vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.01 20:17:28 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 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 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 42 2.77 18 2.77 31 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 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 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 49 2.77 37 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 49 2.77 25 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 62 2.78 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 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 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.16 61 2.75 64 2.76 63 2.76 41 2.76 45 2.76 43 2.78 60 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.413 0.327- 69 1.02 66 1.65 73 2.05 66 0.462 0.567 0.302- 69 1.03 65 1.65 62 2.16 60 2.77 67 0.246 0.509 0.331- 70 0.98 68 1.56 68 0.101 0.645 0.330- 70 0.97 67 1.56 69 0.445 0.509 0.325- 65 1.02 66 1.03 70 0.151 0.551 0.318- 68 0.97 67 0.98 71 0.597 0.339 0.376- 72 0.347 0.459 0.398- 73 0.473 0.467 0.394- 65 2.05 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660863410 0.662973450 0.000632000 0.411075300 0.913015140 0.000556110 0.410993030 0.663078080 0.000586230 0.160826670 0.913050450 0.000867820 0.910862480 0.412891700 0.000675030 0.911148650 0.162710070 0.001047510 0.661066960 0.412865040 0.000700230 0.160991440 0.163036890 0.000694510 0.910929810 0.912993720 0.001062290 0.910655730 0.663143780 0.000552530 0.660844350 0.912954420 0.000802190 0.160886810 0.663051690 0.000509770 0.661049420 0.162738520 0.000887900 0.411145920 0.412812030 0.000632390 0.411085280 0.162776980 0.000825720 0.160975210 0.412860950 0.000476200 0.744459800 0.745798470 0.079724470 0.744742430 0.495487810 0.079666000 0.494496240 0.746120760 0.079565730 0.994525560 0.495762800 0.079391320 0.494586020 0.995792110 0.079933770 0.244714750 0.245954690 0.079730400 0.244523910 0.996288010 0.079605470 0.994957670 0.245598960 0.079890220 0.494528990 0.495783910 0.079490230 0.244363120 0.745796750 0.079594130 0.244467610 0.495682760 0.079321370 0.994619500 0.745603190 0.079724650 0.744870050 0.245396710 0.079874280 0.744484460 0.995718170 0.080049580 0.494602510 0.245677710 0.079815670 0.994918180 0.995138180 0.080326770 0.328327010 0.328216630 0.157204020 0.077804420 0.578343330 0.156728570 0.077850720 0.328307760 0.157343650 0.827922300 0.578131190 0.157161540 0.578143520 0.078743250 0.157793660 0.578021840 0.828713090 0.157569930 0.327856830 0.078961600 0.157619560 0.827731020 0.829191590 0.157503210 0.578622290 0.578358740 0.156983280 0.579000630 0.328195720 0.157196690 0.327994780 0.578589820 0.156727150 0.828721930 0.327748250 0.157500320 0.327280570 0.830237970 0.156888020 0.077912380 0.078590420 0.157774720 0.078397040 0.827966710 0.157980630 0.828336120 0.078361060 0.157938690 0.412367970 0.409935060 0.235090080 0.411749610 0.160726120 0.236865080 0.160567640 0.409984390 0.235305730 0.661776930 0.161233910 0.237006670 0.161284550 0.661053640 0.235766090 0.910903380 0.911714170 0.237145190 0.909310740 0.662209110 0.235459300 0.661019880 0.911877410 0.236930960 0.161271710 0.160848750 0.236846580 0.910832520 0.411329300 0.236602180 0.911374540 0.161297360 0.237078960 0.662453620 0.411087720 0.236318830 0.411317330 0.912016570 0.236686860 0.411807570 0.663774840 0.234540650 0.161519130 0.911921070 0.236861870 0.661357520 0.661696850 0.236591060 0.533360000 0.412644160 0.326795770 0.462279580 0.567054060 0.301686060 0.245539170 0.509039690 0.330545350 0.100887280 0.644907870 0.330174850 0.445353320 0.508575940 0.325471660 0.151293010 0.550947190 0.317535280 0.597218170 0.339371910 0.375680110 0.346939560 0.458937950 0.397899480 0.473194730 0.466923350 0.393770640 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66086341 0.66297345 0.00063200 0.41107530 0.91301514 0.00055611 0.41099303 0.66307808 0.00058623 0.16082667 0.91305045 0.00086782 0.91086248 0.41289170 0.00067503 0.91114865 0.16271007 0.00104751 0.66106696 0.41286504 0.00070023 0.16099144 0.16303689 0.00069451 0.91092981 0.91299372 0.00106229 0.91065573 0.66314378 0.00055253 0.66084435 0.91295442 0.00080219 0.16088681 0.66305169 0.00050977 0.66104942 0.16273852 0.00088790 0.41114592 0.41281203 0.00063239 0.41108528 0.16277698 0.00082572 0.16097521 0.41286095 0.00047620 0.74445980 0.74579847 0.07972447 0.74474243 0.49548781 0.07966600 0.49449624 0.74612076 0.07956573 0.99452556 0.49576280 0.07939132 0.49458602 0.99579211 0.07993377 0.24471475 0.24595469 0.07973040 0.24452391 0.99628801 0.07960547 0.99495767 0.24559896 0.07989022 0.49452899 0.49578391 0.07949023 0.24436312 0.74579675 0.07959413 0.24446761 0.49568276 0.07932137 0.99461950 0.74560319 0.07972465 0.74487005 0.24539671 0.07987428 0.74448446 0.99571817 0.08004958 0.49460251 0.24567771 0.07981567 0.99491818 0.99513818 0.08032677 0.32832701 0.32821663 0.15720402 0.07780442 0.57834333 0.15672857 0.07785072 0.32830776 0.15734365 0.82792230 0.57813119 0.15716154 0.57814352 0.07874325 0.15779366 0.57802184 0.82871309 0.15756993 0.32785683 0.07896160 0.15761956 0.82773102 0.82919159 0.15750321 0.57862229 0.57835874 0.15698328 0.57900063 0.32819572 0.15719669 0.32799478 0.57858982 0.15672715 0.82872193 0.32774825 0.15750032 0.32728057 0.83023797 0.15688802 0.07791238 0.07859042 0.15777472 0.07839704 0.82796671 0.15798063 0.82833612 0.07836106 0.15793869 0.41236797 0.40993506 0.23509008 0.41174961 0.16072612 0.23686508 0.16056764 0.40998439 0.23530573 0.66177693 0.16123391 0.23700667 0.16128455 0.66105364 0.23576609 0.91090338 0.91171417 0.23714519 0.90931074 0.66220911 0.23545930 0.66101988 0.91187741 0.23693096 0.16127171 0.16084875 0.23684658 0.91083252 0.41132930 0.23660218 0.91137454 0.16129736 0.23707896 0.66245362 0.41108772 0.23631883 0.41131733 0.91201657 0.23668686 0.41180757 0.66377484 0.23454065 0.16151913 0.91192107 0.23686187 0.66135752 0.66169685 0.23659106 0.53336000 0.41264416 0.32679577 0.46227958 0.56705406 0.30168606 0.24553917 0.50903969 0.33054535 0.10088728 0.64490787 0.33017485 0.44535332 0.50857594 0.32547166 0.15129301 0.55094719 0.31753528 0.59721817 0.33937191 0.37568011 0.34693956 0.45893795 0.39789948 0.47319473 0.46692335 0.39377064 position of ions in cartesian coordinates (Angst): 11.00208546 6.36556369 0.01836112 9.61880331 8.76634806 0.01615634 8.23237781 6.36656829 0.01703140 6.84451777 8.76668709 0.02521226 12.38748443 3.96439467 0.01961125 11.00378803 1.56226665 0.03043269 9.61787895 3.96413869 0.02034337 2.68868254 1.56540463 0.02017719 15.16052102 8.76614240 0.03086209 13.77245189 6.36719912 0.01605233 12.38763094 8.76576506 0.02330555 5.45932913 6.36631491 0.01481005 8.23112084 1.56253982 0.02579564 6.84673577 3.96362972 0.01837245 5.46000688 1.56290909 0.02398916 4.07338957 3.96409942 0.01383476 12.38804648 7.16081113 2.31618815 11.00359555 4.75744422 2.31448946 9.61851234 7.16390561 2.31157637 13.77444027 4.76008455 2.30650934 11.00354815 9.56113415 2.32226882 4.07656502 2.36154290 2.31636043 8.23388380 9.56589555 2.31273092 12.39246051 2.35812734 2.32100359 8.23114584 4.76028724 2.30938292 6.84351558 7.16079461 2.31240146 5.45817986 4.75931604 2.30447713 15.16045927 7.15893614 2.31619338 9.61864317 2.35618543 2.32054050 13.77373703 9.56042421 2.32563338 6.84550995 2.35888347 2.31883773 16.54705523 9.55485542 2.33368642 5.45958058 3.15138391 4.56715597 4.06862658 5.55298451 4.55334300 2.68308044 3.15225889 4.57121255 12.38393174 5.55094764 4.56592182 6.84632800 0.75605618 4.58428643 11.00239861 7.95691887 4.57778653 4.07263516 0.75815267 4.57922841 13.77355160 7.96151320 4.57584816 9.62122913 5.55313247 4.56074294 8.23865777 3.15118314 4.56694301 6.84382823 5.55535119 4.55330174 11.00481207 3.14688674 4.57576420 8.23090858 7.97156006 4.55797540 1.29946868 0.75458878 4.58373618 5.45897141 7.94975247 4.58971836 9.61806943 0.75238657 4.58849990 6.84433618 3.93600638 6.82993388 5.45600340 1.54321769 6.88150191 4.05292482 3.93648003 6.83619903 8.23084594 1.54809325 6.88561544 5.45266274 6.34713056 6.84957360 15.15313488 8.75385675 6.88963978 13.75235883 6.35822485 6.84066061 12.38360667 8.75542411 6.88341588 2.67966002 1.54439512 6.88096444 12.37849118 3.94939323 6.87386403 10.99846116 1.54870247 6.88771564 9.62340023 3.94707369 6.86563203 9.61595115 8.75676026 6.87632419 8.24527099 6.37325826 6.81397161 6.84593435 8.75584331 6.88140865 11.00048684 6.35330636 6.87354096 8.20078035 3.96201791 9.49420537 8.26868234 5.44459018 8.76470773 5.54410360 4.88756309 9.60313971 4.69354106 6.19210636 9.59237579 7.75685212 4.88311038 9.45573678 4.73151804 5.28993948 9.22516580 8.50258844 3.25849173 10.91441336 6.39058303 4.40650941 11.55993965 7.83462801 4.48318152 11.43998689 -------------------------------------------------------------------------------------------------------- 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 4618 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4228205E+04 (-0.2538667E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14407.542241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006174 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848163 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403938.74461066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02412205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00324479 eigenvalues EBANDS = 2472.22512153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.20458362 eV energy without entropy = 4228.20133882 energy(sigma->0) = 4228.20350202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4332217E+04 (-0.3930446E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14407.542241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006174 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848163 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403938.74461066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02412205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00595912 eigenvalues EBANDS = -1859.99452204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.01234561 eV energy without entropy = -104.01830474 energy(sigma->0) = -104.01433199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3222241E+03 (-0.3018709E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14407.542241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006174 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848163 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403938.74461066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02412205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00818640 eigenvalues EBANDS = -2182.22085647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.23645277 eV energy without entropy = -426.24463917 energy(sigma->0) = -426.23918157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8548787E+01 (-0.8434900E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14407.542241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006174 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848163 