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 2024.09.27 14:42:10 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 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 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 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 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 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 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 21 2.80 17 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 2.78 26 2.80 27 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 2.78 27 2.79 25 2.79 31 2.81 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 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.76 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 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 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 2.77 31 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 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 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 35 2.77 21 2.77 23 2.77 22 2.77 46 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 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 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 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 34 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 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.73 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 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 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 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 36 2.77 58 2.77 40 2.77 54 2.77 51 2.79 53 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 2.82 58 0.911 0.411 0.237- 60 2.75 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 2.77 57 2.77 63 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 66 2.78 62 2.79 44 2.80 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 0.663 0.235- 66 2.18 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 59 2.77 62 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 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.566 0.375 0.328- 71 1.20 66 1.94 66 0.456 0.559 0.302- 69 0.98 65 1.94 62 2.18 49 2.73 60 2.78 67 0.247 0.506 0.330- 70 0.99 68 1.56 68 0.104 0.645 0.329- 70 0.97 67 1.56 69 0.429 0.537 0.331- 66 0.98 70 0.151 0.550 0.317- 68 0.97 67 0.99 71 0.606 0.349 0.368- 65 1.20 72 0.331 0.477 0.393- 73 0.466 0.464 0.394- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660748940 0.663049180 0.000704130 0.410981300 0.913068820 0.000542970 0.410945810 0.663137780 0.000746610 0.160771440 0.913099770 0.000961730 0.910710820 0.412925920 0.000739430 0.911098190 0.162722490 0.001062520 0.661009480 0.412930120 0.000831420 0.160990260 0.162979300 0.000707650 0.910805640 0.913041560 0.001107270 0.910518760 0.663205180 0.000594760 0.660726850 0.912991970 0.000782410 0.160774860 0.663116460 0.000615750 0.661000040 0.162721320 0.000932880 0.411137210 0.412809390 0.000739020 0.411022770 0.162805260 0.000889180 0.160921370 0.412844930 0.000592920 0.744341760 0.745849410 0.079784280 0.744689850 0.495495580 0.079820040 0.494442470 0.746159920 0.079687040 0.994359780 0.495752980 0.079409680 0.494567520 0.995738240 0.079972690 0.244754410 0.245886560 0.079836270 0.244618940 0.996238800 0.079687730 0.995007800 0.245429060 0.079911820 0.494637930 0.495735810 0.079630230 0.244289680 0.745824270 0.079683310 0.244549930 0.495559280 0.079418530 0.994533500 0.745616820 0.079780770 0.744965180 0.245252550 0.079931060 0.744368900 0.995710210 0.080101680 0.494604930 0.245651450 0.079938000 0.994894710 0.995096460 0.080397400 0.328465850 0.328256890 0.157455330 0.077803160 0.578206750 0.156742260 0.077779820 0.328196290 0.157369240 0.827895080 0.578045990 0.157281570 0.578113420 0.078675470 0.157903780 0.577966550 0.828639680 0.157714160 0.327828650 0.078973180 0.157731050 0.827706760 0.829214270 0.157561460 0.578675360 0.578308950 0.157215090 0.579313300 0.328055750 0.157341280 0.328087190 0.578608360 0.156850180 0.828881630 0.327477010 0.157657340 0.327226330 0.830190090 0.157089560 0.077931090 0.078530170 0.157913100 0.078378280 0.827961880 0.158115000 0.828459960 0.078221440 0.158055230 0.412717840 0.409877620 0.235520500 0.411656390 0.160530210 0.237013430 0.160118480 0.410052960 0.235416780 0.661893940 0.160945340 0.237141110 0.161454310 0.660981780 0.235895430 0.910934130 0.911606880 0.237278180 0.909423970 0.662139840 0.235481850 0.661139840 0.911682500 0.237066550 0.161178640 0.160807890 0.237009630 0.910828130 0.411224370 0.236758870 0.911463780 0.161126460 0.237319350 0.662571840 0.411069870 0.236690600 0.411328890 0.912029550 0.236885680 0.411977820 0.663362550 0.235064030 0.161477500 0.912012230 0.237077760 0.661415350 0.661785620 0.236827050 0.566029940 0.374734970 0.328424060 0.456424480 0.559143660 0.301579750 0.246607470 0.505768370 0.329867300 0.103579210 0.644650160 0.329209820 0.428803530 0.537239930 0.330986010 0.151387940 0.550050270 0.317289030 0.605879120 0.348609600 0.367623670 0.331489410 0.476997010 0.392825810 0.466078770 0.463880790 0.393992380 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66074894 0.66304918 0.00070413 0.41098130 0.91306882 0.00054297 0.41094581 0.66313778 0.00074661 0.16077144 0.91309977 0.00096173 0.91071082 0.41292592 0.00073943 0.91109819 0.16272249 0.00106252 0.66100948 0.41293012 0.00083142 0.16099026 0.16297930 0.00070765 0.91080564 0.91304156 0.00110727 0.91051876 0.66320518 0.00059476 0.66072685 0.91299197 0.00078241 0.16077486 0.66311646 0.00061575 0.66100004 0.16272132 0.00093288 0.41113721 0.41280939 0.00073902 0.41102277 0.16280526 0.00088918 0.16092137 0.41284493 0.00059292 0.74434176 0.74584941 0.07978428 0.74468985 0.49549558 0.07982004 0.49444247 0.74615992 0.07968704 0.99435978 0.49575298 0.07940968 0.49456752 0.99573824 0.07997269 0.24475441 0.24588656 0.07983627 0.24461894 0.99623880 0.07968773 0.99500780 0.24542906 0.07991182 0.49463793 0.49573581 0.07963023 0.24428968 0.74582427 0.07968331 0.24454993 0.49555928 0.07941853 0.99453350 0.74561682 0.07978077 0.74496518 0.24525255 0.07993106 0.74436890 0.99571021 0.08010168 0.49460493 0.24565145 0.07993800 0.99489471 0.99509646 0.08039740 0.32846585 0.32825689 0.15745533 0.07780316 0.57820675 0.15674226 0.07777982 0.32819629 0.15736924 0.82789508 0.57804599 0.15728157 0.57811342 0.07867547 0.15790378 0.57796655 0.82863968 0.15771416 0.32782865 0.07897318 0.15773105 0.82770676 0.82921427 0.15756146 0.57867536 0.57830895 0.15721509 0.57931330 0.32805575 0.15734128 0.32808719 0.57860836 0.15685018 0.82888163 0.32747701 0.15765734 0.32722633 0.83019009 0.15708956 0.07793109 0.07853017 0.15791310 0.07837828 0.82796188 0.15811500 0.82845996 0.07822144 0.15805523 0.41271784 0.40987762 0.23552050 0.41165639 0.16053021 0.23701343 0.16011848 0.41005296 0.23541678 0.66189394 0.16094534 0.23714111 0.16145431 0.66098178 0.23589543 0.91093413 0.91160688 0.23727818 0.90942397 0.66213984 0.23548185 0.66113984 0.91168250 0.23706655 0.16117864 0.16080789 0.23700963 0.91082813 0.41122437 0.23675887 0.91146378 0.16112646 0.23731935 0.66257184 0.41106987 0.23669060 0.41132889 0.91202955 0.23688568 0.41197782 0.66336255 0.23506403 0.16147750 0.91201223 0.23707776 0.66141535 0.66178562 0.23682705 0.56602994 0.37473497 0.32842406 0.45642448 0.55914366 0.30157975 0.24660747 0.50576837 0.32986730 0.10357921 0.64465016 0.32920982 0.42880353 0.53723993 0.33098601 0.15138794 0.55005027 0.31728903 0.60587912 0.34860960 0.36762367 0.33148941 0.47699701 0.39282581 0.46607877 0.46388079 0.39399238 position of ions in cartesian coordinates (Angst): 11.00123608 6.36629078 0.02045667 9.61805865 8.76686344 0.01577459 8.23218518 6.36714148 0.02169082 6.84417879 8.76716061 0.02794058 12.38599261 3.96472322 0.02148223 11.00329737 1.56238590 0.03086877 9.61760238 3.96476354 0.02415476 2.68835019 1.56485167 0.02055894 15.15940946 8.76660170 0.03216886 13.77127360 6.36778862 0.01727921 12.38653630 8.76612556 0.02273090 5.45844696 6.36693678 0.01788902 8.23047798 1.56237466 0.02710241 6.84662452 3.96360435 0.02147031 5.45947057 1.56318062 0.02583282 4.07270381 3.96394559 0.01722576 12.38702008 7.16130020 2.31792579 11.00305561 4.75751881 2.31896470 9.61813321 7.16428157 2.31510073 13.77254777 4.75999024 2.30704275 11.00304434 9.56061688 2.32339955 4.07662703 2.36088874 2.31943622 8.23466453 9.56542302 2.31512078 12.39207439 2.35649603 2.32163113 8.23208695 4.75982538 2.31345026 6.84285386 7.16105882 2.31499237 5.45840799 4.75813043 2.30729987 15.15958126 7.15906698 2.31782381 9.61889867 2.35480127 2.32219010 13.77241160 9.56034775 2.32714702 6.84539117 2.35863132 2.32239172 16.54656364 9.55445480 2.33573840 5.46134303 3.15177045 4.57445715 4.06785545 5.55167311 4.55374074 2.68167643 3.15118860 4.57195602 12.38315758 5.55012957 4.56940900 6.84561851 0.75540538 4.58748570 11.00137859 7.95621398 4.58197678 4.07238691 0.75826386 4.58246748 13.77340827 7.96173093 4.57754048 9.62154144 5.55265439 4.56747760 8.24134834 3.14983920 4.57114372 6.84495550 5.55552918 4.55687608 11.00507897 3.14428241 4.58032602 8.23004174 7.97110030 4.56383065 1.29934212 0.75401028 4.58775647 5.45873660 7.94970606 4.59362215 9.61866840 0.75104600 4.59188569 6.84789669 3.93545486 6.84243864 5.45388383 1.54133664 6.88581186 4.04832511 3.93713839 6.83942533 8.23054350 1.54532253 6.88952127 5.45414646 6.34644057 6.85333126 15.15288094 8.75282657 6.89350349 13.75323012 6.35755972 6.84131577 12.38385610 8.75355264 6.88735512 2.67840164 1.54400280 6.88570146 12.37786076 3.94838572 6.87841628 10.99850312 1.54706156 6.89469957 9.62461191 3.94690229 6.87643287 9.61615120 8.75688485 6.88210041 8.24487297 6.36929962 6.82917709 6.84597809 8.75671855 6.88768080 11.00162002 6.35415867 6.88039707 8.35284095 3.59803142 9.54151116 8.15991648 5.36863816 8.76161920 5.53781330 4.85615337 9.58344076 4.72195757 6.18963192 9.56433938 7.73226359 5.15832870 9.61594199 4.72759846 5.28132765 9.21801168 8.64982013 3.34718774 10.68035439 6.31939822 4.57990412 11.41253735 7.73886775 4.45396825 11.44642902 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4223810E+04 (-0.2538165E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14367.208897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007308 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962241 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -404078.10091164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44010006 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00371747 eigenvalues EBANDS = 2477.83237947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.81016295 eV energy without entropy = 4223.81388042 energy(sigma->0) = 4223.81140211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4325457E+04 (-0.3922897E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14367.208897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007308 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962241 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -404078.10091164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44010006 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00010914 eigenvalues EBANDS = -1847.62799496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.64660314 eV energy without entropy = -101.64649400 energy(sigma->0) = -101.64656676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3238829E+03 (-0.3026475E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14367.208897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007308 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962241 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -404078.10091164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44010006 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00899677 eigenvalues EBANDS = -2171.51997642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.52947870 eV energy without entropy = -425.53847546 energy(sigma->0) = -425.53247762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8662523E+01 (-0.8550549E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14367.208897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007308 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962241 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -404078.10091164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44010006 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01051228 eigenvalues EBANDS = -2180.18401535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.19200212 eV energy without entropy = -434.20251440 energy(sigma->0) = -434.19550622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2943973E+00 (-0.2936525E+00) number of electron 674.0000010 magnetization 69.8652094 augmentation part 188.2615737 magnetization 53.6673420 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14367.208897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98466E+01 rms(broyden)= 0.98462E+01 rms(prec ) = 0.99247E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962241 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -404078.10091164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44010006 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01053846 eigenvalues EBANDS = -2180.47843883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.48639942 eV energy without entropy = -434.49693788 energy(sigma->0) = -434.48991224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.4586190E+02 (-0.1084579E+02) number of electron 674.0000010 magnetization 67.6220291 augmentation part 199.9429731 magnetization 50.3886803 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.883636 electrons x Angstroem Tr[quadrupol] -14354.303707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022843 eV added-field ion interaction 7.481493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76740E+01 rms(broyden)= 0.76730E+01 rms(prec ) = 0.83650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7880 0.7880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11096535 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403239.73724902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18935358 PAW double counting = 51947.55526863 -50239.43057364 entropy T*S EENTRO = -0.00257143 eigenvalues EBANDS = -2895.44045651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62449663 eV energy without entropy = -388.62192521 energy(sigma->0) = -388.62363949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.4174586E+03 (-0.4171326E+02) number of electron 674.0000009 magnetization 66.2976303 augmentation part 181.6615824 magnetization 46.6724826 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.705426 electrons x Angstroem Tr[quadrupol] -14371.822005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.315379 eV added-field ion interaction -136.798478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15080E+02 rms(broyden)= 0.15079E+02 rms(prec ) = 0.20449E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5289 0.9277 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1215.53845785 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -404037.50119408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.00701892 PAW double counting = 55138.85292403 -53456.65942406 entropy T*S EENTRO = -0.00292407 eigenvalues EBANDS = -2333.44874836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -806.08312338 eV energy without entropy = -806.08019930 energy(sigma->0) = -806.08214868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9993 total energy-change (2. order) : 0.3213877E+03 (-0.1016776E+02) number of electron 674.0000010 magnetization 62.9377130 augmentation part 194.9103385 magnetization 52.5435525 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.120410 electrons x Angstroem Tr[quadrupol] -14371.873082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036724 eV added-field ion interaction 29.543398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86279E+01 rms(broyden)= 0.86275E+01 rms(prec ) = 0.97161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5963 1.3120 0.3315 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.15898854 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403883.52984396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.94269254 PAW double counting = 56854.40099135 -55194.00648701 entropy T*S EENTRO = 0.01223865 eigenvalues EBANDS = -2310.80474880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.69540227 eV energy without entropy = -484.70764092 energy(sigma->0) = -484.69948182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.6247769E+02 (-0.7469626E+01) number of electron 674.0000010 magnetization 59.8115441 augmentation part 200.1643278 magnetization 51.1462728 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.741582 electrons x Angstroem Tr[quadrupol] -14348.329517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016089 eV added-field ion interaction -23.979505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61204E+01 rms(broyden)= 0.61202E+01 rms(prec ) = 0.83625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.7517 0.6472 0.3274 0.1158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.65672092 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403149.06061356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.40946907 PAW double counting = 60026.37699479 -58401.33810135 entropy T*S EENTRO = -0.00183546 eigenvalues EBANDS = -2900.39110938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.21770856 eV energy without entropy = -422.21587310 energy(sigma->0) = -422.21709674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) : 0.5653312E+02 (-0.3045610E+01) number of electron 674.0000010 magnetization 57.5856184 augmentation part 200.0600587 magnetization 42.7946453 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.209713 electrons x Angstroem Tr[quadrupol] -14375.020282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042812 eV added-field ion interaction -39.116821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23059E+01 rms(broyden)= 0.23057E+01 rms(prec ) = 0.25834E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 1.9604 0.6227 0.6227 0.3138 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.49268172 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403784.40705768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.32623037 PAW double counting = 60976.34432398 -59350.22921984 entropy T*S EENTRO = -0.03035792 eigenvalues EBANDS = -2200.31195904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.68459199 eV energy without entropy = -365.65423408 energy(sigma->0) = -365.67447269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) :-0.2486046E+01 (-0.1439270E+01) number of electron 674.0000010 magnetization 56.3842054 augmentation part 201.4418483 magnetization 41.3742352 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.013507 electrons x Angstroem Tr[quadrupol] -14369.893599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.477049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22035E+01 rms(broyden)= 0.22030E+01 rms(prec ) = 0.23815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 2.0876 0.5736 0.5736 0.1170 0.3061 0.5073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17526000 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403633.66342464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.21392039 PAW double counting = 61635.45719442 -60016.24530912 entropy T*S EENTRO = -0.00484591 eigenvalues EBANDS = -2382.23419956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.17063801 eV energy without entropy = -368.16579210 energy(sigma->0) = -368.16902271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.5388512E+00 (-0.3929694E+00) number of electron 674.0000010 magnetization 54.7324908 augmentation part 201.2834526 magnetization 37.7885483 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.417726 electrons x Angstroem Tr[quadrupol] -14370.082505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005105 eV added-field ion interaction 17.246407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16485E+01 rms(broyden)= 0.16484E+01 rms(prec ) = 0.19721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6819 2.1332 0.6712 0.6712 0.5864 0.1170 0.3228 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.89361655 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403639.27160466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71654571 PAW double counting = 61850.44275945 -60232.28873906 entropy T*S EENTRO = 0.00449778 eigenvalues EBANDS = -2393.33733140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.70948921 eV energy without entropy = -368.71398700 energy(sigma->0) = -368.71098848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.3780248E+01 (-0.2547494E+00) number of electron 674.0000010 magnetization 53.4066038 augmentation part 200.9754556 magnetization 37.5598601 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.423344 electrons x Angstroem Tr[quadrupol] -14366.430084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005243 eV added-field ion interaction 13.689081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13471E+01 rms(broyden)= 0.13470E+01 rms(prec ) = 0.14328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 2.0076 0.8306 0.8306 0.5633 0.5633 0.1170 0.2813 0.