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 2024.09.29 14:58:25 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 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 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 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 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 24 2.77 18 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 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 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 46 2.77 18 2.77 29 2.77 32 2.78 6 2.80 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 27 2.77 26 2.77 42 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 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 28 2.77 20 2.77 31 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 20 2.77 40 2.77 26 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 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.78 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 62 2.77 38 2.77 43 2.77 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 33 2.78 43 2.78 49 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 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 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 54 2.77 40 2.77 58 2.77 36 2.77 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 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 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 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 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.560 0.383 0.336- 71 1.07 69 1.56 73 1.84 66 2.04 66 0.461 0.572 0.304- 69 1.07 65 2.04 62 2.19 67 0.247 0.509 0.329- 70 1.00 68 1.55 68 0.103 0.643 0.329- 70 0.99 67 1.55 69 0.422 0.521 0.326- 66 1.07 65 1.56 70 0.150 0.546 0.318- 68 0.99 67 1.00 71 0.598 0.339 0.369- 65 1.07 72 0.346 0.462 0.398- 73 0.468 0.478 0.388- 65 1.84 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) 0.660858970 0.663000090 0.000665720 0.411097740 0.913025350 0.000555030 0.410987120 0.663110300 0.000596780 0.160820900 0.913081440 0.000861180 0.910873920 0.412903410 0.000712670 0.911180850 0.162725830 0.001045420 0.661065310 0.412887730 0.000722620 0.160990120 0.163091330 0.000719080 0.910914360 0.913006600 0.001046040 0.910648020 0.663152600 0.000552020 0.660839700 0.912969450 0.000795010 0.160881390 0.663043690 0.000513190 0.661051810 0.162740930 0.000898610 0.411133480 0.412818770 0.000665710 0.411094930 0.162788850 0.000862040 0.160999620 0.412863220 0.000530060 0.744452660 0.745833800 0.079745180 0.744738620 0.495531350 0.079708570 0.494454690 0.746169260 0.079623610 0.994530970 0.495807710 0.079443370 0.494603850 0.995790240 0.079961470 0.244781170 0.245970350 0.079796250 0.244590960 0.996325260 0.079630130 0.995045230 0.245662900 0.079944940 0.494614890 0.495803960 0.079531250 0.244409820 0.745875200 0.079596420 0.244536440 0.495714550 0.079363510 0.994607650 0.745646450 0.079706590 0.744915160 0.245413520 0.079884210 0.744470570 0.995762450 0.080054210 0.494617540 0.245723510 0.079879440 0.994930050 0.995221820 0.080316100 0.328376150 0.328465210 0.157360880 0.077875800 0.578453830 0.156744340 0.077995040 0.328437040 0.157478790 0.827954610 0.578174230 0.157217000 0.578116210 0.078845540 0.157843680 0.578020950 0.828777740 0.157618080 0.327904530 0.078989660 0.157678040 0.827760950 0.829227130 0.157508430 0.578518310 0.578483320 0.157162320 0.578991910 0.328327620 0.157304000 0.328207390 0.578644150 0.156832930 0.828678760 0.327873750 0.157582510 0.327499460 0.829938110 0.157072140 0.078005740 0.078680000 0.157802020 0.078361740 0.828165110 0.157925060 0.828331850 0.078461840 0.157964460 0.412527280 0.410320990 0.235549680 0.411719360 0.161006140 0.236926640 0.160560680 0.410491570 0.235493950 0.661758270 0.161361990 0.237038710 0.161372220 0.661269720 0.235630500 0.910975800 0.911814100 0.237158100 0.909385940 0.662407560 0.235482970 0.661064400 0.912003130 0.236972240 0.161290730 0.161010300 0.236930740 0.910749630 0.411457950 0.236662840 0.911299550 0.161457630 0.237139720 0.662302500 0.411190130 0.236448030 0.411338640 0.912022870 0.236726850 0.411799570 0.663425050 0.235032070 0.161601220 0.911973100 0.236851490 0.661382010 0.661795530 0.236643670 0.560238230 0.382895720 0.335638940 0.461320350 0.571926670 0.303984920 0.247200550 0.509086830 0.329311380 0.102573660 0.643329950 0.329045770 0.421930070 0.521130530 0.325588570 0.150119800 0.546314370 0.317902270 0.597847960 0.339496280 0.368888840 0.345708020 0.461879270 0.397770180 0.467759780 0.477845890 0.387941240 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) 0.66085897 0.66300009 0.00066572 0.41109774 0.91302535 0.00055503 0.41098712 0.66311030 0.00059678 0.16082090 0.91308144 0.00086118 0.91087392 0.41290341 0.00071267 0.91118085 0.16272583 