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403938.74461066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02412205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01144954 eigenvalues EBANDS = -2190.77290648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78523964 eV energy without entropy = -434.79668919 energy(sigma->0) = -434.78905616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.3047317E+00 (-0.3039044E+00) number of electron 674.0000009 magnetization 69.8685145 augmentation part 188.3013955 magnetization 53.6618992 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14407.542241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99506E+01 rms(broyden)= 0.99502E+01 rms(prec ) = 0.10027E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848163 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403938.74461066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02412205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01118957 eigenvalues EBANDS = -2191.07737824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08997137 eV energy without entropy = -435.10116094 energy(sigma->0) = -435.09370123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4683292E+02 (-0.1103021E+02) number of electron 674.0000010 magnetization 67.2564229 augmentation part 199.5364972 magnetization 50.5274840 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.876147 electrons x Angstroem Tr[quadrupol] -14394.054225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022457 eV added-field ion interaction 7.465250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73430E+01 rms(broyden)= 0.73425E+01 rms(prec ) = 0.79252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 0.8814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09510003 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403093.98258752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.85265969 PAW double counting = 52061.34127984 -50353.31135514 entropy T*S EENTRO = 0.00340550 eigenvalues EBANDS = -2911.44185321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.25705023 eV energy without entropy = -388.26045574 energy(sigma->0) = -388.25818540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11418 total energy-change (2. order) :-0.4364824E+03 (-0.4690264E+02) number of electron 674.0000009 magnetization 65.8172736 augmentation part 181.2516817 magnetization 45.8985470 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.697786 electrons x Angstroem Tr[quadrupol] -14412.251762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.312399 eV added-field ion interaction -117.019842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15882E+02 rms(broyden)= 0.15881E+02 rms(prec ) = 0.21102E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5731 1.0231 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1235.32006657 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403898.34031994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87075962 PAW double counting = 55785.41847004 -54108.63662160 entropy T*S EENTRO = -0.00375567 eigenvalues EBANDS = -2378.55439878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -824.73949919 eV energy without entropy = -824.73574352 energy(sigma->0) = -824.73824730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9888 total energy-change (2. order) : 0.3303789E+03 (-0.9917193E+01) number of electron 674.0000010 magnetization 62.8724256 augmentation part 195.2684993 magnetization 51.4059659 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.112968 electrons x Angstroem Tr[quadrupol] -14411.246165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036238 eV added-field ion interaction 29.407174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90740E+01 rms(broyden)= 0.90737E+01 rms(prec ) = 0.10125E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6099 1.3521 0.3176 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.02324301 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403731.63329380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.55871416 PAW double counting = 57732.60428220 -56079.29927481 entropy T*S EENTRO = -0.00276808 eigenvalues EBANDS = -2338.79784442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.36064116 eV energy without entropy = -494.35787307 energy(sigma->0) = -494.35971846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.4728758E+02 (-0.6697826E+01) number of electron 674.0000009 magnetization 60.4288880 augmentation part 198.6072172 magnetization 48.4506762 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.536105 electrons x Angstroem Tr[quadrupol] -14391.877719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069031 eV added-field ion interaction -49.753743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69481E+01 rms(broyden)= 0.69478E+01 rms(prec ) = 0.97378E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 1.6757 0.6482 0.3536 0.1170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.82953305 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403129.66950295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.65124374 PAW double counting = 60541.92843549 -58918.96994701 entropy T*S EENTRO = 0.00024555 eigenvalues EBANDS = -2789.02937328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.07306484 eV energy without entropy = -447.07331040 energy(sigma->0) = -447.07314670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) : 0.7659380E+02 (-0.3727503E+01) number of electron 674.0000010 magnetization 58.3751818 augmentation part 199.5354966 magnetization 42.2229724 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.690001 electrons x Angstroem Tr[quadrupol] -14423.392643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.083556 eV added-field ion interaction -54.738362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23160E+01 rms(broyden)= 0.23158E+01 rms(prec ) = 0.25642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7021 1.8415 0.6124 0.6124 0.3264 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.83038892 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403842.65944562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.89145262 PAW double counting = 60847.02882931 -59219.05519676 entropy T*S EENTRO = -0.03298217 eigenvalues EBANDS = -2002.66860706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.47926018 eV energy without entropy = -370.44627801 energy(sigma->0) = -370.46826612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) :-0.8920520E+00 (-0.1561885E+01) number of electron 674.0000010 magnetization 56.9618252 augmentation part 201.1005736 magnetization 41.3920975 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.742722 electrons x Angstroem Tr[quadrupol] -14417.193413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016138 eV added-field ion interaction -28.488432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26316E+01 rms(broyden)= 0.26311E+01 rms(prec ) = 0.28700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6826 2.0551 0.6322 0.4980 0.4980 0.1180 0.2942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.14773731 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403652.20775081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47714375 PAW double counting = 61546.63700316 -59925.07547928 entropy T*S EENTRO = -0.00597979 eigenvalues EBANDS = -2212.53028710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.37131218 eV energy without entropy = -371.36533239 energy(sigma->0) = -371.36931892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) :-0.1569921E+00 (-0.4379629E+00) number of electron 674.0000010 magnetization 55.4163292 augmentation part 201.2066559 magnetization 37.5276590 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.117457 electrons x Angstroem Tr[quadrupol] -14417.011941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -5.556626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22045E+01 rms(broyden)= 0.22044E+01 rms(prec ) = 0.27925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 2.1587 0.6746 0.5467 0.5467 0.1179 0.2820 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.09527732 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403639.92458835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42662680 PAW double counting = 61977.39436234 -60359.14571480 entropy T*S EENTRO = 0.00210738 eigenvalues EBANDS = -2244.56267556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.52830430 eV energy without entropy = -371.53041169 energy(sigma->0) = -371.52900677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.3501488E+01 (-0.2938515E+00) number of electron 674.0000010 magnetization 53.8056555 augmentation part 200.8734544 magnetization 38.0952807 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.010139 electrons x Angstroem Tr[quadrupol] -14413.777181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.419166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14791E+01 rms(broyden)= 0.14790E+01 rms(prec ) = 0.15801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 2.1119 0.6960 0.6960 0.5808 0.5808 0.1179 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07147041 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403592.88473518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.30331183 PAW double counting = 62380.05632883 -60765.07735066 entropy T*S EENTRO = -0.00720975 eigenvalues EBANDS = -2293.67790821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.02979216 eV energy without entropy = -375.02258241 energy(sigma->0) = -375.02738891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) :-0.4732577E+01 (-0.1799683E+00) number of electron 674.0000010 magnetization 52.6902835 augmentation part 200.6645990 magnetization 36.9749175 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.011686 electrons x Angstroem Tr[quadrupol] -14410.297907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.378519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15171E+01 rms(broyden)= 0.15171E+01 rms(prec ) = 0.17537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6483 1.9905 0.9092 0.9092 0.5434 0.5434 0.1179 0.2852 0.2852 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03082267 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403540.00307741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35332088 PAW double counting = 62336.54476982 -60719.81514904 entropy T*S EENTRO = -0.00297780 eigenvalues EBANDS = -2350.05637841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.76236871 eV energy without entropy = -379.75939091 energy(sigma->0) = -379.76137611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.1776431E+01 (-0.8860758E-01) number of electron 674.0000010 magnetization 50.5571962 augmentation part 200.5784145 magnetization 34.4692780 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.003324 electrons x Angstroem Tr[quadrupol] -14409.602480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.077919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12466E+01 