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.33615236 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403598.81529753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.81042581 PAW double counting = 61966.08873519 -60348.00851988 entropy T*S EENTRO = -0.00201233 eigenvalues EBANDS = -2431.02998753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.48973750 eV energy without entropy = -372.48772517 energy(sigma->0) = -372.48906672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) :-0.4583586E+01 (-0.2050999E+00) number of electron 674.0000010 magnetization 52.1497547 augmentation part 200.7377037 magnetization 36.0187797 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.297090 electrons x Angstroem Tr[quadrupol] -14365.478125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002582 eV added-field ion interaction 6.947393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12728E+01 rms(broyden)= 0.12728E+01 rms(prec ) = 0.13836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6591 1.8919 0.9690 0.9690 0.5856 0.5856 0.1170 0.2950 0.2593 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59712522 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403591.52100814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.84333336 PAW double counting = 61781.52203797 -60160.60809255 entropy T*S EENTRO = -0.00125400 eigenvalues EBANDS = -2436.03623200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.07332372 eV energy without entropy = -377.07206972 energy(sigma->0) = -377.07290572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.2878930E+01 (-0.1176887E+00) number of electron 674.0000010 magnetization 49.3110719 augmentation part 200.5283183 magnetization 33.6234847 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.277979 electrons x Angstroem Tr[quadrupol] -14366.071915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002261 eV added-field ion interaction 4.012334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99065E+00 rms(broyden)= 0.99063E+00 rms(prec ) = 0.10457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.6570 1.3026 1.3026 0.5799 0.5799 0.5666 0.1170 0.3117 0.3117 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66238850 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403611.99404736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.85512706 PAW double counting = 61632.53057302 -60009.46268207 entropy T*S EENTRO = -0.00234122 eigenvalues EBANDS = -2415.67203764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.95225329 eV energy without entropy = -379.94991207 energy(sigma->0) = -379.95147289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) :-0.6207096E+01 (-0.1795153E+00) number of electron 674.0000010 magnetization 47.4653883 augmentation part 200.3774064 magnetization 32.3206011 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.472777 electrons x Angstroem Tr[quadrupol] -14365.666431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006539 eV added-field ion interaction 5.413454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85512E+00 rms(broyden)= 0.85509E+00 rms(prec ) = 0.89284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 1.7691 1.7691 0.9208 0.6009 0.6009 0.7401 0.1170 0.3882 0.3072 0.2936 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05922996 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403615.46627071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.50845538 PAW double counting = 61681.49315870 -60058.95186970 entropy T*S EENTRO = -0.00272757 eigenvalues EBANDS = -2414.93009206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.15934959 eV energy without entropy = -386.15662202 energy(sigma->0) = -386.15844040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.3099315E+01 (-0.7030701E-01) number of electron 674.0000010 magnetization 45.1389666 augmentation part 200.3607826 magnetization 30.3047310 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.492705 electrons x Angstroem Tr[quadrupol] -14365.684416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007102 eV added-field ion interaction 20.342027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64135E+00 rms(broyden)= 0.64132E+00 rms(prec ) = 0.66169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 1.8986 1.8986 0.9110 0.9110 0.6213 0.6213 0.5373 0.1170 0.3108 0.2852 0.2852 0.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.98724031 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403606.80031497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.06497691 PAW double counting = 61710.44828891 -60088.53156746 entropy T*S EENTRO = -0.00321155 eigenvalues EBANDS = -2438.55484295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.25866439 eV energy without entropy = -389.25545285 energy(sigma->0) = -389.25759388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.3501613E+01 (-0.6614418E-01) number of electron 674.0000010 magnetization 42.2162220 augmentation part 200.3874552 magnetization 28.2440244 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.457640 electrons x Angstroem Tr[quadrupol] -14365.773414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006127 eV added-field ion interaction 24.355984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62793E+00 rms(broyden)= 0.62793E+00 rms(prec ) = 0.66598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 2.0967 2.0967 1.0807 1.0807 0.5955 0.5955 0.5892 0.5892 0.1170 0.3093 0.3093 0.2500 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.00217170 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403601.36679442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.61129458 PAW double counting = 61668.38899484 -60046.52115641 entropy T*S EENTRO = -0.01484840 eigenvalues EBANDS = -2448.99070555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.76027725 eV energy without entropy = -392.74542886 energy(sigma->0) = -392.75532779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.3229505E+01 (-0.9483533E-01) number of electron 674.0000010 magnetization 38.3800343 augmentation part 200.3642349 magnetization 25.6537219 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.440834 electrons x Angstroem Tr[quadrupol] -14366.245133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005685 eV added-field ion interaction 23.461568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64783E+00 rms(broyden)= 0.64782E+00 rms(prec ) = 0.68061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 2.7961 2.0771 1.2841 1.2841 0.5935 0.5935 0.6283 0.6283 0.1170 0.3130 0.3130 0.2073 0.2564 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.10819773 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403611.74423208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.60884099 PAW double counting = 61604.05762665 -59981.83928673 entropy T*S EENTRO = -0.01783679 eigenvalues EBANDS = -2439.29385816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.98978197 eV energy without entropy = -395.97194518 energy(sigma->0) = -395.98383638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12040 total energy-change (2. order) :-0.3598121E+01 (-0.1229264E+00) number of electron 674.0000010 magnetization 35.4518711 augmentation part 200.3070211 magnetization 24.0642311 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.408421 electrons x Angstroem Tr[quadrupol] -14367.170035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004880 eV added-field ion interaction 21.736530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53840E+00 rms(broyden)= 0.53838E+00 rms(prec ) = 0.55409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8392 3.3567 2.1689 1.3857 1.3857 0.6001 0.6001 0.6290 0.6290 0.4344 0.1170 0.3012 0.3012 0.2622 0.2085 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.38396501 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403632.00064896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.21036821 PAW double counting = 61522.00662391 -59899.21124745 entropy T*S EENTRO = -0.01534037 eigenvalues EBANDS = -2419.09239021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.58790345 eV energy without entropy = -399.57256308 energy(sigma->0) = -399.58278999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.2875334E+01 (-0.6667207E-01) number of electron 674.0000010 magnetization 29.2141758 augmentation part 200.1991594 magnetization 18.8218914 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.345231 electrons x Angstroem Tr[quadrupol] -14368.063383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003487 eV added-field ion interaction 18.373513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46411E+00 rms(broyden)= 0.46410E+00 rms(prec ) = 0.47343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 4.3082 2.3428 1.5020 1.5020 0.6049 0.6049 0.7034 0.7034 0.5529 0.1170 0.3396 0.3086 0.3086 0.2516 0.2089 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.02234107 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403650.98820676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.03471824 PAW double counting = 61457.60011333 -59834.24857752 entropy T*S EENTRO = -0.01256070 eigenvalues EBANDS = -2398.00183196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.46323789 eV energy without entropy = -402.45067720 energy(sigma->0) = -402.45905099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13157 total energy-change (2. order) :-0.5468932E+01 (-0.2219852E+00) number of electron 674.0000010 magnetization 24.5974181 augmentation part 199.9709905 magnetization 16.7128981 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.106582 electrons x Angstroem Tr[quadrupol] -14370.164379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction 5.036394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48474E+00 rms(broyden)= 0.48472E+00 rms(prec ) = 0.51557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 5.1134 2.4141 1.5558 1.5558 0.7371 0.7371 0.6052 0.6052 0.4911 0.4911 0.1170 0.3058 0.3058 0.2752 0.2640 0.2077 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.68837646 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403690.34950723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61134321 PAW double counting = 61328.36691491 -59704.05334433 entropy T*S EENTRO = -0.02241258 eigenvalues EBANDS = -2347.30430660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.93216976 eV energy without entropy = -407.90975718 energy(sigma->0) = -407.92469890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12297 total energy-change (2. order) :-0.2177021E+01 (-0.9211922E-01) number of electron 674.0000010 magnetization 23.3094210 augmentation part 199.9131025 magnetization 17.4378841 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.102325 electrons x Angstroem Tr[quadrupol] -14371.961980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction -4.224649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51450E+00 rms(broyden)= 0.51449E+00 rms(prec ) = 0.55862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 5.1734 2.4203 1.5630 1.5630 0.7346 0.7346 0.6056 0.6056 0.4838 0.4838 0.1170 0.3080 0.3080 0.2632 0.2632 0.2064 0.1999 0.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42735979 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403716.39825500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87850988 PAW double counting = 61249.47639963 -59624.86305374 entropy T*S EENTRO = -0.02916748 eigenvalues EBANDS = -2312.73175027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10919079 eV energy without entropy = -410.08002331 energy(sigma->0) = -410.09946830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.1975696E+00 (-0.8644276E-02) number of electron 674.0000010 magnetization 23.3781119 augmentation part 199.8981708 magnetization 18.1398039 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.160889 electrons x Angstroem Tr[quadrupol] -14372.592645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000757 eV added-field ion interaction -6.162488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49269E+00 rms(broyden)= 0.49269E+00 rms(prec ) = 0.52832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 5.1341 2.4100 1.5542 1.5542 0.7456 0.7456 0.6046 0.6046 0.5040 0.5040 0.2673 0.1170 0.3042 0.3042 0.2823 0.2670 0.2048 0.2048 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.48906965 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403724.36214805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75113609 PAW double counting = 61234.26151885 -59609.65627026 entropy T*S EENTRO = -0.02890954 eigenvalues EBANDS = -2302.89192356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30676041 eV energy without entropy = -410.27785087 energy(sigma->0) = -410.29712390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11079 total energy-change (2. order) : 0.2280135E-01 (-0.1395310E-02) number of electron 674.0000010 magnetization 23.7298915 augmentation part 199.8994877 magnetization 18.4547091 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.159608 electrons x Angstroem Tr[quadrupol] -14372.598819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000745 