0.00104542 0.66106531 0.41288773 0.00072262 0.16099012 0.16309133 0.00071908 0.91091436 0.91300660 0.00104604 0.91064802 0.66315260 0.00055202 0.66083970 0.91296945 0.00079501 0.16088139 0.66304369 0.00051319 0.66105181 0.16274093 0.00089861 0.41113348 0.41281877 0.00066571 0.41109493 0.16278885 0.00086204 0.16099962 0.41286322 0.00053006 0.74445266 0.74583380 0.07974518 0.74473862 0.49553135 0.07970857 0.49445469 0.74616926 0.07962361 0.99453097 0.49580771 0.07944337 0.49460385 0.99579024 0.07996147 0.24478117 0.24597035 0.07979625 0.24459096 0.99632526 0.07963013 0.99504523 0.24566290 0.07994494 0.49461489 0.49580396 0.07953125 0.24440982 0.74587520 0.07959642 0.24453644 0.49571455 0.07936351 0.99460765 0.74564645 0.07970659 0.74491516 0.24541352 0.07988421 0.74447057 0.99576245 0.08005421 0.49461754 0.24572351 0.07987944 0.99493005 0.99522182 0.08031610 0.32837615 0.32846521 0.15736088 0.07787580 0.57845383 0.15674434 0.07799504 0.32843704 0.15747879 0.82795461 0.57817423 0.15721700 0.57811621 0.07884554 0.15784368 0.57802095 0.82877774 0.15761808 0.32790453 0.07898966 0.15767804 0.82776095 0.82922713 0.15750843 0.57851831 0.57848332 0.15716232 0.57899191 0.32832762 0.15730400 0.32820739 0.57864415 0.15683293 0.82867876 0.32787375 0.15758251 0.32749946 0.82993811 0.15707214 0.07800574 0.07868000 0.15780202 0.07836174 0.82816511 0.15792506 0.82833185 0.07846184 0.15796446 0.41252728 0.41032099 0.23554968 0.41171936 0.16100614 0.23692664 0.16056068 0.41049157 0.23549395 0.66175827 0.16136199 0.23703871 0.16137222 0.66126972 0.23563050 0.91097580 0.91181410 0.23715810 0.90938594 0.66240756 0.23548297 0.66106440 0.91200313 0.23697224 0.16129073 0.16101030 0.23693074 0.91074963 0.41145795 0.23666284 0.91129955 0.16145763 0.23713972 0.66230250 0.41119013 0.23644803 0.41133864 0.91202287 0.23672685 0.41179957 0.66342505 0.23503207 0.16160122 0.91197310 0.23685149 0.66138201 0.66179553 0.23664367 0.56023823 0.38289572 0.33563894 0.46132035 0.57192667 0.30398492 0.24720055 0.50908683 0.32931138 0.10257366 0.64332995 0.32904577 0.42193007 0.52113053 0.32558857 0.15011980 0.54631437 0.31790227 0.59784796 0.33949628 0.36888884 0.34570802 0.46187927 0.39777018 0.46775978 0.47784589 0.38794124 position of ions in cartesian coordinates (Angst): 11.00218384 6.36581944 0.01934077 9.61910863 8.76644606 0.01612496 8.23249084 6.36687763 0.01733790 6.84462554 8.76698461 0.02501936 12.38767610 3.96450709 0.02070478 11.00423233 1.56241797 0.03037197 9.61798638 3.96435654 0.02099385 2.68896967 1.56592733 0.02089101 15.16042103 8.76626603 0.03038999 13.77241522 6.36728377 0.01603751 12.38766262 8.76590933 0.02309696 5.45922465 6.36623807 0.01490941 8.23116065 1.56256295 0.02610679 6.84663517 3.96369441 0.01934048 5.46017963 1.56302306 0.02504434 4.07367275 3.96412120 0.01539952 12.38816308 7.16115032 2.31678984 11.00379461 4.75786225 2.31572623 9.61832047 7.16437125 2.31325794 13.77474913 4.76051574 2.30802153 11.00373539 9.56111616 2.32307358 4.07738820 2.36169325 2.31827355 8.23483360 9.56625317 2.31344736 12.39378566 2.35874126 2.32259335 8.23220930 4.76047973 2.31057466 6.84446817 7.16154782 2.31246800 5.45911916 4.75962126 2.30570140 15.16056761 7.15935147 2.31566871 9.61923643 2.35634683 2.32082900 13.77382840 9.56084933 2.32576791 6.84593043 2.35932321 2.32069042 16.54765038 9.55565845 2.33337644 5.46150335 3.15377064 4.57171315 4.07003048 5.55404546 4.55380117 2.68539713 3.15350017 4.57513872 12.38452847 5.55136087 4.56753309 6.84659222 0.75703832 4.58573965 11.00274705 7.95753957 4.57918543 4.07331954 0.75842209 4.58092741 13.77408035 7.96185441 4.57599983 9.62076685 5.55432861 4.56594450 8.23929222 3.15244957 4.57006065 6.84648654 5.55587282 4.55637493 11.00502908 3.14809172 4.57815203 8.23167307 7.96868091 4.56332455 1.30100033 0.75544888 4.58452933 5.45967982 7.95165738 4.58810394 9.61858070 0.75335421 4.58924860 6.84824177 3.93971189 6.84328639 5.45722026 1.54590630 6.88329040 4.05565915 3.94134972 6.84166730 8.23134902 1.54932301 6.88654631 5.45483252 6.34920523 6.84563441 15.15449165 8.75481620 6.89001487 13.75429257 6.36013025 6.84134831 12.38479710 8.75663118 6.88461519 2.68076642 1.54594624 6.88340952 12.37828528 3.95062845 6.87562638 10.99851814 1.55024130 6.88948089 9.62229242 3.94805697 6.86938563 9.61622227 8.75682071 6.87748602 8.24324319 6.36989971 6.82824857 6.84713284 8.75634284 6.88110711 11.00130531 6.35425382 6.87506944 8.33386755 3.67638716 9.75112083 8.28505846 5.49137469 8.83149519 5.56278443 4.88801569 9.56728995 4.70349063 6.17695588 9.55957334 7.56675660 5.00365371 9.45913334 4.69282894 5.24545727 9.23582778 8.51026024 3.25968586 10.71711063 6.39323409 4.43475059 11.55618322 7.83491976 4.58805467 11.27062881 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4224817E+04 (-0.2538273E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.806348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846722 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404322.16577504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66678992 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00086312 eigenvalues EBANDS = 2478.59375190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.81654433 eV energy without entropy = 4224.81740745 energy(sigma->0) = 4224.81683203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4327560E+04 (-0.3924034E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.806348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846722 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404322.16577504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66678992 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00004571 eigenvalues EBANDS = -1848.96721201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.74360217 eV energy without entropy = -102.74355646 energy(sigma->0) = -102.74358693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3228498E+03 (-0.3022560E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.806348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846722 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404322.16577504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66678992 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00748564 eigenvalues EBANDS = -2171.82458689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.59344570 eV energy without entropy = -425.60093134 energy(sigma->0) = -425.59594092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8604784E+01 (-0.8494136E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.806348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846722 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404322.16577504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66678992 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01051864 eigenvalues EBANDS = -2180.43240380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.19822961 eV energy without entropy = -434.20874825 energy(sigma->0) = -434.20173582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2935109E+00 (-0.2926135E+00) number of electron 674.0000009 magnetization 69.7827000 augmentation part 188.6481037 magnetization 54.6321971 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.806348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98309E+01 rms(broyden)= 0.98305E+01 rms(prec ) = 0.99000E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846722 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404322.16577504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66678992 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01058942 eigenvalues EBANDS = -2180.72598550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.49174054 eV energy without entropy = -434.50232996 energy(sigma->0) = -434.49527034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9672 total energy-change (2. order) : 0.5663283E+02 (-0.1143787E+02) number of electron 674.0000010 magnetization 66.5954634 augmentation part 198.4862150 magnetization 48.0255020 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.144087 electrons x Angstroem Tr[quadrupol] -14378.636068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000607 eV added-field ion interaction 1.235033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67699E+01 rms(broyden)= 0.67697E+01 rms(prec ) = 0.69926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 1.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88674040 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403592.09200913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.66439320 PAW double counting = 51966.01452198 -50257.14295692 entropy T*S EENTRO = 0.00103078 eigenvalues EBANDS = -2773.40288197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.85891193 eV energy without entropy = -377.85994271 energy(sigma->0) = -377.85925552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10094 total energy-change (2. order) :-0.1519514E+03 (-0.1823779E+02) number of electron 674.0000009 magnetization 63.8266961 augmentation part 193.2528909 magnetization 51.8933849 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.497646 electrons x Angstroem Tr[quadrupol] -14399.353142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.182499 eV added-field ion interaction -43.764390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95189E+01 rms(broyden)= 0.95186E+01 rms(prec ) = 0.11147E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8469 1.3689 0.3248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.70542635 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404370.13706880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.97402500 