rms(broyden)= 0.12465E+01 rms(prec ) = 0.15037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6661 1.8857 1.1828 1.1828 0.5063 0.5063 0.1179 0.3823 0.3423 0.3423 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57438775 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403527.73311091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.24634062 PAW double counting = 62166.89854906 -60547.34811941 entropy T*S EENTRO = -0.00404187 eigenvalues EBANDS = -2365.35910579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.53879997 eV energy without entropy = -381.53475810 energy(sigma->0) = -381.53745268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.6446188E+01 (-0.1935251E+00) number of electron 674.0000010 magnetization 47.5180129 augmentation part 200.3673701 magnetization 32.1121797 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.093781 electrons x Angstroem Tr[quadrupol] -14408.797610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 4.716350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12421E+01 rms(broyden)= 0.12420E+01 rms(prec ) = 0.14646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.7283 1.7283 1.3935 0.5483 0.5483 0.6202 0.1179 0.3312 0.2926 0.2926 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36839991 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403518.90665393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95557322 PAW double counting = 62121.27944606 -60499.93888476 entropy T*S EENTRO = -0.00663139 eigenvalues EBANDS = -2382.92253759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.98498789 eV energy without entropy = -387.97835650 energy(sigma->0) = -387.98277743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.4691918E+01 (-0.2020550E+00) number of electron 674.0000010 magnetization 46.0283309 augmentation part 200.1848798 magnetization 31.4001536 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.299222 electrons x Angstroem Tr[quadrupol] -14408.206035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002619 eV added-field ion interaction 19.512090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82871E+00 rms(broyden)= 0.82869E+00 rms(prec ) = 0.92321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 1.9790 1.9790 1.1100 0.7685 0.5703 0.5703 0.1179 0.3873 0.3046 0.3046 0.2916 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.16177782 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403505.11822330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.45475669 PAW double counting = 62154.30727068 -60532.29828953 entropy T*S EENTRO = -0.00479542 eigenvalues EBANDS = -2413.36570295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.67690543 eV energy without entropy = -392.67211001 energy(sigma->0) = -392.67530696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) :-0.2190361E+01 (-0.3596136E-01) number of electron 674.0000010 magnetization 44.8486334 augmentation part 200.2020993 magnetization 30.6987837 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.380229 electrons x Angstroem Tr[quadrupol] -14407.785574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004230 eV added-field ion interaction 27.063405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75790E+00 rms(broyden)= 0.75789E+00 rms(prec ) = 0.83811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.0348 2.0348 0.9100 0.9100 0.5985 0.5985 0.4218 0.4218 0.1179 0.3139 0.3139 0.2466 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.71148253 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403485.80464681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.67736991 PAW double counting = 62151.32708444 -60529.45464246 entropy T*S EENTRO = -0.00802828 eigenvalues EBANDS = -2440.50218637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.86726646 eV energy without entropy = -394.85923818 energy(sigma->0) = -394.86459037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.1264292E+01 (-0.1623644E-01) number of electron 674.0000010 magnetization 41.6872294 augmentation part 200.2556318 magnetization 27.9787950 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.424773 electrons x Angstroem Tr[quadrupol] -14407.101852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005279 eV added-field ion interaction 28.966552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74024E+00 rms(broyden)= 0.74023E+00 rms(prec ) = 0.82482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7461 2.4567 1.8954 1.0253 1.0253 0.7125 0.7125 0.5567 0.5567 0.1179 0.3218 0.3010 0.3010 0.2612 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.61358079 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403469.52198841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.72073398 PAW double counting = 62133.06163315 -60511.26053624 entropy T*S EENTRO = -0.01221823 eigenvalues EBANDS = -2458.91906361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.13155799 eV energy without entropy = -396.11933977 energy(sigma->0) = -396.12748525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12082 total energy-change (2. order) :-0.2915803E+01 (-0.7794479E-01) number of electron 674.0000010 magnetization 38.7654018 augmentation part 200.3291339 magnetization 26.3172950 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.518440 electrons x Angstroem Tr[quadrupol] -14405.911883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007863 eV added-field ion interaction 30.713483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72517E+00 rms(broyden)= 0.72516E+00 rms(prec ) = 0.79587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7568 2.7342 1.8807 1.2405 1.2405 0.6870 0.6870 0.5565 0.5565 0.1179 0.3516 0.2933 0.2933 0.2832 0.2015 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.35792667 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403443.83402708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.73592506 PAW double counting = 62068.30482670 -60446.17716711 entropy T*S EENTRO = -0.00948392 eigenvalues EBANDS = -2487.61166173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.04736084 eV energy without entropy = -399.03787692 energy(sigma->0) = -399.04419953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.2340691E+01 (-0.5516365E-01) number of electron 674.0000010 magnetization 33.3784503 augmentation part 200.3422635 magnetization 21.8678154 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.574550 electrons x Angstroem Tr[quadrupol] -14405.330316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009657 eV added-field ion interaction 34.037555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59752E+00 rms(broyden)= 0.59751E+00 rms(prec ) = 0.64505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8357 3.4351 2.0628 1.5226 1.5226 0.7219 0.7219 0.5670 0.5670 0.5218 0.1179 0.3337 0.3090 0.3090 0.2563 0.2032 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.68020493 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403428.10573539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.03529917 PAW double counting = 62006.26156660 -60383.67534595 entropy T*S EENTRO = -0.01144950 eigenvalues EBANDS = -2507.75889251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.38805209 eV energy without entropy = -401.37660259 energy(sigma->0) = -401.38423559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13102 total energy-change (2. order) :-0.4626673E+01 (-0.1447942E+00) number of electron 674.0000010 magnetization 28.0859625 augmentation part 200.2069556 magnetization 18.3623705 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.628247 electrons x Angstroem Tr[quadrupol] -14404.994511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011547 eV added-field ion interaction 31.595333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47097E+00 rms(broyden)= 0.47095E+00 rms(prec ) = 0.48229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9021 4.5658 2.1991 1.6096 1.6096 0.7678 0.7678 0.5682 0.5682 0.4854 0.4854 0.1179 0.3060 0.3060 0.3201 0.2584 0.2020 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.23609317 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403421.83838109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.44934051 PAW double counting = 61868.37445975 -60244.57790577 entropy T*S EENTRO = -0.01527081 eigenvalues EBANDS = -2513.82936162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.01472529 eV energy without entropy = -405.99945448 energy(sigma->0) = -406.00963502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12822 total energy-change (2. order) :-0.3917386E+01 (-0.1160598E+00) number of electron 674.0000010 magnetization 25.0213712 augmentation part 200.0548266 magnetization 17.3441938 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.604318 electrons x Angstroem Tr[quadrupol] -14404.752024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010684 eV added-field ion interaction 19.573577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44502E+00 rms(broyden)= 0.44501E+00 rms(prec ) = 0.45332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 4.9879 2.2839 1.6479 1.6479 0.7974 0.7974 0.5667 0.5667 0.5366 0.5366 0.1179 0.3201 0.3045 0.3045 0.2674 0.2408 0.2023 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.21520000 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403422.07918423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23378545 PAW double counting = 61748.06037039 -60123.46681771 entropy T*S EENTRO = -0.02363742 eigenvalues EBANDS = -2503.05812858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93211153 eV energy without entropy = -409.90847411 energy(sigma->0) = -409.92423239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11690 total energy-change (2. order) :-0.1715279E+01 (-0.4073411E-01) number of electron 674.0000010 magnetization 23.7851103 augmentation part 200.0112237 magnetization 17.5796963 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.491915 electrons x Angstroem Tr[quadrupol] -14405.360518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007079 eV added-field ion interaction 14.465220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47304E+00 rms(broyden)= 0.47303E+00 rms(prec ) = 0.48095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 4.9706 2.2792 1.6452 1.6452 0.7971 0.7971 0.5668 0.5668 0.5378 0.5378 0.1179 0.3206 0.3047 0.3047 0.2676 0.2428 0.2022 0.1957 0.