eV added-field ion interaction -5.637224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49177E+00 rms(broyden)= 0.49177E+00 rms(prec ) = 0.52857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 5.1710 2.4097 1.5523 1.5523 0.4890 0.7517 0.7517 0.6045 0.6045 0.4964 0.4964 0.1170 0.3058 0.3058 0.2700 0.2700 0.2035 0.2035 0.1941 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01434548 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403723.90147826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77135443 PAW double counting = 61235.11034237 -59610.50905639 entropy T*S EENTRO = -0.02903213 eigenvalues EBANDS = -2303.87120097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28395906 eV energy without entropy = -410.25492693 energy(sigma->0) = -410.27428168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.1061089E+00 (-0.9784642E-03) number of electron 674.0000010 magnetization 25.5870464 augmentation part 199.9163461 magnetization 20.0730890 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.132069 electrons x Angstroem Tr[quadrupol] -14372.447726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction -4.664559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47700E+00 rms(broyden)= 0.47700E+00 rms(prec ) = 0.49891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 5.3272 2.3667 1.9279 1.5815 1.5815 0.7843 0.7843 0.6020 0.6020 0.5955 0.5955 0.5202 0.1170 0.3557 0.3078 0.3078 0.2621 0.2621 0.2083 0.1974 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98724521 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403720.27975629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83348759 PAW double counting = 61233.42622728 -59608.77199290 entropy T*S EENTRO = -0.03112950 eigenvalues EBANDS = -2308.47269795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17785014 eV energy without entropy = -410.14672065 energy(sigma->0) = -410.16747365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14326 total energy-change (2. order) : 0.2289843E-01 (-0.1173944E-01) number of electron 674.0000010 magnetization 28.5287721 augmentation part 199.9322089 magnetization 22.0639414 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.003082 electrons x Angstroem Tr[quadrupol] -14371.484579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.118062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53624E+00 rms(broyden)= 0.53623E+00 rms(prec ) = 0.55010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 5.2991 3.0734 2.3643 1.5757 1.5757 0.8123 0.8123 0.6016 0.6016 0.6039 0.6039 0.4894 0.4180 0.1170 0.3005 0.3005 0.2945 0.2642 0.2409 0.2091 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77037621 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403699.27333547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81835908 PAW double counting = 61252.19767778 -59627.54235575 entropy T*S EENTRO = -0.02843750 eigenvalues EBANDS = -2334.22800247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15495171 eV energy without entropy = -410.12651421 energy(sigma->0) = -410.14547254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14004 total energy-change (2. order) : 0.6411711E+00 (-0.8825849E-02) number of electron 674.0000010 magnetization 31.2105952 augmentation part 199.9674996 magnetization 23.2343026 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.126669 electrons x Angstroem Tr[quadrupol] -14370.033971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction 5.229701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55712E+00 rms(broyden)= 0.55712E+00 rms(prec ) = 0.57506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 5.3320 4.4821 2.3768 1.5470 1.5470 0.8156 0.8156 0.6074 0.6074 0.5986 0.5986 0.4852 0.4852 0.4727 0.1170 0.3084 0.3084 0.3132 0.2497 0.2461 0.2085 0.1962 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88154640 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403671.74418857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50384089 PAW double counting = 61274.68240885 -59649.99026563 entropy T*S EENTRO = -0.01776544 eigenvalues EBANDS = -2366.96012355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51378064 eV energy without entropy = -409.49601520 energy(sigma->0) = -409.50785882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12846 total energy-change (2. order) : 0.5072134E+00 (-0.5110475E-02) number of electron 674.0000010 magnetization 31.7298264 augmentation part 199.9864792 magnetization 22.6540007 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.200304 electrons x Angstroem Tr[quadrupol] -14368.957262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction 8.269831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60721E+00 rms(broyden)= 0.60720E+00 rms(prec ) = 0.62332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 5.3199 4.5686 2.3782 1.5458 1.5458 0.8131 0.8131 0.6088 0.6088 0.5997 0.5997 0.4873 0.4873 0.4768 0.1170 0.3083 0.3083 0.3139 0.2488 0.2473 0.2084 0.1962 0.1888 0.0250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.92097199 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403652.50783320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19793899 PAW double counting = 61286.25958640 -59661.45159020 entropy T*S EENTRO = -0.00924608 eigenvalues EBANDS = -2389.54716150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00656719 eV energy without entropy = -408.99732110 energy(sigma->0) = -409.00348516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.1903296E-01 (-0.3475325E-03) number of electron 674.0000010 magnetization 21.5703200 augmentation part 199.9894376 magnetization 12.3334513 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.214095 electrons x Angstroem Tr[quadrupol] -14368.780918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction 8.839238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61699E+00 rms(broyden)= 0.61699E+00 rms(prec ) = 0.63146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9987 6.9930 2.1663 2.1663 2.2688 1.5977 1.5977 0.9177 0.9177 0.6081 0.6081 0.5920 0.5920 0.5460 0.5293 0.5293 0.1170 0.3071 0.3071 0.3137 0.2500 0.2500 0.2085 0.1910 0.1977 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49021125 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403649.62109216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.25161753 PAW double counting = 61288.87631069 -59664.03918781 entropy T*S EENTRO = -0.00917227 eigenvalues EBANDS = -2393.06698787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98753423 eV energy without entropy = -408.97836196 energy(sigma->0) = -408.98447681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17024 total energy-change (2. order) :-0.1965772E+01 (-0.4324493E-01) number of electron 674.0000010 magnetization 9.5507960 augmentation part 199.9676432 magnetization 4.8399504 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.094978 electrons x Angstroem Tr[quadrupol] -14372.403536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction -3.637944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66925E+00 rms(broyden)= 0.66923E+00 rms(prec ) = 0.69223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 9.7105 2.7749 2.7749 2.2457 1.6323 1.6323 0.9996 0.9996 0.6080 0.6080 0.6323 0.6323 0.5607 0.5607 0.5497 0.1170 0.3314 0.3077 0.3077 0.2855 0.2538 0.2342 0.2086 0.1951 0.1951 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01410656 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403703.62518403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00233647 PAW double counting = 61229.16605170 -59604.87677456 entropy T*S EENTRO = -0.02635207 eigenvalues EBANDS = -2325.73825702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95330653 eV energy without entropy = -410.92695446 energy(sigma->0) = -410.94452251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17415 total energy-change (2. order) :-0.1043988E+01 (-0.4945966E-01) number of electron 674.0000010 magnetization 3.8638628 augmentation part 199.9320939 magnetization 2.5902682 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.402112 electrons x Angstroem Tr[quadrupol] -14376.609376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004730 eV added-field ion interaction -9.403301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47874E+00 rms(broyden)= 0.47871E+00 rms(prec ) = 0.49470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 12.4412 2.7443 2.7443 2.2295 1.6653 1.6653 0.9519 0.9519 0.6984 0.6984 0.6064 0.6064 0.5460 0.5460 0.4396 0.4396 0.1170 0.3400 0.3064 0.3064 0.2974 0.2522 0.2439 0.2086 0.1958 0.1919 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.24428316 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403757.38514995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00391553 PAW double counting = 61137.27534933 -59513.27196633 entropy T*S EENTRO = 0.01875428 eigenvalues EBANDS = -2266.01324695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99729451 eV energy without entropy = -412.01604879 energy(sigma->0) = -412.00354594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16179 total energy-change (2. order) :-0.8102405E+00 (-0.2052543E-01) number of electron 674.0000010 magnetization 5.3040882 augmentation part 199.9399890 magnetization 4.8782153 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.573204 electrons x Angstroem Tr[quadrupol] -14378.842548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009612 eV added-field ion interaction -8.273592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35329E+00 rms(broyden)= 0.35328E+00 rms(prec ) = 0.36853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 13.0464 2.6720 2.6720 2.1441 1.7343 1.7343 0.8251 0.8251 0.8197 0.8197 0.6013 0.6013 0.6315 0.5788 0.5016 0.5016 0.4357 0.1170 0.3343 0.3059 0.3059 0.2917 0.2530 0.2393 0.2086 0.1956 0.1930 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.36911098 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403783.00717387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30979039 PAW double counting = 61108.18791708 -59484.43047593 entropy T*S EENTRO = 0.00174586 eigenvalues EBANDS = -2241.36921591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80753499 eV energy without entropy = -412.80928085 energy(sigma->0) = -412.80811694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15083 total energy-change (2. order) :-0.2393100E+00 (-0.6972285E-02) number of electron 674.0000010 magnetization 7.2027386 augmentation part 199.9473769 magnetization 6.5189129 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.591815 electrons x Angstroem Tr[quadrupol] -14378.739927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010246 eV added-field ion interaction -6.776473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32595E+00 rms(broyden)= 0.32595E+00 rms(prec ) = 0.35157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 14.1748 2.8054 2.8054 1.9490 1.8672 1.8672 0.9889 0.9889 0.8914 0.8914 0.6056 0.6056 0.6344 0.6344 0.5337 0.5337 0.5236 0.1170 0.3412 0.3061 0.3061 0.2964 0.2528 0.2400 0.2086 0.2013 0.1951 0.1916 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86559486 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403777.41044136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11205512 PAW double counting = 61153.33307302 -59529.86343573 entropy T*S EENTRO = 0.00443286 eigenvalues EBANDS = -2248.21889017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04684499 eV energy without entropy = -413.05127785 energy(sigma->0) = -413.04832261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15106 total energy-change (2. order) :-0.1450428E+00 (-0.7587285E-02) number of electron 674.0000010 magnetization 5.3880977 augmentation part 199.9600651 magnetization 4.4373343 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.574608 electrons x Angstroem Tr[quadrupol] -14378.276325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009659 eV added-field ion interaction -4.865044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32916E+00 rms(broyden)= 0.32915E+00 rms(prec ) = 0.35139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 17.0649 2.7962 2.7962 2.0727 2.0727 1.6977 1.0366 1.0366 1.0176 1.0176 0.6062 0.6062 0.6330 0.6330 0.5287 0.5287 0.5183 0.1170 0.3608 0.3062 0.3062 0.3048 0.2814 0.2528 0.2404 0.2086 0.1956 0.1926 0.1829 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77761154 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403762.85331310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92249728 PAW double counting = 61214.33434310 -59591.31710359 entropy T*S EENTRO = 0.01254150 eigenvalues EBANDS = -2264.19923093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.19188779 eV energy without entropy = -413.20442930 energy(sigma->0) = -413.19606829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14399 total energy-change (2. order) :-0.4243501E+00 (-0.4756476E-02) number of electron 674.0000010 magnetization 3.3300154 augmentation part 200.0041395 magnetization 2.5907646 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.556637 electrons x Angstroem Tr[quadrupol] -14377.491118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009064 eV added-field ion interaction -26.303164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20349E+00 rms(broyden)= 0.20349E+00 rms(prec ) = 0.21464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 19.9387 2.6438 2.6438 2.2748 2.2748 1.5368 1.1799 1.1799 0.9929 0.9929 0.7050 0.7050 0.6052 0.6052 0.5524 0.5524 0.4968 0.4968 0.1170 0.3471 0.3061 0.3061 0.3082 0.2737 0.2535 0.2391 0.2086 0.1956 0.1928 0.1824 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.34008625 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403750.48347581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30548717 PAW double counting = 61246.28792094 -59623.86823353 entropy T*S EENTRO = 0.00679624 eigenvalues EBANDS = -2254.33558554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61623786 eV energy without entropy = -413.62303410 energy(sigma->0) = -413.61850328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13152 total energy-change (2. order) :-0.2428386E+00 (-0.2604203E-02) number of electron 674.0000010 magnetization 2.2836936 augmentation part 200.0547900 magnetization 1.9173825 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.541620 electrons x Angstroem Tr[quadrupol] -14376.961853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008582 eV added-field ion interaction -35.289415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14371E+00 rms(broyden)= 0.14371E+00 rms(prec ) = 0.15576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 21.4103 2.5823 2.5823 2.4018 2.4018 1.4700 1.3195 1.3195 0.9690 0.9690 0.7612 0.7612 0.6048 0.6048 0.6438 0.4999 0.4999 0.5111 0.1170 0.3824 0.3321 0.3062 0.3062 0.2984 0.2532 0.2532 0.2400 0.2086 0.1955 0.1929 0.1825 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.35431726 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403736.28255320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88772411 PAW double counting = 61243.85043218 -59621.77037679 entropy T*S EENTRO = 0.00082485 eigenvalues EBANDS = -2259.03021129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85907647 eV energy without entropy = -413.85990132 energy(sigma->0) = -413.85935142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12180 total energy-change (2. order) :-0.1492344E+00 (-0.1398430E-02) number of electron 674.0000010 magnetization 2.1352367 augmentation part 200.0994255 magnetization 1.9799488 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.519360 electrons x Angstroem Tr[quadrupol] -14376.318938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007891 eV added-field ion interaction -36.938223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11404E+00 rms(broyden)= 0.11404E+00 rms(prec ) = 0.13079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 21.7593 2.5707 2.5707 2.4455 2.4455 1.5412 1.3402 1.3402 0.9623 0.9623 0.7929 0.7929 0.6046 0.6046 0.6387 0.5043 0.5043 0.5141 0.5141 0.1170 0.3610 0.3172 0.3061 0.3061 0.2825 0.2533 0.2407 0.2407 0.2086 0.1956 0.1929 0.1824 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.70620031 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403714.55218172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57927676 PAW double counting = 61244.46181730 -59622.62426832 entropy T*S EENTRO = -0.00069377 eigenvalues EBANDS = -2278.70922783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00831085 eV energy without entropy = -414.00761708 energy(sigma->0) = -414.00807960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11084 total energy-change (2. order) :-0.1248580E+00 (-0.6428190E-03) number of electron 674.0000010 magnetization 2.0182834 augmentation part 200.1110390 magnetization 1.8806736 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.487993 electrons x Angstroem Tr[quadrupol] -14375.841709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006967 eV added-field ion interaction -36.163291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10185E+00 rms(broyden)= 0.10185E+00 rms(prec ) = 0.11162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 21.9312 2.5582 2.5582 2.5250 2.5250 1.6163 1.3695 1.3695 0.9395 0.9395 0.8687 0.8687 0.6050 0.6050 0.6262 0.6262 0.5132 0.5132 0.5418 0.3928 0.1170 0.3292 0.3055 0.3055 0.2945 0.2618 0.2551 0.2385 0.2088 0.2082 0.1956 0.1928 0.1825 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.48205713 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403700.04065148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39264003 PAW double counting = 61247.91115064 -59626.11597027 entropy T*S EENTRO = -0.00085060 eigenvalues EBANDS = -2293.89231067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13316881 eV energy without entropy = -414.13231821 energy(sigma->0) = -414.13288528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.1569322E+00 (-0.8737568E-03) number of electron 674.0000010 magnetization 1.7508726 augmentation part 200.1202461 magnetization 1.6161845 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.445380 electrons x Angstroem Tr[quadrupol] -14375.270441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005803 eV added-field ion interaction -33.005413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91287E-01 rms(broyden)= 0.91284E-01 rms(prec ) = 0.99879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 22.1207 2.7604 2.7604 2.5469 2.5469 1.7036 1.4340 1.4340 1.0774 0.9422 0.9422 0.8650 0.6053 0.6053 0.6952 0.6952 0.4997 0.4997 0.5104 0.5104 0.1170 0.3495 0.3064 0.3064 0.3152 0.2877 0.2532 0.2418 0.2416 0.2086 0.1955 0.1929 0.1825 0.1681 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.64109877 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403681.34645005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16935270 PAW double counting = 61254.11392222 -59632.35956472 entropy T*S EENTRO = -0.00106790 eigenvalues EBANDS = -2315.63815839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29010096 eV energy without entropy = -414.28903306 energy(sigma->0) = -414.28974499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12436 total energy-change (2. order) :-0.1289721E+00 (-0.1674375E-02) number of electron 674.0000010 magnetization 1.4295890 augmentation part 200.1398744 magnetization 1.3162243 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.375382 electrons x Angstroem Tr[quadrupol] -14374.259277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004122 eV added-field ion interaction -26.698157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66880E-01 rms(broyden)= 0.66877E-01 rms(prec ) = 0.75054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 22.3346 2.9926 2.9926 2.5426 2.5426 1.8835 1.4342 1.4342 1.3087 0.9570 0.9570 0.7966 0.7276 0.7276 0.6051 0.6051 0.5381 0.5381 0.4983 0.4983 0.4210 0.1170 0.3437 0.3053 0.3053 0.3092 0.2815 0.2532 0.2439 0.2396 0.2086 0.1956 0.1928 0.1824 0.1694 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.95003532 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403648.06399064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91287455 PAW double counting = 61262.90751940 -59641.22486186 entropy T*S EENTRO = -0.00165412 eigenvalues EBANDS = -2355.02976210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41907304 eV energy without entropy = -414.41741892 energy(sigma->0) = -414.41852166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12257 total energy-change (2. order) :-0.1010680E+00 (-0.1360176E-02) number of electron 674.0000010 magnetization 0.9877346 augmentation part 200.1619690 magnetization 0.9049143 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.314078 electrons x Angstroem Tr[quadrupol] -14373.210747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002886 eV added-field ion interaction -20.463840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52959E-01 rms(broyden)= 0.52956E-01 rms(prec ) = 0.55859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 22.6626 3.5488 2.5453 2.5453 2.5916 2.5916 1.4427 1.4427 1.2439 0.9516 0.9516 0.7866 0.7866 0.6051 0.6051 0.7451 0.6251 0.6251 0.5016 0.5016 0.5282 0.1170 0.3558 0.3280 0.3065 0.3065 0.2993 0.2808 0.2530 0.2428 0.2391 0.2086 0.1955 0.1929 0.1824 0.1691 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.18558890 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403614.49421250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68609294 PAW double counting = 61267.05235448 -59645.40550517 entropy T*S EENTRO = -0.00202740 eigenvalues EBANDS = -2394.67319873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52014107 eV energy without entropy = -414.51811367 energy(sigma->0) = -414.51946527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12698 total energy-change (2. order) :-0.1398833E+00 (-0.1968363E-02) number of electron 674.0000010 magnetization 0.7066272 augmentation part 200.1809479 magnetization 0.6637288 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.238882 electrons x Angstroem Tr[quadrupol] -14371.855607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction -14.138966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44220E-01 rms(broyden)= 0.44217E-01 rms(prec ) = 0.48635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 22.7829 4.7690 2.5437 2.5437 2.5829 2.5829 1.4406 1.4406 1.1496 1.0323 1.0323 0.9394 0.9394 0.7099 0.7099 0.6051 0.6051 0.5658 0.5658 0.5000 0.5000 0.4165 0.1170 0.3564 0.3187 0.3063 0.3063 0.2928 0.2749 0.2530 0.2430 0.2389 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.51167953 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403575.32136243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43047895 PAW double counting = 61266.05327703 -59644.33528235 entropy T*S EENTRO = -0.00168952 eigenvalues EBANDS = -2440.12789195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66002432 eV energy without entropy = -414.65833480 