PAW double counting = 56804.68652982 -55140.00323683 entropy T*S EENTRO = -0.02156860 eigenvalues EBANDS = -2044.22665579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -529.81029910 eV energy without entropy = -529.78873050 energy(sigma->0) = -529.80310957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.6869274E+02 (-0.8604216E+01) number of electron 674.0000010 magnetization 62.3573570 augmentation part 198.8612333 magnetization 49.1521589 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.440394 electrons x Angstroem Tr[quadrupol] -14394.094458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174228 eV added-field ion interaction 71.885966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71351E+01 rms(broyden)= 0.71344E+01 rms(prec ) = 0.90237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7789 1.6338 0.4731 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.36405226 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403878.75350736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.10185689 PAW double counting = 59731.11962180 -58099.96380617 entropy T*S EENTRO = -0.01016339 eigenvalues EBANDS = -2553.18786530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.11756153 eV energy without entropy = -461.10739815 energy(sigma->0) = -461.11417374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.2497671E+02 (-0.4277224E+01) number of electron 674.0000009 magnetization 60.1447870 augmentation part 200.7629354 magnetization 49.7461463 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.928411 electrons x Angstroem Tr[quadrupol] -14381.711237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.108792 eV added-field ion interaction -51.051011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63015E+01 rms(broyden)= 0.63011E+01 rms(prec ) = 0.87703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7927 2.0169 0.7223 0.3022 0.1296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.49251201 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403651.13938078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.60425000 PAW double counting = 60713.34158772 -59092.85677256 entropy T*S EENTRO = 0.00417268 eigenvalues EBANDS = -2622.79946918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.14085037 eV energy without entropy = -436.14502305 energy(sigma->0) = -436.14224126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) : 0.3707782E+02 (-0.4511314E+01) number of electron 674.0000010 magnetization 57.9303682 augmentation part 201.1481666 magnetization 40.4223439 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.211556 electrons x Angstroem Tr[quadrupol] -14394.633739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042942 eV added-field ion interaction 39.303258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46131E+01 rms(broyden)= 0.46128E+01 rms(prec ) = 0.55825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7543 2.2533 0.7967 0.3497 0.2630 0.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.91263072 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403880.20856545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.40080449 PAW double counting = 61612.96510371 -59999.71549376 entropy T*S EENTRO = 0.00500349 eigenvalues EBANDS = -2440.63476134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.06302839 eV energy without entropy = -399.06803188 energy(sigma->0) = -399.06469622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9623 total energy-change (2. order) : 0.2149362E+02 (-0.8205752E+00) number of electron 674.0000010 magnetization 57.0131337 augmentation part 200.9228136 magnetization 41.8473896 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.223900 electrons x Angstroem Tr[quadrupol] -14394.350964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001467 eV added-field ion interaction 5.927333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29112E+01 rms(broyden)= 0.29112E+01 rms(prec ) = 0.33107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 1.9642 0.8026 0.8026 0.2802 0.2802 0.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.57818097 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403952.90965861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.27758103 PAW double counting = 62193.54916345 -60583.60778676 entropy T*S EENTRO = 0.01067622 eigenvalues EBANDS = -2310.67981274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.56940669 eV energy without entropy = -377.58008291 energy(sigma->0) = -377.57296543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.3042366E+01 (-0.5682449E+00) number of electron 674.0000010 magnetization 55.9755206 augmentation part 200.9651081 magnetization 40.9118542 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.124956 electrons x Angstroem Tr[quadrupol] -14392.383192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction 2.189512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22758E+01 rms(broyden)= 0.22757E+01 rms(prec ) = 0.26729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 1.8428 0.9047 0.9047 0.3585 0.2660 0.2660 0.