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.11044811 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403427.55256423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75153484 PAW double counting = 61692.55485496 -60067.90475912 entropy T*S EENTRO = -0.03034355 eigenvalues EBANDS = -2492.76286189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64739030 eV energy without entropy = -411.61704675 energy(sigma->0) = -411.63727578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.4563179E+00 (-0.7177082E-02) number of electron 674.0000010 magnetization 24.4909802 augmentation part 199.9981071 magnetization 18.9081806 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.440517 electrons x Angstroem Tr[quadrupol] -14405.689222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005677 eV added-field ion interaction 11.639477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46457E+00 rms(broyden)= 0.46456E+00 rms(prec ) = 0.46926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 4.8719 2.2368 1.6140 1.6140 0.7088 0.8057 0.8057 0.5665 0.5665 0.5653 0.5653 0.1179 0.3069 0.3069 0.3192 0.2990 0.2545 0.2026 0.1995 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28610759 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403431.74016571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34766943 PAW double counting = 61673.37217385 -60048.73261735 entropy T*S EENTRO = -0.03073948 eigenvalues EBANDS = -2485.79243714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10370822 eV energy without entropy = -412.07296874 energy(sigma->0) = -412.09346173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.2354465E+00 (-0.1539044E-02) number of electron 674.0000010 magnetization 26.8929217 augmentation part 200.0116001 magnetization 20.9063254 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.464704 electrons x Angstroem Tr[quadrupol] -14405.346998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006318 eV added-field ion interaction 10.892038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46093E+00 rms(broyden)= 0.46093E+00 rms(prec ) = 0.46754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 4.9612 1.8417 2.2110 1.5789 1.5789 0.8312 0.8312 0.5652 0.5652 0.5976 0.5976 0.1179 0.3905 0.3415 0.3078 0.3078 0.2782 0.2576 0.2023 0.1960 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.53802715 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403428.24782782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56654538 PAW double counting = 61684.22625885 -60059.60511923 entropy T*S EENTRO = -0.03074450 eigenvalues EBANDS = -2488.50170209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86826170 eV energy without entropy = -411.83751720 energy(sigma->0) = -411.85801353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) : 0.6174309E+00 (-0.1077876E-01) number of electron 674.0000010 magnetization 31.0034766 augmentation part 200.0698113 magnetization 23.4888740 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.544953 electrons x Angstroem Tr[quadrupol] -14404.446202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008688 eV added-field ion interaction 14.398917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42737E+00 rms(broyden)= 0.42736E+00 rms(prec ) = 0.43480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 5.8644 4.2283 2.2174 1.5506 1.5506 1.0063 1.0063 0.5655 0.5655 0.6553 0.6553 0.5627 0.1179 0.3635 0.3087 0.3087 0.3193 0.2600 0.2506 0.2022 0.1960 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.04253611 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403413.61268567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22433879 PAW double counting = 61714.52313275 -60089.95098175 entropy T*S EENTRO = -0.02148079 eigenvalues EBANDS = -2506.64199081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25083080 eV energy without entropy = -411.22935001 energy(sigma->0) = -411.24367054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14269 total energy-change (2. order) :-0.3918707E-01 (-0.2748498E-01) number of electron 674.0000010 magnetization 33.8985316 augmentation part 200.1090231 magnetization 24.4807218 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.657648 electrons x Angstroem Tr[quadrupol] -14403.177505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012653 eV added-field ion interaction 19.338732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58411E+00 rms(broyden)= 0.58410E+00 rms(prec ) = 0.60940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 5.7534 5.0459 2.2325 1.5460 1.5460 1.0214 1.0214 0.5656 0.5656 0.6543 0.6543 0.5510 0.1179 0.3754 0.3090 0.3090 0.3185 0.2611 0.2516 0.2022 0.1962 0.1720 0.1378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.97838646 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403392.61258290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78405436 PAW double counting = 61734.51475704 -60109.84838541 entropy T*S EENTRO = -0.01166616 eigenvalues EBANDS = -2533.28088183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29001787 eV energy without entropy = -411.27835171 energy(sigma->0) = -411.28612915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) : 0.4148759E+00 (-0.5513738E-02) number of electron 674.0000010 magnetization 21.8169614 augmentation part 200.1037657 magnetization 11.6856282 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.731225 electrons x Angstroem Tr[quadrupol] -14402.366163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015642 eV added-field ion interaction 21.502331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68643E+00 rms(broyden)= 0.68643E+00 rms(prec ) = 0.71467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 8.4759 2.2216 1.6495 1.6495 1.6658 1.6658 1.0180 1.0180 0.5658 0.5658 0.6642 0.6642 0.6379 0.1179 0.3905 0.3081 0.3081 0.3237 0.3096 0.2583 0.2457 0.2021 0.1958 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.13899546 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403382.44254065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43910738 PAW double counting = 61755.73020226 -60131.03102375 entropy T*S EENTRO = -0.00844489 eigenvalues EBANDS = -2545.88773833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87514195 eV energy without entropy = -410.86669706 energy(sigma->0) = -410.87232699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15700 total energy-change (2. order) :-0.1363470E+01 (-0.1057451E+00) number of electron 674.0000010 magnetization 16.7924075 augmentation part 200.0584520 magnetization 10.8589901 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.358074 electrons x Angstroem Tr[quadrupol] -14406.317707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003751 eV added-field ion interaction 9.461132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62618E+00 rms(broyden)= 0.62616E+00 rms(prec ) = 0.66566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 11.0669 2.2305 1.9139 1.9139 1.7674 1.7674 1.0174 1.0174 0.5659 0.5659 0.6720 0.6720 0.6172 0.4717 0.1179 0.3074 0.3074 0.3291 0.3291 0.2583 0.2583 0.2402 0.2021 0.1958 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.10968859 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403433.85982477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62255338 PAW double counting = 61645.26804484 -60020.62803326 entropy T*S EENTRO = -0.02694640 eigenvalues EBANDS = -2481.91039473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23861178 eV energy without entropy = -412.21166538 energy(sigma->0) = -412.22962965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14169 total energy-change (2. order) :-0.6393649E+00 (-0.2528241E-01) number of electron 674.0000010 magnetization 9.1013173 augmentation part 199.9805112 magnetization 5.6187763 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.154599 electrons x Angstroem Tr[quadrupol] -14408.335021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000699 eV added-field ion interaction 1.317268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65805E+00 rms(broyden)= 0.65803E+00 rms(prec ) = 0.68368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 14.3426 2.0201 2.0201 2.2317 1.8416 1.8416 1.0136 1.0136 0.5658 0.5658 0.6828 0.6828 0.5772 0.5772 0.1179 0.3409 0.3409 0.3074 0.3074 0.3086 0.2590 0.2458 0.2021 0.1958 0.1740 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96887586 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403463.52520409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88845784 PAW double counting = 61605.00443313 -59980.51007979 entropy T*S EENTRO = -0.01947689 eigenvalues EBANDS = -2443.87128329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87797664 eV energy without entropy = -412.85849975 energy(sigma->0) = -412.87148435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14261 total energy-change (2. order) :-0.9890473E+00 (-0.3083145E-01) number of electron 674.0000010 magnetization 4.2506241 augmentation part 199.9174277 magnetization 3.0175288 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.093898 electrons x Angstroem Tr[quadrupol] -14411.554954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction -0.239749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46233E+00 rms(broyden)= 0.46232E+00 rms(prec ) = 0.47392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 16.2285 2.2329 2.0691 2.0691 1.8338 1.8338 0.9819 0.9819 0.5656 0.5656 0.6572 0.6572 0.5937 0.4915 0.4915 0.1179 0.3897 0.3089 0.3089 0.3194 0.2782 0.2575 0.2457 0.2022 0.1957 0.1741 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41230049 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403504.85894966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78720650 PAW double counting = 61551.21806915 -59927.00524980 entropy T*S EENTRO = 0.01606434 eigenvalues EBANDS = -2400.62276554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86702394 eV energy without entropy = -413.88308828 energy(sigma->0) = -413.87237872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12110 total energy-change (2. order) :-0.9069518E+00 (-0.9838104E-02) number of electron 674.0000010 magnetization 3.7151178 augmentation part 199.9548465 magnetization 3.0255004 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.170472 electrons x Angstroem Tr[quadrupol] -14412.876125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000850 eV added-field ion interaction -7.556000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33252E+00 rms(broyden)= 0.33251E+00 rms(prec ) = 0.35724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 16.6286 2.1817 2.0718 2.0718 1.8872 1.8872 0.9471 0.9471 0.7480 0.5901 0.5901 0.5626 0.5626 0.6065 0.6065 0.4951 0.1179 0.3486 0.3325 0.3071 0.3071 0.2953 0.2585 0.2452 0.2021 0.1958 0.1731 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.09545738 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403518.43889581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82179848 PAW double counting = 61521.80628237 -59897.88876111 entropy T*S EENTRO = 0.00534455 eigenvalues EBANDS = -2379.36150216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77397574 eV energy without entropy = -414.77932029 energy(sigma->0) = -414.77575726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.8268542E-01 (-0.1493093E-02) number of electron 674.0000010 magnetization 4.6749696 augmentation part 199.9895105 magnetization 4.1239015 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.167778 electrons x Angstroem Tr[quadrupol] -14412.698701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000824 eV added-field ion interaction -10.940676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30072E+00 rms(broyden)= 