energy(sigma->0) = -414.65946115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12354 total energy-change (2. order) :-0.1126913E+00 (-0.1550190E-02) number of electron 674.0000010 magnetization 0.5514236 augmentation part 200.1944189 magnetization 0.5180596 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.174005 electrons x Angstroem Tr[quadrupol] -14370.593753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000886 eV added-field ion interaction -9.260702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37152E-01 rms(broyden)= 0.37149E-01 rms(prec ) = 0.42952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 22.6851 5.9816 2.5389 2.5389 2.6212 2.6212 1.6428 1.3968 1.3968 1.0640 1.0640 0.9408 0.9408 0.7224 0.7224 0.6051 0.6051 0.5796 0.5796 0.5003 0.5003 0.5053 0.1170 0.3869 0.3401 0.3060 0.3060 0.3081 0.2904 0.2674 0.2530 0.2430 0.2387 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.39072683 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403542.77140497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24025995 PAW double counting = 61268.91742073 -59647.14736794 entropy T*S EENTRO = -0.00141732 eigenvalues EBANDS = -2477.53169931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77271562 eV energy without entropy = -414.77129829 energy(sigma->0) = -414.77224318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12020 total energy-change (2. order) :-0.8851059E-01 (-0.1107689E-02) number of electron 674.0000010 magnetization 0.2942825 augmentation part 200.2049619 magnetization 0.2516832 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.123233 electrons x Angstroem Tr[quadrupol] -14369.456110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -6.190876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35393E-01 rms(broyden)= 0.35391E-01 rms(prec ) = 0.37674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 22.7595 7.0174 2.5415 2.5415 2.6096 2.6096 2.0379 1.4226 1.4226 1.0516 1.0516 0.9425 0.9425 0.7373 0.7373 0.6051 0.6051 0.6384 0.6384 0.5016 0.5016 0.5350 0.4564 0.1170 0.3542 0.3283 0.3064 0.3064 0.3064 0.2835 0.2626 0.2530 0.2429 0.2385 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.46099389 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403517.45990888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10264576 PAW double counting = 61278.52122017 -59656.78633217 entropy T*S EENTRO = -0.00144465 eigenvalues EBANDS = -2505.82916673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86122621 eV energy without entropy = -414.85978155 energy(sigma->0) = -414.86074466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11196 total energy-change (2. order) :-0.5127216E-01 (-0.3947890E-03) number of electron 674.0000010 magnetization -0.0080214 augmentation part 200.2070531 magnetization -0.0215311 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.110245 electrons x Angstroem Tr[quadrupol] -14368.986387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction -4.880573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30936E-01 rms(broyden)= 0.30935E-01 rms(prec ) = 0.33323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 22.9697 8.1522 2.5439 2.5439 2.7023 2.7023 2.2630 1.4471 1.4471 1.0587 1.0587 0.9422 0.9422 0.9468 0.7213 0.7213 0.6051 0.6051 0.5790 0.5790 0.5003 0.5003 0.5121 0.1170 0.3749 0.3485 0.3171 0.3060 0.3060 0.2882 0.2817 0.2544 0.2513 0.2437 0.2384 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77138657 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403508.09808584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04553580 PAW double counting = 61283.21049309 -59661.50928580 entropy T*S EENTRO = -0.00144828 eigenvalues EBANDS = -2516.46186032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91249837 eV energy without entropy = -414.91105008 energy(sigma->0) = -414.91201561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.4344325E-01 (-0.2137485E-03) number of electron 674.0000010 magnetization -0.1014976 augmentation part 200.2027927 magnetization -0.0687962 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.118945 electrons x Angstroem Tr[quadrupol] -14368.846634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -4.910832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24087E-01 rms(broyden)= 0.24087E-01 rms(prec ) = 0.26201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 23.0312 8.8433 2.5424 2.5424 2.7860 2.7860 2.3558 1.4404 1.4404 1.1124 1.1124 1.1047 0.9391 0.9391 0.6051 0.6051 0.7161 0.7161 0.6602 0.4997 0.4997 0.5388 0.5388 0.4721 0.1170 0.3731 0.3391 0.3064 0.3064 0.3103 0.2902 0.2734 0.2529 0.2474 0.2427 0.2384 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74106841 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403507.07714875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01966133 PAW double counting = 61282.32002417 -59660.61144129 entropy T*S EENTRO = -0.00131431 eigenvalues EBANDS = -2517.47755758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95594161 eV energy without entropy = -414.95462731 energy(sigma->0) = -414.95550351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.2829820E-01 (-0.1070210E-03) number of electron 674.0000010 magnetization -0.0461343 augmentation part 200.1960119 magnetization -0.0021930 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.132234 electrons x Angstroem Tr[quadrupol] -14368.836964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -5.064926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19492E-01 rms(broyden)= 0.19492E-01 rms(prec ) = 0.21608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 22.9928 9.4673 2.5412 2.5412 2.7902 2.7902 2.5043 1.4242 1.4242 1.2995 1.2094 1.2094 0.9400 0.9400 0.8161 0.7216 0.7216 0.6051 0.6051 0.5561 0.5561 0.5009 0.5009 0.5266 0.1170 0.3911 0.3661 0.3301 0.3062 0.3062 0.3090 0.2880 0.2712 0.2530 0.2436 0.2436 0.2383 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58687706 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403508.76322336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00975714 PAW double counting = 61280.45432595 -59658.72019543 entropy T*S EENTRO = -0.00126056 eigenvalues EBANDS = -2515.68128703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98423982 eV energy without entropy = -414.98297925 energy(sigma->0) = -414.98381963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.2601810E-01 (-0.6611692E-04) number of electron 674.0000010 magnetization -0.0553072 augmentation part 200.1880613 magnetization -0.0267553 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.146961 electrons x Angstroem Tr[quadrupol] -14368.847280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction -5.629036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11619E-01 rms(broyden)= 0.11618E-01 rms(prec ) = 0.12740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 23.1367 10.0494 3.0846 3.0846 2.5400 2.5400 2.1382 2.1382 1.4112 1.4112 1.1070 1.1070 0.9412 0.9412 0.9628 0.7306 0.7306 0.6051 0.6051 0.6047 0.6047 0.5006 0.5006 0.5463 0.4842 0.1170 0.3903 0.3498 0.3221 0.3062 0.3062 0.3069 0.2878 0.2698 0.2529 0.2385 0.2447 0.2421 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.02264674 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403511.51171522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00233455 PAW double counting = 61280.06066354 -59658.31098970 entropy T*S EENTRO = -0.00140903 eigenvalues EBANDS = -2512.40255522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01025792 eV energy without entropy = -415.00884889 energy(sigma->0) = -415.00978824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11189 total energy-change (2. order) :-0.4189948E-01 (-0.6106915E-04) number of electron 674.0000010 magnetization -0.0482617 augmentation part 200.1800025 magnetization -0.0215069 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.166453 electrons x Angstroem Tr[quadrupol] -14368.968641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction -5.878991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86907E-02 rms(broyden)= 0.86893E-02 rms(prec ) = 0.94395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5470 23.2267 10.0724 2.3648 2.3648 2.6543 2.5570 1.9616 1.5360 1.5360 0.9845 0.9845 1.0315 1.0315 0.6582 0.6582 0.6493 0.6493 0.6301 0.5217 0.4751 0.4751 0.2545 0.2545 0.3738 0.3492 0.3492 0.3218 0.3091 0.1671 0.1693 0.1794 0.1873 0.1950 0.2088 0.2834 0.2709 0.2514 0.2514 0.2393 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.77251327 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403515.81597361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98411750 PAW double counting = 61279.24470655 -59657.48885626 entropy T*S EENTRO = -0.00140291 eigenvalues EBANDS = -2507.87802834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05215740 eV energy without entropy = -415.05075448 energy(sigma->0) = -415.05168976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.2394514E-01 (-0.2778135E-04) number of electron 674.0000010 magnetization 0.0547692 augmentation part 200.1757999 magnetization 0.0777239 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.181081 electrons x Angstroem Tr[quadrupol] -14369.069659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000959 eV added-field ion interaction -6.395655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81479E-02 rms(broyden)= 0.81470E-02 rms(prec ) = 0.85131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 23.0081 10.6764 2.3872 2.3872 2.8102 2.5072 2.1072 1.5784 1.5784 0.9845 0.9845 1.0684 1.0684 0.7307 0.7307 0.6812 0.6812 0.5701 0.5701 0.5842 0.5143 0.3848 0.3511 0.3511 0.3351 0.2332 0.2332 0.1670 0.1713 0.1713 0.3100 0.1835 0.1954 0.2087 0.2819 0.2890 0.2683 0.2512 0.2512 0.2389 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25570034 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403519.54169878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97873235 PAW double counting = 61277.89622038 -59656.13506892 entropy T*S EENTRO = -0.00141915 eigenvalues EBANDS = -2503.65933515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07610253 eV energy without entropy = -415.07468338 energy(sigma->0) = -415.07562948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.1502047E-01 (-0.1588302E-04) number of electron 674.0000010 magnetization 0.0671647 augmentation part 200.1755862 magnetization 0.0653752 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.186625 electrons x Angstroem Tr[quadrupol] -14369.093660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001019 eV added-field ion interaction -6.034622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52566E-02 rms(broyden)= 0.52561E-02 rms(prec ) = 0.58018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 23.0151 11.0608 3.0495 2.3744 2.3744 2.5100 2.1640 1.5763 1.5763 1.0075 1.0075 1.0865 1.0865 0.8623 0.8623 0.6797 0.6797 0.6108 0.5647 0.5647 0.5296 0.4787 0.3884 0.3468 0.3468 0.2381 0.2381 0.3271 0.3096 0.1671 0.1699 0.1753 0.1847 0.1954 0.2088 0.2816 0.2709 0.2530 0.2530 0.2395 0.2433 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61667361 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403520.32576232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96776522 PAW double counting = 61277.09957283 -59655.33651384 entropy T*S EENTRO = -0.00145005 eigenvalues EBANDS = -2503.24217486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09112300 eV energy without entropy = -415.08967295 energy(sigma->0) = -415.09063965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9009 