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84136954 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403918.69277810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.56372090 PAW double counting = 61556.45431943 -59937.52206291 entropy T*S EENTRO = -0.00916754 eigenvalues EBANDS = -2348.37469193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.52704086 eV energy without entropy = -374.51787332 energy(sigma->0) = -374.52398501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.6709675E+00 (-0.2652690E+00) number of electron 674.0000010 magnetization 54.7163170 augmentation part 200.7923680 magnetization 38.6732275 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.040262 electrons x Angstroem Tr[quadrupol] -14391.420134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -0.585354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13807E+01 rms(broyden)= 0.13806E+01 rms(prec ) = 0.14663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 1.9362 0.9199 0.9199 0.6089 0.2737 0.2737 0.1114 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06691328 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403907.53488063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.71078501 PAW double counting = 61426.89637670 -59805.45504107 entropy T*S EENTRO = -0.00039855 eigenvalues EBANDS = -2356.75207784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.85607337 eV energy without entropy = -373.85567481 energy(sigma->0) = -373.85594052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.2658166E+01 (-0.1161279E+00) number of electron 674.0000010 magnetization 53.2031335 augmentation part 200.8048300 magnetization 37.2004467 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.231771 electrons x Angstroem Tr[quadrupol] -14391.304668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction -3.369630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11818E+01 rms(broyden)= 0.11817E+01 rms(prec ) = 0.12680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 1.9878 0.9567 0.9567 0.6095 0.1114 0.3059 0.3059 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28111271 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403912.24883316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.14326583 PAW double counting = 61581.03918977 -59960.90810649 entropy T*S EENTRO = -0.01708365 eigenvalues EBANDS = -2348.01603439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51423963 eV energy without entropy = -376.49715598 energy(sigma->0) = -376.50854508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.4419072E+01 (-0.9724661E-01) number of electron 674.0000010 magnetization 50.6099312 augmentation part 200.7669303 magnetization 34.2490082 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.286610 electrons x Angstroem Tr[quadrupol] -14391.610735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002403 eV added-field ion interaction -4.166925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11610E+01 rms(broyden)= 0.11610E+01 rms(prec ) = 0.13319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 2.0246 1.0829 1.0829 0.6278 0.6278 0.3833 0.2715 0.2715 0.1114 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48298632 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403927.75142332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28934011 PAW double counting = 61671.37444678 -60051.79284480 entropy T*S EENTRO = -0.00149330 eigenvalues EBANDS = -2332.74657282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93331127 eV energy without entropy = -380.93181797 energy(sigma->0) = -380.93281350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11596 total energy-change (2. order) :-0.6182784E+01 (-0.2672031E+00) number of electron 674.0000010 magnetization 47.5908285 augmentation part 200.4529453 magnetization 32.0012355 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.150709 electrons x Angstroem Tr[quadrupol] -14392.581076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction -2.191101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10138E+01 rms(broyden)= 0.10138E+01 rms(prec ) = 0.10803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7346 2.0851 1.3908 1.3908 0.9643 0.5713 0.5713 0.1114 0.2771 0.2771 0.2325 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46054948 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403965.97107778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.71575815 PAW double counting = 61648.80616090 -60028.10327849 entropy T*S EENTRO = 0.00416702 eigenvalues