 6.88250 -0.001173 -0.002245 -0.010035 2.67901 1.54324 6.87964 -0.002676 -0.001729 -0.013808 12.37654 3.94858 6.87306 -0.006056 -0.002273 -0.009886 10.99729 1.54911 6.88695 -0.006293 0.005740 -0.010609 9.61691 3.94902 6.88305 -0.013085 0.010395 0.021519 9.61509 8.75465 6.87584 -0.007862 -0.010706 -0.011385 8.24319 6.36307 6.83338 -0.002489 -0.015696 0.018473 6.84571 8.75367 6.88111 0.002267 -0.014115 -0.010968 10.99931 6.35225 6.87417 -0.010015 -0.004181 -0.000080 8.38372 3.50521 9.67399 0.253308 -1.057917 -0.380666 8.28886 5.36804 8.88833 0.274242 0.016617 0.492462 5.53726 4.89853 9.61190 -0.025465 0.102780 0.023701 4.69024 6.19831 9.60425 -0.089416 0.074111 0.136633 7.59666 5.25247 9.61685 -0.658718 0.485409 0.299527 4.73462 5.30672 9.21569 0.001052 0.054793 0.006012 8.50846 3.28383 10.62809 -0.008043 0.145580 0.093468 6.41122 4.38830 11.54124 0.064041 -0.055033 0.006114 7.79776 4.64787 11.19434 0.261798 0.339542 -0.358947 ----------------------------------------------------------------------------------- total drift: -0.000260 0.000005 -0.003059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7004653812 eV energy without entropy= -454.6991902386 energy(sigma->0) = -454.70004033 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 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 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.199 7.839 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 7.838 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.374 0.215 7.215 7.804 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.791 52 0.376 0.215 7.202 7.793 53 0.361 0.215 7.204 7.781 54 0.374 0.212 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.218 7.207 7.801 61 0.376 0.215 7.202 7.793 62 0.381 0.224 7.213 7.818 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.202 7.793 65 1.155 0.673 0.373 2.201 66 1.113 0.645 0.323 2.080 67 1.153 0.643 0.349 2.145 68 1.179 0.629 0.353 2.161 69 0.150 0.634 0.000 0.784 70 0.147 0.639 0.000 0.787 71 0.151 0.631 0.000 0.783 72 0.154 0.626 0.000 0.780 73 0.523 0.672 0.097 1.292 -------------------------------------------------- tot 29.41 21.40 462.34 513.15 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): 5934.840 User time (sec): 4810.880 System time (sec): 1123.960 Elapsed time (sec): 5938.850 Maximum memory used (kb): 220208. Average memory used (kb): N/A Minor page faults: 185070 Major page faults: 0 Voluntary context switches: 3770