total energy-change (2. order) :-0.6978161E-02 (-0.7433262E-05) number of electron 674.0000010 magnetization 0.0113478 augmentation part 200.1759695 magnetization 0.0038590 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.192057 electrons x Angstroem Tr[quadrupol] -14368.724262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001079 eV added-field ion interaction -13.659570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52062E-02 rms(broyden)= 0.52059E-02 rms(prec ) = 0.66951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 23.1824 11.2352 3.3904 2.3752 2.3752 2.5917 2.0664 1.5425 1.5425 1.2520 1.2520 0.9633 0.9633 0.9767 0.9767 0.6764 0.6764 0.6457 0.5869 0.5869 0.5418 0.5039 0.3837 0.3837 0.3675 0.3345 0.3275 0.1670 0.1700 0.1731 0.2367 0.2367 0.3085 0.1876 0.1949 0.2086 0.2802 0.2729 0.2551 0.2551 0.2501 0.2397 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.99166545 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403521.15315718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96308813 PAW double counting = 61276.09814012 -59654.33524465 entropy T*S EENTRO = -0.00148818 eigenvalues EBANDS = -2494.79187127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09810116 eV energy without entropy = -415.09661299 energy(sigma->0) = -415.09760511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8062 total energy-change (2. order) :-0.3388275E-02 (-0.3889803E-05) number of electron 674.0000010 magnetization 0.0103335 augmentation part 200.1758030 magnetization 0.0118962 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.199436 electrons x Angstroem Tr[quadrupol] -14368.583596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001164 eV added-field ion interaction -17.754600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43666E-02 rms(broyden)= 0.43664E-02 rms(prec ) = 0.63077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 23.1548 11.4562 3.7342 2.3569 2.3569 2.6462 2.0209 1.6801 1.6801 1.2899 1.2899 0.9611 0.9611 1.0653 1.0653 0.6867 0.6867 0.5721 0.5721 0.6126 0.5758 0.5758 0.5099 0.3949 0.3515 0.3515 0.3321 0.3173 0.3069 0.1670 0.1698 0.1733 0.2349 0.2349 0.1875 0.1950 0.2084 0.2806 0.2728 0.2547 0.2547 0.2397 0.2429 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.89655091 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403522.43220077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96210738 PAW double counting = 61275.14423226 -59653.38234084 entropy T*S EENTRO = -0.00149485 eigenvalues EBANDS = -2489.41910993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10148944 eV energy without entropy = -415.09999459 energy(sigma->0) = -415.10099116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7246 total energy-change (2. order) :-0.1218740E-02 (-0.2098867E-05) number of electron 674.0000010 magnetization 0.0007593 augmentation part 200.1759241 magnetization 0.0013362 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.203433 electrons x Angstroem Tr[quadrupol] -14368.558931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -19.324429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22157E-02 rms(broyden)= 0.22154E-02 rms(prec ) = 0.28770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 15.1317 10.2936 3.3280 2.2906 2.2906 2.6741 2.0395 1.4931 1.1860 1.1860 1.1077 0.8401 0.8401 0.9119 0.5952 0.5952 0.6507 0.5845 0.5845 0.5408 0.4081 0.3892 0.3551 0.1670 0.1695 0.1751 0.1839 0.1933 0.2233 0.2233 0.3184 0.3184 0.3159 0.2959 0.2744 0.2650 0.2499 0.2374 0.2446 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.32667519 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403523.45303536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96292702 PAW double counting = 61274.58674699 -59652.82286840 entropy T*S EENTRO = -0.00149042 eigenvalues EBANDS = -2486.83242960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10270818 eV energy without entropy = -415.10121776 energy(sigma->0) = -415.10221137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6993 total energy-change (2. order) : 0.6162144E-04 (-0.1895366E-05) number of electron 674.0000010 magnetization -0.0128625 augmentation part 200.1769511 magnetization -0.0111949 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.204590 electrons x Angstroem Tr[quadrupol] -14368.551943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001225 eV added-field ion interaction -20.044709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16458E-02 rms(broyden)= 0.16454E-02 rms(prec ) = 0.18667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 15.3564 10.7996 3.7623 2.3474 2.3474 2.7083 2.0100 1.5112 1.1756 1.1756 1.1677 0.9262 0.9262 0.7912 0.7912 0.6154 0.6154 0.6013 0.6013 0.5400 0.4246 0.3906 0.3613 0.3613 0.1617 0.1675 0.1688 0.3208 0.3208 0.3081 0.1813 0.1934 0.2167 0.2167 0.2799 0.2749 0.2664 0.2496 0.2366 0.2440 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.60638078 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403523.88984932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96304756 PAW double counting = 61274.26054889 -59652.49409898 entropy T*S EENTRO = -0.00146959 eigenvalues EBANDS = -2485.67797231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10264656 eV energy without entropy = -415.10117697 energy(sigma->0) = -415.10215670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6667 total energy-change (2. order) :-0.9569583E-03 (-0.1099114E-05) number of electron 674.0000010 magnetization -0.0127098 augmentation part 200.1765018 magnetization -0.0085236 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.208037 electrons x Angstroem Tr[quadrupol] -14368.608558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001266 eV added-field ion interaction -19.761778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15001E-02 rms(broyden)= 0.14997E-02 rms(prec ) = 0.16150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 15.5194 11.0210 3.9463 2.3508 2.3508 2.7071 2.0616 1.4310 1.2388 1.1704 1.1704 0.9754 0.9754 0.8526 0.8526 0.6242 0.6242 0.6378 0.5642 0.5642 0.5537 0.3998 0.3864 0.3467 0.3297 0.3297 0.1616 0.1675 0.1688 0.3168 0.3049 0.1826 0.1925 0.2162 0.2162 0.2731 0.2731 0.2714 0.2342 0.2497 0.2417 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.88927057 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403524.83118570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96537015 PAW double counting = 61274.20657151 -59652.44161799 entropy T*S EENTRO = -0.00146694 eigenvalues EBANDS = -2485.02131152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10360352 eV energy without entropy = -415.10213657 energy(sigma->0) = -415.10311454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6481 total energy-change (2. order) :-0.4743211E-03 (-0.6455189E-06) number of electron 674.0000010 magnetization 0.0040729 augmentation part 200.1762270 magnetization 0.0078804 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.210099 electrons x Angstroem Tr[quadrupol] -14368.651028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction -19.330800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15568E-02 rms(broyden)= 0.15564E-02 rms(prec ) = 0.20081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 15.6048 11.1733 4.3262 2.2872 2.2872 2.7571 2.0459 1.6748 1.6748 1.1644 1.1644 0.9990 0.9990 0.9239 0.9239 0.7267 0.6182 0.6182 0.5473 0.5473 0.5094 0.5094 0.3945 0.1471 0.3756 0.3579 0.1672 0.1690 0.3201 0.3201 0.3099 0.1840 0.1914 0.2013 0.2226 0.2226 0.2882 0.2774 0.2654 0.2577 0.2482 0.2411 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.32022378 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403525.35576560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96668573 PAW double counting = 61274.28002623 -59652.51582239 entropy T*S EENTRO = -0.00147800 eigenvalues EBANDS = -2484.92871400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10407784 eV energy without entropy = -415.10259984 energy(sigma->0) = -415.10358517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6474 total energy-change (2. order) :-0.1442275E-03 (-0.4796965E-06) number of electron 674.0000010 magnetization 0.0059450 augmentation part 200.1761427 magnetization 0.0061198 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.211742 electrons x Angstroem Tr[quadrupol] -14368.705638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001312 eV added-field ion interaction -18.850209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59152E-03 rms(broyden)= 0.59071E-03 rms(prec ) = 0.70693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 15.5904 11.2372 4.6997 2.2840 2.2840 2.7540 1.9927 1.9927 1.6317 1.1566 1.1566 1.0106 1.0106 0.9733 0.9733 0.7184 0.6157 0.6157 0.6290 0.6290 0.5473 0.4915 0.4915 0.3960 0.1461 0.3675 0.3581 0.1672 0.1689 0.3204 0.3204 0.1822 0.3078 0.1925 0.2018 0.2232 0.2232 0.2864 0.2763 0.2659 0.2561 0.2474 0.2412 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.80079396 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403526.04111773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96801956 PAW double counting = 61274.35350903 -59652.58903391 entropy T*S EENTRO = -0.00148170 eigenvalues EBANDS = -2484.72567769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10422207 eV energy without entropy = -415.10274036 energy(sigma->0) = -415.10372816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4830 total energy-change (2. order) :-0.1680382E-03 (-0.2231486E-06) number of electron 674.0000010 magnetization -0.0009885 augmentation part 200.1761116 magnetization -0.0015179 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.212247 electrons x Angstroem Tr[quadrupol] -14368.780815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001318 eV added-field ion interaction -17.628638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66778E-03 rms(broyden)= 0.66709E-03 rms(prec ) = 0.78300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 13.2385 9.6123 4.9116 1.9543 1.9543 2.3758 2.3758 1.5780 1.5780 1.1248 1.1248 0.8943 0.8943 0.9562 0.6792 0.6792 0.6151 0.5316 0.5316 0.5114 0.3960 0.1403 0.3744 0.3519 0.1669 0.1691 0.1816 0.1953 0.3256 0.3126 0.3015 0.2860 0.2325 0.2325 0.2743 0.2632 0.2586 0.2494 0.2393 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.02235841 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403526.38006136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96854206 PAW double counting = 61274.35420709 -59652.58981910 entropy T*S EENTRO = -0.00148214 eigenvalues EBANDS = -2485.60890147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10439010 eV energy without entropy = -415.10290796 energy(sigma->0) = -415.10389606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4711 total energy-change (2. order) :-0.2118876E-03 (-0.1841449E-06) number of electron 674.0000010 magnetization -0.0021483 augmentation part 200.1761191 magnetization -0.0015224 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.212754 electrons x Angstroem Tr[quadrupol] -14368.819020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001324 eV added-field ion interaction -17.035955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38370E-03 rms(broyden)= 0.38253E-03 rms(prec ) = 0.44554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 13.2280 9.6521 4.9753 2.4685 2.4685 1.9562 1.9562 1.5982 1.5982 1.2538 1.2538 0.8829 0.8829 0.9604 0.7448 0.6908 0.6079 0.5299 0.5299 0.5433 0.5054 0.3934 0.1401 0.3709 0.3483 0.1669 0.1691 0.1819 0.1965 