EBANDS = -2300.24062386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.11609485 eV energy without entropy = -387.12026186 energy(sigma->0) = -387.11748385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.5432503E+01 (-0.1884462E+00) number of electron 674.0000010 magnetization 46.1044588 augmentation part 200.1965544 magnetization 31.3238859 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.037607 electrons x Angstroem Tr[quadrupol] -14393.356543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -0.546756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87113E+00 rms(broyden)= 0.87110E+00 rms(prec ) = 0.91654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 2.1195 1.4092 1.4092 1.0683 0.5346 0.5346 0.3772 0.1114 0.2741 0.2741 0.2439 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10551703 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403997.78022001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.43013233 PAW double counting = 61565.69488679 -59943.44565977 entropy T*S EENTRO = 0.00014118 eigenvalues EBANDS = -2273.76564482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.54859754 eV energy without entropy = -392.54873872 energy(sigma->0) = -392.54864460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.1158036E+01 (-0.3246990E-01) number of electron 674.0000010 magnetization 43.9136743 augmentation part 200.1515582 magnetization 29.3705079 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.072643 electrons x Angstroem Tr[quadrupol] -14393.448680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -1.056125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72861E+00 rms(broyden)= 0.72860E+00 rms(prec ) = 0.76076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 1.9583 1.7779 1.1565 1.1565 0.6770 0.6770 0.5517 0.1114 0.2748 0.2748 0.2909 0.2282 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59603540 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404002.97588132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.80216819 PAW double counting = 61530.23742262 -59907.49430712 entropy T*S EENTRO = -0.00112042 eigenvalues EBANDS = -2269.08320060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.70663350 eV energy without entropy = -393.70551308 energy(sigma->0) = -393.70626003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11019 total energy-change (2. order) :-0.2457874E+01 (-0.5442385E-01) number of electron 674.0000010 magnetization 41.3732254 augmentation part 200.1408515 magnetization 27.4974817 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.117549 electrons x Angstroem Tr[quadrupol] -14393.495818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -1.709008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66763E+00 rms(broyden)= 0.66762E+00 rms(prec ) = 0.70782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 2.1449 2.1449 0.9908 0.9908 0.8279 0.8279 0.5577 0.1114 0.3781 0.2769 0.2769 0.2511 0.2048 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94290283 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404004.10971764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.26926585 PAW double counting = 61450.09830256 -59826.37794667 entropy T*S EENTRO = -0.00323725 eigenvalues EBANDS = -2269.19632718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.16450775 eV energy without entropy = -396.16127049 energy(sigma->0) = -396.16342866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) :-0.2643993E+01 (-0.6406632E-01) number of electron 674.0000010 magnetization 40.4114624 augmentation part 200.1243511 magnetization 27.4986015 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.148863 electrons x Angstroem Tr[quadrupol] -14393.543332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000648 eV added-field ion interaction -5.717455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60013E+00 rms(broyden)= 0.60012E+00 rms(prec ) = 0.62584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 2.1546 2.1546 0.9986 0.9986 0.8886 0.8886 0.4816 0.4816 0.1114 0.2792 0.2792 0.2513 0.2513 0.2153 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.93421139 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404006.94867962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.47109147 PAW double counting = 61377.12298452 -59752.51019394 entropy T*S EENTRO = -0.01487578 eigenvalues EBANDS = -2264.07528898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.80850118 eV energy without entropy = -398.79362540 energy(sigma->0) = -398.80354259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.8900603E+00 (-0.1064649E-01) number of electron 674.0000010 magnetization 38.2930606 augmentation part 200.1163825 magnetization 25.8177515 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.151005 electrons x Angstroem Tr[quadrupol] -14393.604965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000667 eV added-field ion interaction -7.601891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57238E+00 rms(broyden)= 0.57238E+00 rms(prec ) = 0.58854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7518 2.2255 2.2255 1.1584 1.1584 1.0152 1.0152 0.5483 0.5174 0.5174 0.1114 0.2756 0.2756 0.3149 0.2494 0.2043 0.