0.30072E+00 rms(prec ) = 0.32311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 18.0678 2.3494 2.3494 2.0198 2.0198 1.8428 0.9782 0.9782 0.9964 0.9964 0.5656 0.5656 0.7009 0.6440 0.6440 0.5750 0.1179 0.3077 0.3077 0.3609 0.3523 0.3207 0.2838 0.2583 0.2449 0.2021 0.1958 0.1732 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71080826 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403512.89664917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68218115 PAW double counting = 61539.61276366 -59916.09117907 entropy T*S EENTRO = 0.00292537 eigenvalues EBANDS = -2381.06381192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85666116 eV energy without entropy = -414.85958653 energy(sigma->0) = -414.85763628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.4389552E+00 (-0.3712454E-02) number of electron 674.0000010 magnetization 3.7550493 augmentation part 200.0519097 magnetization 3.0399205 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.169889 electrons x Angstroem Tr[quadrupol] -14412.038373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000844 eV added-field ion interaction -12.599037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25779E+00 rms(broyden)= 0.25778E+00 rms(prec ) = 0.27500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 20.5598 2.3425 2.3425 2.1799 2.1799 1.4634 1.1613 1.1613 1.0300 1.0300 0.5657 0.5657 0.6660 0.6660 0.5573 0.5573 0.4952 0.1179 0.3611 0.3084 0.3084 0.3197 0.2948 0.2577 0.2528 0.2444 0.2021 0.1958 0.1732 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05242633 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403493.30602904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08974449 PAW double counting = 61609.72847851 -59987.21961947 entropy T*S EENTRO = 0.00485215 eigenvalues EBANDS = -2397.83176991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29561637 eV energy without entropy = -415.30046852 energy(sigma->0) = -415.29723375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10642 total energy-change (2. order) :-0.1480840E+00 (-0.1777922E-02) number of electron 674.0000010 magnetization 2.7915828 augmentation part 200.0841208 magnetization 2.2411794 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.186141 electrons x Angstroem Tr[quadrupol] -14412.235418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction -14.359640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21290E+00 rms(broyden)= 0.21290E+00 rms(prec ) = 0.22808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 21.7702 2.2257 2.2257 2.2418 2.2418 1.4315 1.2710 1.2710 1.0148 1.0148 0.5656 0.5656 0.6697 0.6697 0.5702 0.5702 0.5565 0.1179 0.3675 0.3279 0.3279 0.3069 0.3069 0.2881 0.2584 0.2449 0.2021 0.1958 0.2222 0.1732 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.29165357 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403488.54830671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80638027 PAW double counting = 61626.96090015 -60004.94036497 entropy T*S EENTRO = 0.00286398 eigenvalues EBANDS = -2400.20312722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44370036 eV energy without entropy = -415.44656434 energy(sigma->0) = -415.44465502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10371 total energy-change (2. order) :-0.7809522E-01 (-0.9175024E-03) number of electron 674.0000010 magnetization 1.8800594 augmentation part 200.0976048 magnetization 1.5258018 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.198599 electrons x Angstroem Tr[quadrupol] -14412.473841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001154 eV added-field ion interaction -15.320695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18052E+00 rms(broyden)= 0.18051E+00 rms(prec ) = 0.19670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4450 22.8714 2.3468 2.3468 2.0012 2.0012 1.4705 1.4003 1.4003 1.0918 1.0918 0.7319 0.7319 0.5655 0.5655 0.5978 0.5978 0.5947 0.4419 0.1179 0.3559 0.3299 0.3075 0.3075 0.2974 0.2587 0.2587 0.2446 0.2021 0.1958 0.1686 0.1731 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.33045811 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403488.43276841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65145423 PAW double counting = 61623.19855631 -60001.30809421 entropy T*S EENTRO = 0.00115096 eigenvalues EBANDS = -2399.14885315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52179558 eV energy without entropy = -415.52294654 energy(sigma->0) = -415.52217923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10584 total energy-change (2. order) :-0.1226787E+00 (-0.1031318E-02) number of electron 674.0000010 magnetization 1.9428537 augmentation part 200.1147423 magnetization 1.7720984 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.202619 electrons x Angstroem Tr[quadrupol] -14412.559274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001201 eV added-field ion interaction -15.630789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13699E+00 rms(broyden)= 0.13699E+00 rms(prec ) = 0.15366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 23.0504 2.4496 2.4496 1.9230 1.9230 1.6223 1.4779 1.4779 1.0552 1.0552 0.7531 0.7531 0.5655 0.5655 0.6280 0.6280 0.5719 0.5551 0.1179 0.3647 0.3647 0.3078 0.3078 0.3223 0.2897 0.2586 0.2493 0.2445 0.2021 0.1958 0.1732 0.1689 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.02031690 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403483.26664736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41607752 PAW double counting = 61621.93383476 -60000.21310372 entropy T*S EENTRO = -0.00065241 eigenvalues EBANDS = -2403.72060048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64447423 eV energy without entropy = -415.64382182 energy(sigma->0) = -415.64425676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.2334502E+00 (-0.6541543E-03) number of electron 674.0000010 magnetization 2.2379498 augmentation part 200.1306039 magnetization 2.0488710 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.189975 electrons x Angstroem Tr[quadrupol] -14412.204384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001056 eV added-field ion interaction -14.088607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97458E-01 rms(broyden)= 0.97457E-01 rms(prec ) = 0.10411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 23.1291 2.4365 2.4365 2.0047 1.8643 1.8643 1.6012 1.6012 0.9907 0.9907 0.7976 0.7976 0.5656 0.5656 0.6854 0.6854 0.5918 0.5918 0.4439 0.1179 0.3603 0.3079 0.3079 0.3162 0.3162 0.2918 0.2585 0.2468 0.2441 0.2021 0.1958 0.1732 0.1688 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.56264434 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403469.67905750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08854353 PAW double counting = 61631.74501047 -60010.17818536 entropy T*S EENTRO = -0.00115052 eigenvalues EBANDS = -2418.60202998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87792443 eV energy without entropy = -415.87677392 energy(sigma->0) = -415.87754093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.1895901E+00 (-0.5458133E-03) number of electron 674.0000010 magnetization 2.0663413 augmentation part 200.1442801 magnetization 1.8063641 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.158407 electrons x Angstroem Tr[quadrupol] -14411.599911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000734 eV added-field ion interaction -11.274865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86606E-01 rms(broyden)= 0.86605E-01 rms(prec ) = 0.90673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 23.3620 2.6861 2.6861 2.3423 1.8613 1.8613 1.6068 1.6068 0.9675 0.9675 0.8702 0.8702 0.7317 0.7317 0.5656 0.5656 0.5910 0.5910 0.5225 0.1179 0.3931 0.3623 0.3078 0.3078 0.3296 0.3026 0.2869 0.2583 0.2453 0.2425 0.2021 0.1958 0.1732 0.1688 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.37670820 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403450.24314853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82820983 PAW double counting = 61636.03952061 -60014.47234849 entropy T*S EENTRO = -0.00046660 eigenvalues EBANDS = -2440.78229014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06751455 eV energy without entropy = -416.06704794 energy(sigma->0) = -416.06735901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11680 total energy-change (2. order) :-0.1355752E+00 (-0.9107271E-03) number of electron 674.0000010 magnetization 1.8437469 augmentation part 200.1639925 magnetization 1.5870236 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.103974 electrons x Angstroem Tr[quadrupol] -14410.717720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction -6.780052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74078E-01 rms(broyden)= 0.74076E-01 rms(prec ) = 0.79436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 23.2976 3.0647 3.0647 2.3068 1.8865 1.8865 1.6244 1.6244 1.0186 0.9164 0.9164 0.8916 0.7818 0.7818 0.5656 0.5656 0.6019 0.6019 0.5547 0.5547 0.1179 0.3662 0.3662 0.3077 0.3077 0.3258 0.2951 0.2786 0.2584 0.2455 0.2422 0.2021 0.1958 0.1732 0.1688 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.87193922 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403421.47074719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59500112 PAW double counting = 61637.32970246 -60015.70554852 entropy T*S EENTRO = -0.00025998 eigenvalues EBANDS = -2474.00947740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20308972 eV energy without entropy = -416.20282974 energy(sigma->0) = -416.20300306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12183 total energy-change (2. order) :-0.5609688E-01 (-0.1080294E-02) number of electron 674.0000010 magnetization 1.6793718 augmentation part 200.1869957 magnetization 1.4305944 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.042703 electrons x Angstroem Tr[quadrupol] -14409.705165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.529790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58520E-01 rms(broyden)= 0.58517E-01 rms(prec ) = 0.60307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 23.2188 3.3851 3.3851 2.3859 1.9074 1.9074 1.6202 1.6202 1.3525 0.9531 0.9531 0.7940 0.7940 0.5656 0.5656 0.7531 0.6717 0.6717 0.6033 0.6033 0.1179 0.3769 0.3769 0.3079 0.3079 0.3264 0.3134 0.2928 0.2693 0.2581 0.2455 0.2419 0.2021 0.1958 0.1732 0.1688 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12246365 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403391.73912449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43005291 PAW double counting = 61651.37453276 -60029.83966452 entropy T*S EENTRO = -0.00078223 eigenvalues EBANDS = -2507.79296525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25918659 eV energy without entropy = -416.25840437 energy(sigma->0) = -416.25892585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11863 total energy-change (2. order) :-0.5744884E-01 (-0.8124933E-03) number of electron 674.0000010 magnetization 1.4582522 augmentation part 200.2033916 magnetization 1.2071105 