0.3243 0.3113 0.2304 0.2304 0.2859 0.2761 0.2676 0.2676 0.2528 0.2495 0.2394 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.61503541 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403526.59160084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96870713 PAW double counting = 61274.31020360 -59652.54624077 entropy T*S EENTRO = -0.00148110 eigenvalues EBANDS = -2485.98999184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10460199 eV energy without entropy = -415.10312089 energy(sigma->0) = -415.10410829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5932 total energy-change (2. order) :-0.1005863E-03 (-0.2827593E-06) number of electron 674.0000010 magnetization -0.0019255 augmentation part 200.1761679 magnetization -0.0011987 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.210008 electrons x Angstroem Tr[quadrupol] -14369.367709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001290 eV added-field ion interaction -6.164163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26373E-02 rms(broyden)= 0.26370E-02 rms(prec ) = 0.39114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 13.2586 9.6902 4.9564 2.4695 2.4695 1.9549 1.9549 1.6486 1.6486 1.3470 1.3470 0.8790 0.8790 0.9578 0.7299 0.7185 0.7185 0.0297 0.5415 0.5415 0.5545 0.5192 0.4094 0.3877 0.3705 0.1690 0.1669 0.1821 0.1917 0.3235 0.3235 0.3175 0.2915 0.2865 0.2279 0.2740 0.2660 0.2589 0.2352 0.2498 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.48686148 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403526.76527251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96896078 PAW double counting = 61274.30069353 -59652.53716797 entropy T*S EENTRO = -0.00147226 eigenvalues EBANDS = -2496.68807204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10470258 eV energy without entropy = -415.10323032 energy(sigma->0) = -415.10421182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3297 total energy-change (2. order) :-0.3711742E-05 (-0.4516157E-07) number of electron 674.0000010 magnetization -0.0019255 augmentation part 200.1761679 magnetization -0.0011987 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.208859 electrons x Angstroem Tr[quadrupol] -14369.621395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001276 eV added-field ion interaction -1.145195 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50584331 Ewald energy TEWEN = 353583.18013310 -Hartree energ DENC = -403526.76798751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96888297 PAW double counting = 61274.27125289 -59652.50766674 entropy T*S EENTRO = -0.00147062 eigenvalues EBANDS = -2501.70432699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10470629 eV energy without entropy = -415.10323567 energy(sigma->0) = -415.10421608 -------------------------------------------------------------------------------------------------------- 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 -73.8241 2 -73.8130 3 -73.8185 4 -73.8280 5 -73.8234 6 -73.8267 7 -73.8230 8 -73.8258 9 -73.8324 10 -73.8135 11 -73.8236 12 -73.8116 13 -73.8285 14 -73.8228 15 -73.8286 16 -73.8187 17 -74.3360 18 -74.3500 19 -74.3310 20 -74.3373 21 -74.3340 22 -74.3455 23 -74.3303 24 -74.3534 25 -74.3384 26 -74.3358 27 -74.3413 28 -74.3345 29 -74.3485 30 -74.3432 31 -74.3430 32 -74.3466 33 -74.3533 34 -74.3340 35 -74.3630 36 -74.3397 37 -74.3334 38 -74.3263 39 -74.3372 40 -74.3385 41 -74.3374 42 -74.3349 43 -74.3419 44 -74.3350 45 -74.3236 46 -74.3381 47 -74.3642 48 -74.3284 49 -73.8269 50 -73.8087 51 -73.8538 52 -73.8234 53 -73.8844 54 -73.7932 55 -73.8360 56 -73.8258 57 -73.8228 58 -73.8202 59 -73.8204 60 -73.8257 61 -73.8303 62 -73.8703 63 -73.8021 64 -73.8230 65 -38.5991 66 -39.4268 67 -39.4368 68 -40.0373 69 -75.3893 70 -76.2117 71 -76.6867 72 -76.9845 73 -95.2593 E-fermi : -0.1720 XC(G=0): -5.1494 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-1.8191 1.00000 250 -1.8096 1.00000 251 -1.8019 1.00000 252 -1.7982 1.00000 253 -1.7970 1.00000 254 -1.7920 1.00000 255 -1.7594 1.00000 256 -1.7404 1.00000 257 -1.7242 1.00000 258 -1.7190 1.00000 259 -1.7155 1.00000 260 -1.7131 1.00000 261 -1.7119 1.00000 262 -1.7007 1.00000 263 -1.6862 1.00000 264 -1.6829 1.00000 265 -1.6816 1.00000 266 -1.6784 1.00000 267 -1.6747 1.00000 268 -1.6624 1.00000 269 -1.5161 1.00000 270 -1.5093 1.00000 271 -1.5047 1.00000 272 -1.4989 1.00000 273 -1.4977 1.00000 274 -1.4945 1.00000 275 -1.4414 1.00000 276 -1.4390 1.00000 277 -1.4383 1.00000 278 -1.4330 1.00000 279 -1.4223 1.00000 280 -1.3992 1.00000 281 -1.3901 1.00000 282 -1.3845 1.00000 283 -1.3839 1.00000 284 -1.3743 1.00000 285 -1.3632 1.00000 286 -1.3554 1.00000 287 -1.3479 1.00000 288 -1.2500 1.00000 289 -1.2351 1.00000 290 -1.2315 1.00000 291 -1.2264 1.00000 292 -1.2215 1.00000 293 -1.2156 1.00000 294 -1.2092 1.00000 295 -1.1169 1.00000 296 -1.1128 1.00000 297 -1.1096 1.00000 298 -0.9372 1.00000 299 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reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71119 E6 (eV) : -19.9410 E8 (eV) : -17.7702 % 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 389154.76692388430.79459************ -433.49865 -179.07638 4.56019 Hartree399414.86327398896.37735************ -285.82120 -163.96035 34.04419 E(xc) -2990.14215 -2990.69210 -3008.57832 -0.62228 -0.17511 -0.16353 Local ************************806626.81413 699.93985 343.72660 -45.73198 n-local 309.69434 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-.582E-03 0.528E-03 -.362E-01 ----------------------------------------------------------------------------------------------- -.663E+02 -.250E+02 0.107E+01 -.625E-12 0.284E-13 -.205E-10 0.663E+02 0.250E+02 -.993E+01 -.202E-02 0.396E-02 0.886E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00124 6.36629 0.02046 0.002671 -0.003743 -0.003751 9.61806 8.76686 0.01577 0.004652 -0.002079 0.004906 8.23219 6.36714 0.02169 -0.001468 -0.002309 -0.019694 6.84418 8.76716 0.02794 -0.000466 -0.002170 -0.008332 12.38599 3.96472 0.02148 0.005342 -0.001634 -0.004186 11.00330 1.56239 0.03087 0.001385 -0.000528 -0.000346 9.61760 3.96476 0.02415 -0.000910 -0.002426 -0.013057 2.68835 1.56485 0.02056 -0.001117 0.004420 -0.000961 15.15941 8.76660 0.03217 0.003909 -0.002134 -0.001178 13.77127 6.36779 0.01728 0.004330 -0.002614 -0.004747 12.38654 8.76613 0.02273 0.003290 -0.000356 0.006004 5.45845 6.36694 0.01789 0.002472 -0.005230 -0.010360 8.23048 1.56237 0.02710 0.001033 0.002197 -0.002521 6.84662 3.96360 0.02147 -0.002799 0.001032 -0.005935 5.45947 1.56318 0.02583 0.002140 -0.000929 -0.006791 4.07270 3.96395 0.01723 0.003614 0.001540 -0.013678 12.38702 7.16130 2.31793 0.002521 -0.002706 -0.003561 11.00306 4.75752 2.31896 -0.003636 -0.000817 -0.009753 9.61813 7.16428 2.31510 -0.005214 -0.000205 -0.005292 13.77255 4.75999 2.30704 0.008214 0.001644 0.005442 11.00304 9.56062 2.32340 -0.001899 0.000465 0.003451 4.07663 2.36089 2.31944 -0.005954 -0.002748 -0.018731 8.23466 9.56542 2.31512 -0.003649 -0.000957 -0.001824 12.39207 2.35650 2.32163 0.001793 0.005218 0.003302 8.23209 4.75983 2.31345 -0.003751 0.004615 -0.006626 6.84285 7.16106 2.31499 0.005174 0.000661 -0.000079 5.45841 4.75813 2.30730 -0.000617 0.008020 0.000488 15.15958 7.15907 2.31782 0.004197 -0.002088 0.000170 9.61890 2.35480 2.32219 -0.000581 0.003298 -0.001510 13.77241 9.56035 2.32715 0.005484 0.000251 -0.003103 6.84539 2.35863 2.32239 -0.001304 -0.001130 -0.007980 16.54656 9.55445 2.33574 0.002264 -0.004356 0.000821 5.46134 3.15177 4.57446 -0.013931 -0.001088 -0.035805 4.06786 5.55167 4.55374 0.009869 0.005850 0.004114 2.68168 3.15119 4.57196 0.009649 0.005560 0.003977 12.38316 5.55013 4.56941 0.001418 0.001412 -0.012743 6.84562 0.75541 4.58749 0.004133 0.005526 -0.010290 11.00138 7.95621 4.58198 0.002039 0.001437 -0.014194 4.07239 0.75826 4.58247 -0.001178 -0.005059 -0.012629 13.77341 7.96173 4.57754 -0.002062 -0.007694 -0.003710 9.62154 5.55265 4.56748 -0.016436 0.004029 0.006239 8.24135 3.14984 4.57114 -0.014615 0.012790 0.009891 6.84496 5.55553 4.55688 0.000200 -0.008584 0.024580 11.00508 3.14428 4.58033 -0.014858 0.020367 -0.001820 8.23004 7.97110 4.56383 0.005143 -0.032333 0.013438 1.29934 0.75401 4.58776 -0.000024 -0.003627 -0.016807 5.45874 7.94971 4.59362 -0.000057 -0.013049 -0.000470 9.61867 0.75105 4.59189 -0.006325 0.004276 -0.008799 6.84790 3.93545 6.84244 0.011471 0.003530 0.023875 5.45388 1.54134 6.88581 0.017407 0.024841 -0.018847 4.04833 3.93714 6.83943 0.040690 -0.011818 -0.022273 8.23054 1.54532 6.88952 -0.002514 0.021585 0.001173 5.45415 6.34644 6.85333 -0.003357 -0.027314 0.007580 15.15288 8.75283 6.89350 0.001096 0.000114 -0.011137 13.75323 6.35756 6.84132 -0.004796 0.001383 -0.001863 12.38386 8.75355 6.88736 -0.001722 0.008814 -0.014850 2.67840 1.54400 6.88570 0.004681 -0.001516 -0.018737 12.37786 3.94839 6.87842 -0.010306 0.002369 -0.019269 10.99850 1.54706 6.89470 -0.010328 0.011322 -0.026477 9.62461 3.94690 6.87643 -0.054500 -0.004811 0.018251 9.61615 8.75688 6.88210 -0.009262 -0.016332 -0.027052 8.24487 6.36930 6.82918 -0.041020 -0.024419 0.002975 6.84598 8.75672 6.88768 0.001274 -0.017605 -0.030376 11.00162 6.35416 6.88040 -0.011032 -0.009998 -0.034035 8.35284 3.59803 9.54151 0.410507 -0.279987 3.019808 8.15992 5.36864 8.76162 1.408286 0.732818 -0.446439 5.53781 4.85615 9.58344 0.067390 0.304251 0.031288 4.72196 6.18963 9.56434 0.009783 0.106271 0.176109 7.73226 5.15833 9.61594 -1.767852 -0.052401 0.708845 4.72760 5.28133 9.21801 -0.093933 -0.107015 -0.134453 8.64982 3.34719 10.68035 -1.653941 -0.344705 -1.357829 6.31940 4.57990 11.41254 -1.513957 -1.189870 0.480752 7.73887 4.45397 11.44643 3.211852 0.888482 -2.122579 ----------------------------------------------------------------------------------- total drift: -0.000341 -0.000139 0.008524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.8158919846 eV energy without entropy= -452.8144213655 energy(sigma->0) = -452.81540178 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.792 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 7.203 7.792 9 0.376 0.215 7.202 7.792 10 0.374 0.213 7.204 7.791 11 0.375 0.214 7.202 7.792 12 0.375 0.213 7.204 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.835 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.836 31 0.366 0.273 7.198 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.836 37 0.365 0.272 7.197 7.834 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.197 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.836 43 0.366 0.274 7.197 7.837 44 0.366 0.273 7.198 7.837 45 0.366 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.215 7.801 50 0.375 0.214 7.204 7.792 51 0.367 0.212 7.210 7.789 52 0.375 0.215 7.202 7.792 53 0.362 0.215 7.205 7.782 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.201 7.791 60 0.376 0.217 7.207 7.799 61 0.376 0.215 7.201 7.792 62 0.381 0.224 7.213 7.818 63 0.374 0.213 7.205 7.791 64 0.375 0.215 7.202 7.792 65 0.875 0.436 0.217 1.529 66 1.171 0.731 0.354 2.256 67 1.149 0.646 0.348 2.143 68 1.181 0.632 0.354 2.167 69 0.151 0.631 0.000 0.782 70 0.147 0.640 0.000 0.787 71 0.154 0.619 0.000 0.773 72 0.155 0.628 0.000 0.782 73 0.531 0.666 0.093 1.291 -------------------------------------------------- tot 29.20 21.24 462.21 512.64 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): 5680.872 User time (sec): 4533.614 System time (sec): 1147.258 Elapsed time (sec): 5685.048 Maximum memory used (kb): 219908. Average memory used (kb): N/A Minor page faults: 403916 Major page faults: 7 Voluntary context switches: 3280