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04975639 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404008.57439854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.75439539 PAW double counting = 61372.90038571 -59748.25808955 entropy T*S EENTRO = -0.02011088 eigenvalues EBANDS = -2260.76274975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.69856148 eV energy without entropy = -399.67845060 energy(sigma->0) = -399.69185786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11643 total energy-change (2. order) :-0.1684728E+01 (-0.3361984E-01) number of electron 674.0000010 magnetization 32.8828470 augmentation part 200.0931046 magnetization 21.3164687 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.143563 electrons x Angstroem Tr[quadrupol] -14393.971799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction -6.798930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54295E+00 rms(broyden)= 0.54294E+00 rms(prec ) = 0.55565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8280 3.4072 2.0574 1.4303 1.4303 0.9622 0.9622 0.6798 0.6054 0.6054 0.1114 0.3446 0.2762 0.2762 0.2633 0.2449 0.2035 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.85278133 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404013.15688551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.41168480 PAW double counting = 61377.42478855 -59752.97503838 entropy T*S EENTRO = -0.02170632 eigenvalues EBANDS = -2257.13116388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.38328966 eV energy without entropy = -401.36158334 energy(sigma->0) = -401.37605422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13979 total energy-change (2. order) :-0.3917534E+01 (-0.1690305E+00) number of electron 674.0000010 magnetization 27.2577069 augmentation part 200.0241296 magnetization 17.6941542 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.175119 electrons x Angstroem Tr[quadrupol] -14394.410883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000897 eV added-field ion interaction -8.293344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53054E+00 rms(broyden)= 0.53052E+00 rms(prec ) = 0.56927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 5.3236 2.1174 1.5374 1.5374 0.9305 0.9305 0.7689 0.6413 0.6413 0.4953 0.1114 0.2757 0.2757 0.3197 0.2560 0.2402 0.2041 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.35807323 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404016.79990636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.38431457 PAW double counting = 61331.83002628 -59707.43713441 entropy T*S EENTRO = -0.01404431 eigenvalues EBANDS = -2252.83440261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.30082387 eV energy without entropy = -405.28677956 energy(sigma->0) = -405.29614243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14144 total energy-change (2. order) :-0.3737065E+01 (-0.1483220E+00) number of electron 674.0000010 magnetization 22.6167919 augmentation part 199.9360416 magnetization 15.3117541 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.213658 electrons x Angstroem Tr[quadrupol] -14394.555282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001335 eV added-field ion interaction -10.118482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64559E+00 rms(broyden)= 0.64558E+00 rms(prec ) = 0.71581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 7.0702 2.1158 1.6043 1.6043 0.9619 0.9619 0.6510 0.6510 0.6839 0.5605 0.1114 0.3381 0.2759 0.2759 0.2635 0.2545 0.2169 0.2040 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.53249681 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404007.61376784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36845245 PAW double counting = 61245.92850974 -59621.33371439 entropy T*S EENTRO = -0.02618738 eigenvalues EBANDS = -2261.10592767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03788854 eV energy without entropy = -409.01170116 energy(sigma->0) = -409.02915941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13154 total energy-change (2. order) :-0.1675015E+01 (-0.7282217E-01) number of electron 674.0000010 magnetization 21.3096085 augmentation part 199.9298284 magnetization 16.0538434 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.225608 electrons x Angstroem Tr[quadrupol] -14394.701034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction -8.665066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59160E+00 rms(broyden)= 0.59159E+00 rms(prec ) = 0.64186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 7.2640 2.1098 1.6180 1.6180 0.9738 0.9738 0.6681 0.6681 0.6352 0.5264 0.1114 0.3425 0.2761 0.2761 0.2609 0.2609 0.2178 0.2041 0.1947 0.