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.013099 electrons x Angstroem Tr[quadrupol] -14408.700286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.619680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70283E-01 rms(broyden)= 0.70281E-01 rms(prec ) = 0.75089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 23.2590 4.9361 2.6068 2.6068 1.9209 1.9209 1.7740 1.5067 1.5067 0.9480 0.9480 0.7922 0.7922 0.7360 0.7360 0.5656 0.5656 0.7015 0.6305 0.6305 0.1179 0.4074 0.3789 0.3486 0.3079 0.3079 0.3249 0.2944 0.2796 0.2583 0.2456 0.2419 0.2021 0.1958 0.1943 0.1732 0.1688 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27198190 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403365.35595114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30258794 PAW double counting = 61663.20570558 -60041.71469909 entropy T*S EENTRO = -0.00090537 eigenvalues EBANDS = -2537.21165583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31663544 eV energy without entropy = -416.31573006 energy(sigma->0) = -416.31633365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11821 total energy-change (2. order) :-0.4358085E-01 (-0.7565041E-03) number of electron 674.0000010 magnetization 1.0239193 augmentation part 200.2181450 magnetization 0.7819520 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.070766 electrons x Angstroem Tr[quadrupol] -14407.613452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 2.714344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62223E-01 rms(broyden)= 0.62222E-01 rms(prec ) = 0.65500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 23.5777 6.1778 2.5990 2.5990 1.9333 1.9333 2.1013 1.4554 1.4554 0.9222 0.9222 0.8678 0.8678 0.7777 0.7777 0.5656 0.5656 0.6992 0.6087 0.6087 0.5181 0.1179 0.4120 0.3608 0.3079 0.3079 0.3230 0.3230 0.2948 0.2734 0.2585 0.2454 0.2420 0.2021 0.1958 0.1659 0.1688 0.1732 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36650440 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403339.74505989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20878808 PAW double counting = 61671.25802360 -60049.76222208 entropy T*S EENTRO = -0.00069149 eigenvalues EBANDS = -2564.87185948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36021629 eV energy without entropy = -416.35952480 energy(sigma->0) = -416.35998579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.8316319E-01 (-0.5846167E-03) number of electron 674.0000010 magnetization 0.4242630 augmentation part 200.2264112 magnetization 0.2391400 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.101389 electrons x Angstroem Tr[quadrupol] -14407.003867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction 7.519013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44731E-01 rms(broyden)= 0.44729E-01 rms(prec ) = 0.46474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 24.1105 6.7722 2.7960 2.4845 2.4845 1.9395 1.9395 1.5008 1.5008 1.0177 1.0177 0.9087 0.9087 0.7819 0.7819 0.5656 0.5656 0.6373 0.6373 0.6581 0.6125 0.4425 0.1179 0.3600 0.3600 0.3078 0.3078 0.3241 0.2986 0.2886 0.2582 0.2651 0.2453 0.2420 0.2021 0.1958 0.1732 0.1659 0.1688 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.17101962 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403321.44142673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10167042 PAW double counting = 61672.79048258 -60051.25526100 entropy T*S EENTRO = -0.00084881 eigenvalues EBANDS = -2587.99531614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44337948 eV energy without entropy = -416.44253067 energy(sigma->0) = -416.44309654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.5249730E-01 (-0.4273741E-03) number of electron 674.0000010 magnetization 0.1070331 augmentation part 200.2255229 magnetization 0.0355228 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.108022 electrons x Angstroem Tr[quadrupol] -14406.625515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction 5.110258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28773E-01 rms(broyden)= 0.28772E-01 rms(prec ) = 0.32310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 24.2815 7.1166 3.0447 2.5208 2.5208 1.9397 1.9397 1.5289 1.5289 1.1297 1.1297 0.9105 0.9105 0.7628 0.7628 0.5656 0.5656 0.6514 0.6514 0.6442 0.6442 0.4469 0.1179 0.3895 0.3895 0.3363 0.3363 0.3078 0.3078 0.2883 0.2856 0.2581 0.2581 0.2450 0.2420 0.2021 0.1958 0.1732 0.1659 0.1688 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76222377 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403317.04275056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05164938 PAW double counting = 61672.85978282 -60051.34528633 entropy T*S EENTRO = -0.00127253 eigenvalues EBANDS = -2589.96652391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49587678 eV energy without entropy = -416.49460425 energy(sigma->0) = -416.49545260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10862 total energy-change (2. order) :-0.2143725E-01 (-0.1914555E-03) number of electron 674.0000010 magnetization -0.0133744 augmentation part 200.2214754 magnetization -0.0140711 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.097893 electrons x Angstroem Tr[quadrupol] -14406.521316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 3.462802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21306E-01 rms(broyden)= 0.21305E-01 rms(prec ) = 0.23241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 24.4019 7.7207 2.7152 2.7152 2.6884 1.9403 1.9403 1.5521 1.5521 1.3064 1.3064 0.9205 0.9205 0.7707 0.7707 0.5656 0.5656 0.6626 0.6626 0.6585 0.6585 0.5387 0.5069 0.1179 0.3927 0.3586 0.3078 0.3078 0.3295 0.3131 0.2936 0.2793 0.2582 0.2495 0.2446 0.2424 0.2021 0.1958 0.1732 0.1688 0.1659 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.11482899 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403317.34270631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03481378 PAW double counting = 61674.16235420 -60052.69744820 entropy T*S EENTRO = -0.00138589 eigenvalues EBANDS = -2587.97407118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51731403 eV energy without entropy = -416.51592814 energy(sigma->0) = -416.51685207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.5141977E-01 (-0.1697832E-03) number of electron 674.0000010 magnetization -0.1494574 augmentation part 200.2148108 magnetization -0.1171463 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.086307 electrons x Angstroem Tr[quadrupol] -14406.416947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 2.537939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16288E-01 rms(broyden)= 0.16287E-01 rms(prec ) = 0.17378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 24.8293 8.7817 3.0207 3.0207 1.9336 1.9336 2.0577 2.0577 1.5066 1.5066 1.3641 0.9147 0.9147 0.8353 0.8353 0.7821 0.7821 0.5656 0.5656 0.6236 0.6236 0.5663 0.5663 0.4610 0.1179 0.3754 0.3606 0.3078 0.3078 0.3253 0.3130 0.2930 0.2772 0.2021 0.1958 0.2583 0.2481 0.2420 0.2447 0.1732 0.1688 0.1659 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.19002876 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403317.08052031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98955824 PAW double counting = 61672.25251880 -60050.78696984 entropy T*S EENTRO = -0.00135766 eigenvalues EBANDS = -2587.31829236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56873380 eV energy without entropy = -416.56737614 energy(sigma->0) = -416.56828125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.5365747E-01 (-0.1475400E-03) number of electron 674.0000010 magnetization -0.1872538 augmentation part 200.2097654 magnetization -0.1295421 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.076426 electrons x Angstroem Tr[quadrupol] -14406.327255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 2.019361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15309E-01 rms(broyden)= 0.15308E-01 rms(prec ) = 0.16222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 25.0428 9.6607 3.1694 3.1694 2.2005 2.2005 1.9333 1.9333 1.4824 1.4824 1.3656 0.9097 0.9097 0.9362 0.9362 0.7615 0.7615 0.5656 0.5656 0.6338 0.6338 0.5680 0.5680 0.4731 0.1179 0.3959 0.3600 0.3078 0.3078 0.3448 0.3269 0.3064 0.2934 0.2763 0.2021 0.1958 0.2583 0.2475 0.2445 0.2421 0.1732 0.1688 0.1659 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67149739 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403316.68564736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94098168 PAW double counting = 61669.59242170 -60048.11459984 entropy T*S EENTRO = -0.00137838 eigenvalues EBANDS = -2587.21196703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62239127 eV energy without entropy = -416.62101289 energy(sigma->0) = -416.62193181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4799850E-01 (-0.7110614E-04) number of electron 674.0000010 magnetization -0.1444489 augmentation part 200.2067237 magnetization -0.0860493 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.070411 electrons x Angstroem Tr[quadrupol] -14406.263824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction 1.860430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13251E-01 rms(broyden)= 0.13251E-01 rms(prec ) = 0.14493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5643 25.0409 9.6561 2.7390 1.8433 1.8433 2.1969 2.1969 1.9161 1.1934 1.1934 1.0516 1.0516 0.9029 0.9029 0.7019 0.7019 0.6287 0.6287 0.6049 0.5112 0.1198 0.3766 0.3766 0.1733 0.1686 0.1680 0.1659 0.1956 0.2018 0.3169 0.3169 0.3237 0.3143 0.2903 0.2903 0.2755 0.2577 0.2480 0.2419 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51259255 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403316.55397718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89898235 PAW double counting = 61668.22106366 -60046.73487381 entropy T*S EENTRO = -0.00143656 eigenvalues EBANDS = -2587.19904135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67038977 eV energy without entropy = -416.66895321 energy(sigma->0) = -416.66991092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.2324338E-01 (-0.5842979E-04) number of electron 674.0000010 magnetization -0.0207188 augmentation part 200.2008670 magnetization 0.0239994 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.053441 electrons x Angstroem Tr[quadrupol] -14406.409101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 1.571491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86793E-02 rms(broyden)= 0.86782E-02 rms(prec ) = 0.95559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5660 24.9010 10.2887 2.7349 2.3853 2.3853 1.8291 1.8291 2.0183 1.2308 1.2308 1.2269 1.0409 0.8936 0.8936 0.7379 0.7379 0.6276 0.6276 0.6010 0.5159 0.1282 0.3983 0.3983 0.3740 0.1733 0.1686 0.1679 0.1659 0.1956 0.2017 0.3165 0.3165 0.3155 0.3066 0.2937 0.2856 0.2744 0.2571 0.2479 0.2438 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22371446 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403321.64904163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90288409 PAW double counting = 61663.69027085 -60042.16526771 entropy T*S EENTRO = -0.00141011 eigenvalues EBANDS = -2581.88108368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69363315 eV energy without entropy = -416.69222304 energy(sigma->0) = -416.69316311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) :-0.2584277E-01 (-0.3546644E-04) number of electron 674.0000010 magnetization 0.0076761 augmentation part 200.1983746 magnetization 0.0240037 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.047082 electrons x Angstroem Tr[quadrupol] -14406.434084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.524978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44744E-02 rms(broyden)= 0.44737E-02 rms(prec ) = 0.51294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 24.8014 10.7930 2.7454 2.5095 2.5095 1.8203 1.8203 2.0474 1.6020 1.2732 1.2732 1.0408 0.9092 0.9092 0.7903 0.7903 0.6326 0.6326 0.5974 0.5974 0.5038 0.1195 0.3998 0.3702 0.3528 0.1733 0.1659 0.1686 0.1679 0.1957 0.2019 0.3138 0.3138 0.3116 0.3116 0.2916 0.2790 0.2728 0.2579 0.2420 0.2440 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17722039 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403323.00820898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88450250 PAW double counting = 61663.26937735 -60041.74268998 entropy T*S EENTRO = -0.00148746 eigenvalues EBANDS = -2580.48449031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71947591 eV energy without entropy = -416.71798845 energy(sigma->0) = -416.71898009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9934 total energy-change (2. order) :-0.1108225E-01 (-0.1635010E-04) number of electron 674.0000010 magnetization -0.0016148 augmentation part 200.1973603 magnetization 0.0040753 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.038380 electrons x Angstroem Tr[quadrupol] -14406.495458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 1.243125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39283E-02 rms(broyden)= 0.39278E-02 rms(prec ) = 0.47342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5731 24.7313 11.2826 2.7595 2.6467 2.6467 2.3123 1.8264 1.8264 1.7257 1.2355 1.2355 1.0347 0.9143 0.9143 0.8635 0.8635 0.6350 0.6350 0.6194 0.6194 0.5191 0.4449 0.1234 0.3838 0.3725 0.1733 0.1659 0.1686 0.1678 0.1957 0.2018 0.3296 0.3117 0.3117 0.3081 0.3081 0.2926 0.2562 0.2422 0.2440 0.2479 0.2706 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89538921 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403324.81223296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87768424 PAW double counting = 61662.03686826 -60040.50812715 entropy T*S EENTRO = -0.00152778 eigenvalues EBANDS = -2578.40491255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73055817 eV energy without entropy = -416.72903039 energy(sigma->0) = -416.73004891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9323 total energy-change (2. order) :-0.4367533E-02 (-0.9797609E-05) number of electron 674.0000010 magnetization -0.0107040 augmentation part 200.1974188 magnetization -0.0069992 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.031332 electrons x Angstroem Tr[quadrupol] -14406.548234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.014815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31262E-02 rms(broyden)= 0.31257E-02 rms(prec ) = 0.41667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 24.6505 11.7436 2.7183 2.7183 2.7750 2.7750 1.8395 1.8395 1.4904 1.2853 1.2853 1.1713 1.0081 0.8681 0.8681 0.7790 0.7790 0.6353 0.6353 0.5953 0.5953 0.4898 0.1256 0.4125 0.3693 0.3693 0.1733 0.1659 0.1687 0.1677 0.1957 0.2017 0.3099 0.3099 0.3144 0.3144 0.2918 0.2872 0.2751 0.2563 0.2563 0.2422 0.2440 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66709313 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403326.11254962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87461534 PAW double counting = 61660.83110687 -60039.30112937 entropy T*S EENTRO = -0.00153659 eigenvalues EBANDS = -2576.87882605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73492570 eV energy without entropy = -416.73338912 energy(sigma->0) = -416.73441351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8236 total energy-change (2. order) :-0.1730426E-02 (-0.4401855E-05) number of electron 674.0000010 magnetization -0.0048033 augmentation part 200.1975592 magnetization -0.0004138 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.027488 electrons x Angstroem Tr[quadrupol] -14406.573837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.808301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26241E-02 rms(broyden)= 0.26238E-02 rms(prec ) = 0.33994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 15.9319 9.5399 3.2240 2.4082 2.4082 1.6243 1.6243 1.5199 1.5199 1.2500 1.2500 0.8209 0.8209 0.7971 0.6310 0.6310 0.6500 0.6500 0.5787 0.4503 0.3832 0.3630 0.3460 0.1746 0.1653 0.1683 0.1683 0.1698 0.1948 0.3219 0.3145 0.2948 0.2311 0.2829 0.2775 0.2665 0.2423 0.2513 0.2490 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46058595 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403326.79548442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87339143 PAW double counting = 61660.27399840 -60038.74359036 entropy T*S EENTRO = -0.00153836 eigenvalues EBANDS = -2575.99031934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73665613 eV energy without entropy = -416.73511776 energy(sigma->0) = -416.73614334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6636 total energy-change (2. order) :-0.1544834E-04 (-0.1256802E-05) number of electron 674.0000010 magnetization -0.0177937 augmentation part 200.1979831 magnetization -0.0141241 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.027170 electrons x Angstroem Tr[quadrupol] -14406.574999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.717906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18961E-02 rms(broyden)= 0.18958E-02 rms(prec ) = 0.24826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 16.4218 9.5375 3.5276 2.4112 2.4112 1.5882 1.5882 1.4911 1.4911 1.3584 1.3584 0.9009 0.9009 0.7835 0.6650 0.6650 0.6203 0.6203 0.6716 0.5271 0.4047 0.3765 0.3627 0.1632 0.1735 0.1664 0.1664 0.1692 0.1948 0.3229 0.3229 0.3043 0.2945 0.2310 0.2789 0.2747 0.2647 0.2510 0.2476 0.2423 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37019203 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403326.92875564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87453348 PAW double counting = 61660.59426746 -60039.06601907 entropy T*S EENTRO = -0.00151354 eigenvalues EBANDS = -2575.76567688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73667158 eV energy without entropy = -416.73515804 energy(sigma->0) = -416.73616706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6995 total energy-change (2. order) :-0.6486557E-03 (-0.1506431E-05) number of electron 674.0000010 magnetization -0.0108071 augmentation part 200.1978294 magnetization -0.0054528 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.024235 electrons x Angstroem Tr[quadrupol] -14406.639981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.291099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15294E-02 rms(broyden)= 0.15291E-02 rms(prec ) = 0.20016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 16.4597 9.7255 3.7508 2.4714 2.4714 1.6182 1.6182 1.4975 1.4825 1.4825 1.1854 1.1854 0.8528 0.8528 0.7801 0.6519 0.6519 0.6682 0.6682 0.5469 0.4575 0.3995 0.3631 0.3631 0.1624 0.1734 0.1664 0.1664 0.1692 0.1947 0.3212 0.3212 0.2991 0.2946 0.2298 0.2796 0.2728 0.2657 0.2515 0.2478 0.2433 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94338958 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403327.66903415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87542620 PAW double counting = 61660.55730990 -60039.02915784 entropy T*S EENTRO = -0.00152932 eigenvalues EBANDS = -2575.60002519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73732023 eV energy without entropy = -416.73579091 energy(sigma->0) = -416.73681046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6587 total energy-change (2. order) :-0.2699049E-03 (-0.8556874E-06) number of electron 674.0000010 magnetization -0.0039910 augmentation part 200.1976019 magnetization -0.0006490 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.021511 electrons x Angstroem Tr[quadrupol] -14406.677453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.274384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10540E-02 rms(broyden)= 0.10535E-02 rms(prec ) = 0.13776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 16.4423 9.9192 4.1237 2.4937 2.4937 1.5785 1.5785 1.8110 1.4982 1.4982 1.3162 1.3162 0.8680 0.8680 0.7913 0.6266 0.6266 0.6494 0.6494 0.6575 0.5371 0.4042 0.3808 0.3655 0.1569 0.1733 0.1689 0.1663 0.1663 0.1947 0.3357 0.3185 0.3185 0.2284 0.2946 0.2912 0.2799 0.2704 0.2645 0.2515 0.2478 0.2433 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92667732 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403328.45278530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87700211 PAW double counting = 61660.77697848 -60039.25008210 entropy T*S EENTRO = -0.00153572 eigenvalues EBANDS = -2574.80014548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73759014 eV energy without entropy = -416.73605441 energy(sigma->0) = -416.73707823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6081 total energy-change (2. order) :-0.1847618E-03 (-0.6934766E-06) number of electron 674.0000010 magnetization -0.0040038 augmentation part 200.1977223 magnetization -0.0024290 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.019294 electrons x Angstroem Tr[quadrupol] -14406.705281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.200563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60050E-03 rms(broyden)= 0.59968E-03 rms(prec ) = 0.73661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 16.4731 10.1561 4.3619 2.4797 2.4797 1.5579 1.5579 1.9880 1.5007 1.5007 1.3642 1.3642 0.8836 0.8836 0.8341 0.6415 0.6415 0.6913 0.6382 0.6382 0.6026 0.4778 0.4043 0.3675 0.3675 0.1528 0.1732 0.1689 0.1661 0.1665 0.1947 0.3276 0.3202 0.3129 0.2272 0.2947 0.2875 0.2795 0.2614 0.2697 0.2511 0.2476 0.2423 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85285896 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403329.06767249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87795041 PAW double counting = 61660.75930255 -60039.23246924 entropy T*S EENTRO = -0.00153381 eigenvalues EBANDS = -2574.11251185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73777490 eV energy without entropy = -416.73624109 energy(sigma->0) = -416.73726363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4901 total energy-change (2. order) :-0.1050788E-03 (-0.2704815E-06) number of electron 674.0000010 magnetization -0.0016833 augmentation part 200.1977869 magnetization -0.0003303 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.018413 electrons x Angstroem Tr[quadrupol] -14406.717154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.200676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48532E-03 rms(broyden)= 0.48436E-03 rms(prec ) = 0.58796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 13.7903 9.6868 4.3311 2.3878 2.3878 2.1361 1.7157 1.7157 1.6229 1.1369 1.1369 0.8207 0.8207 0.8543 0.7438 0.6620 0.6620 0.6843 0.5145 0.3968 0.3968 0.3718 0.1566 0.1731 0.1685 0.1674 0.1656 0.2118 0.3220 0.3220 0.3086 0.2944 0.2830 0.2720 0.2720 0.2643 0.2495 0.2475 0.2441 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85297321 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403329.29224101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87808362 PAW double counting = 61660.65933319 -60039.13188606 entropy T*S EENTRO = -0.00153444 eigenvalues EBANDS = -2573.88890905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73787998 eV energy without entropy = -416.73634553 energy(sigma->0) = -416.73736850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.1291020E-03 (-0.2001008E-06) number of electron 674.0000010 magnetization 0.0007001 augmentation part 200.1977602 magnetization 0.0014708 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.017613 electrons x Angstroem Tr[quadrupol] -14406.726063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.148503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26038E-03 rms(broyden)= 0.25860E-03 rms(prec ) = 0.31578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 14.1228 10.0379 4.3890 2.4472 2.4472 2.0950 1.6353 1.6353 1.6980 1.2459 1.2459 0.8397 0.8397 0.8704 0.8111 0.7051 0.6620 0.6620 0.5335 0.5109 0.4011 0.3829 0.3829 0.1549 0.1732 0.1685 0.1671 0.1655 0.2119 0.3253 0.3253 0.3084 0.2938 0.2830 0.2774 0.2646 0.2558 0.2390 0.2424 0.2475 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80080120 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403329.54265359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87836231 PAW double counting = 61660.63205168 -60039.10444291 entropy T*S EENTRO = -0.00153606 eigenvalues EBANDS = -2573.58689228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73800908 eV energy without entropy = -416.73647302 energy(sigma->0) = -416.73749706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3591 total energy-change (2. order) :-0.5100265E-04 (-0.8592950E-07) number of electron 674.0000010 magnetization 0.0011984 augmentation part 200.1977148 magnetization 0.0014310 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.017145 electrons x Angstroem Tr[quadrupol] -14406.732146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.118002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20184E-03 rms(broyden)= 0.19956E-03 rms(prec ) = 0.25294E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 14.0887 10.0944 4.4475 2.4992 2.4992 2.1748 1.6267 1.6267 1.7813 1.2552 1.2552 0.8553 0.8553 0.9870 0.8579 0.6963 0.6963 0.6455 0.6455 0.5133 0.3977 0.3928 0.3716 0.3716 0.1550 0.1732 0.1685 0.1655 0.1670 0.2117 0.3231 0.3231 0.3059 0.2941 0.2807 0.2763 0.2619 0.2552 0.2389 0.2424 0.2476 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77030084 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403329.71652174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87868362 PAW double counting = 61660.65128508 -60039.12378211 entropy T*S EENTRO = -0.00153651 eigenvalues EBANDS = -2573.38278984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73806008 eV energy without entropy = -416.73652358 energy(sigma->0) = -416.73754791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4587 total energy-change (2. order) :-0.4411669E-04 (-0.1219245E-06) number of electron 674.0000010 magnetization 0.0010496 augmentation part 200.1977097 magnetization 0.0010579 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.018103 electrons x Angstroem Tr[quadrupol] -14406.700562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.424309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10311E-02 rms(broyden)= 0.10306E-02 rms(prec ) = 0.15208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 14.0695 10.1958 4.4734 2.4938 2.4938 2.0737 2.0737 1.6207 1.6207 1.3205 1.0922 1.0922 0.8314 0.8314 0.8742 0.7262 0.7262 0.7005 0.5998 0.5998 0.0337 0.5179 0.3946 0.3946 0.3674 0.3674 0.1659 0.1672 0.1686 0.1731 0.2123 0.3187 0.3153 0.3059 0.2976 0.2808 0.2738 0.2601 0.2387 0.2422 0.2509 0.2469 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07660693 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403329.88196717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87895552 PAW double counting = 61660.62677917 -60039.09907627 entropy T*S EENTRO = -0.00153458 eigenvalues EBANDS = -2572.52416837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73810420 eV energy without entropy = -416.73656962 energy(sigma->0) = -416.73759267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2674 total energy-change (2. order) :-0.5213486E-05 (-0.1616459E-07) number of electron 674.0000010 magnetization 0.0010496 augmentation part 200.1977097 magnetization 0.0010579 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.018718 electrons x Angstroem Tr[quadrupol] -14406.680637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.047791 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70008852 Ewald energy TEWEN = 353453.23566726 -Hartree energ DENC = -403329.87405314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87891399 PAW double counting = 61660.61920749 -60039.09149265 entropy T*S EENTRO = -0.00153493 eigenvalues EBANDS = -2572.15553926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73810941 eV energy without entropy = -416.73657448 energy(sigma->0) = -416.73759777 -------------------------------------------------------------------------------------------------------- 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 -73.9227 2 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AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72283 E6 (eV) : -19.9463 E8 (eV) : -17.7766 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 388954.28681388378.88310************ -407.96914 -177.87420 -1.90865 Hartree399173.06197398699.16253************ -274.52735 -169.76781 34.07235 E(xc) -2991.16180 -2991.34709 -3010.02377 -0.51611 -0.17472 -0.15416 Local ************************806248.18368 659.53095 344.94143 -38.57710 n-local 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-.753E+01 0.129E-03 0.139E-03 -.144E-01 ----------------------------------------------------------------------------------------------- -.706E+02 -.441E+02 -.133E+02 0.000E+00 0.568E-13 0.180E-10 0.706E+02 0.441E+02 0.959E+01 -.976E-03 0.885E-03 0.369E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00209 6.36556 0.01836 0.002289 -0.001201 -0.010968 9.61880 8.76635 0.01616 0.001524 -0.001491 -0.005628 8.23238 6.36657 0.01703 0.001515 -0.001377 -0.010489 6.84452 8.76669 0.02521 0.001071 -0.001511 -0.007465 12.38748 3.96439 0.01961 0.002269 -0.000338 -0.009401 11.00379 1.56227 0.03043 0.000631 -0.000219 -0.004534 9.61788 3.96414 0.02034 0.001165 -0.000790 -0.010906 2.68868 1.56540 0.02018 0.002049 0.001366 -0.006884 15.16052 8.76614 0.03086 0.002151 -0.001320 -0.005541 13.77245 6.36720 0.01605 0.002771 -0.000834 -0.004868 12.38763 8.76577 0.02331 0.001964 -0.001330 -0.004598 5.45933 6.36631 0.01481 0.001613 0.000300 -0.009586 8.23112 1.56254 0.02580 0.001721 -0.000878 -0.007863 6.84674 3.96363 0.01837 0.002084 -0.000512 -0.013624 5.46001 1.56291 0.02399 0.000829 -0.000453 -0.009499 4.07339 3.96410 0.01383 0.000455 -0.001305 -0.012889 12.38805 7.16081 2.31619 0.002385 -0.000654 -0.006652 11.00360 4.75744 2.31449 0.005220 -0.001304 -0.017342 9.61851 7.16391 2.31158 0.003305 0.000676 -0.009674 13.77444 4.76008 2.30651 0.000033 -0.000153 -0.009124 11.00355 9.56113 2.32227 0.001662 0.000724 -0.007399 4.07657 2.36154 2.31636 -0.001352 0.000668 -0.011317 8.23388 9.56590 2.31273 -0.001456 0.004889 -0.016843 12.39246 2.35813 2.32100 -0.004081 0.002275 -0.009355 8.23115 4.76029 2.30938 -0.002181 -0.002555 -0.014351 6.84352 7.16079 2.31240 -0.002157 0.001359 -0.007120 5.45818 4.75932 2.30448 -0.005250 -0.000285 -0.019075 15.16046 7.15894 2.31619 0.000590 0.000153 -0.004057 9.61864 2.35619 2.32054 -0.001143 0.001422 -0.009441 13.77374 9.56042 2.32563 0.001969 -0.000550 -0.005691 6.84551 2.35888 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-0.096445 5.45600 1.54322 6.88150 -0.001277 -0.002661 -0.012099 4.05292 3.93648 6.83620 -0.004532 -0.006865 -0.017594 8.23085 1.54809 6.88562 0.000380 -0.001419 -0.023922 5.45266 6.34713 6.84957 -0.001206 0.000414 -0.003286 15.15313 8.75386 6.88964 -0.002534 -0.000503 -0.009298 13.75236 6.35822 6.84066 -0.001121 -0.002453 -0.004454 12.38361 8.75542 6.88342 -0.000065 -0.001767 -0.008876 2.67966 1.54440 6.88096 -0.001111 -0.000524 -0.012500 12.37849 3.94939 6.87386 0.000324 -0.000553 -0.011585 10.99846 1.54870 6.88772 -0.002287 0.003740 -0.014172 9.62340 3.94707 6.86563 0.026292 0.001546 -0.090446 9.61595 8.75676 6.87632 -0.005304 -0.002003 -0.015215 8.24527 6.37326 6.81397 -0.000876 -0.033211 0.072657 6.84593 8.75584 6.88141 0.002495 -0.004904 -0.013276 11.00049 6.35331 6.87354 -0.002484 -0.001724 -0.010122 8.20078 3.96202 9.49421 -0.219497 0.579253 -0.710414 8.26868 5.44459 8.76471 -0.243763 -0.078200 0.360227 5.54410 4.88756 9.60314 -0.033955 0.039062 0.097569 4.69354 6.19211 9.59238 -0.094166 0.019282 0.136295 7.75685 4.88311 9.45574 0.358148 0.272682 -1.495838 4.73152 5.28994 9.22517 0.121989 0.106191 0.043526 8.50259 3.25849 10.91441 -0.069272 -0.099732 1.200752 6.39058 4.40651 11.55994 -0.277523 -0.035679 0.351061 7.83463 4.48318 11.43999 0.481507 -0.744888 0.783020 ----------------------------------------------------------------------------------- total drift: -0.000406 -0.000053 0.011973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4609377076 eV energy without entropy= -454.4594027751 energy(sigma->0) = -454.46042606 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.792 9 0.376 0.215 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.197 7.836 41 0.366 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.197 7.836 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.219 7.806 50 0.375 0.213 7.205 7.793 51 0.368 0.213 7.210 7.791 52 0.375 0.214 7.203 7.792 53 0.363 0.216 7.207 7.785 54 0.374 0.213 7.206 7.793 55 0.376 0.215 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 0.217 7.211 7.804 61 0.376 0.216 7.201 7.793 62 0.385 0.228 7.217 7.830 63 0.374 0.214 7.204 7.792 64 0.375 0.216 7.203 7.793 65 1.107 0.702 0.374 2.182 66 1.112 0.633 0.313 2.058 67 1.156 0.636 0.348 2.139 68 1.177 0.628 0.352 2.157 69 0.150 0.637 0.000 0.787 70 0.148 0.639 0.000 0.786 71 0.154 0.627 0.000 0.780 72 0.154 0.626 0.000 0.781 73 0.525 0.684 0.106 1.315 -------------------------------------------------- tot 29.37 21.43 462.36 513.16 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): 5532.861 User time (sec): 4620.076 System time (sec): 912.786 Elapsed time (sec): 5537.812 Maximum memory used (kb): 219564. Average memory used (kb): N/A Minor page faults: 165297 Major page faults: 0 Voluntary context switches: 2753