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98575967 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403994.16098851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79806620 PAW double counting = 61195.62488105 -59571.24521307 entropy T*S EENTRO = -0.02816596 eigenvalues EBANDS = -2275.89949226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71290313 eV energy without entropy = -410.68473717 energy(sigma->0) = -410.70351448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.7166118E+00 (-0.5606854E-02) number of electron 674.0000010 magnetization 22.4348957 augmentation part 199.9261853 magnetization 17.8802338 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.227146 electrons x Angstroem Tr[quadrupol] -14394.720354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction -8.046408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58716E+00 rms(broyden)= 0.58716E+00 rms(prec ) = 0.63170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 7.1546 2.1123 1.5791 1.5791 0.9536 0.9536 0.4761 0.6266 0.6266 0.6342 0.6342 0.4090 0.1114 0.2763 0.2763 0.3041 0.2586 0.2369 0.2040 0.2123 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60439685 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403989.04130222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05059220 PAW double counting = 61189.69843633 -59565.51667414 entropy T*S EENTRO = -0.02507139 eigenvalues EBANDS = -2281.41214227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42951491 eV energy without entropy = -411.40444351 energy(sigma->0) = -411.42115778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.4917587E-01 (-0.2777158E-02) number of electron 674.0000010 magnetization 24.4848057 augmentation part 199.9342282 magnetization 19.1944737 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.219612 electrons x Angstroem Tr[quadrupol] -14394.830972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction -7.124279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54678E+00 rms(broyden)= 0.54678E+00 rms(prec ) = 0.58421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 6.9894 2.0816 1.5935 1.5387 1.5387 0.9441 0.9441 0.6730 0.6730 0.6290 0.5709 0.5709 0.1114 0.2758 0.2758 0.3456 0.3116 0.2537 0.2435 0.2041 0.2128 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.52662439 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403994.65656784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12438720 PAW double counting = 61195.53742506 -59571.16566823 entropy T*S EENTRO = -0.02998503 eigenvalues EBANDS = -2276.92880434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38033904 eV energy without entropy = -411.35035400 energy(sigma->0) = -411.37034403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) : 0.1958044E+00 (-0.5308963E-02) number of electron 674.0000010 magnetization 27.1324095 augmentation part 199.9329743 magnetization 20.5950346 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.215484 electrons x Angstroem Tr[quadrupol] -14394.910630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction -7.633299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51905E+00 rms(broyden)= 0.51904E+00 rms(prec ) = 0.55311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 6.8165 2.7461 2.0474 1.5183 1.5183 0.9516 0.9516 0.7143 0.7143 0.6219 0.6219 0.6380 0.1114 0.3847 0.2758 0.2758 0.3147 0.2538 0.2450 0.2141 0.2041 0.2008 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.01765722 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404002.02673627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41879493 PAW double counting = 61223.50773009 -59599.16886092 entropy T*S EENTRO = -0.02719925 eigenvalues EBANDS = -2269.11817021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18453466 eV energy without entropy = -411.15733540 energy(sigma->0) = -411.17546824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) : 0.8860759E-01 (-0.5151242E-02) number of electron 674.0000010 magnetization 31.8420756 augmentation part 199.9354626 magnetization 23.9246804 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.215726 electrons x Angstroem Tr[quadrupol] -14394.934755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001361 eV added-field ion interaction -8.285502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47711E+00 rms(broyden)= 0.47710E+00 rms(prec ) = 0.50635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 6.5908 5.3213 2.0068 1.4954 1.4954 1.0427 1.0427 0.7394 0.7394 0.6724 0.6724 0.6101 0.5249 0.1114 0.3475 0.2760 0.2760 0.3022 0.2561 0.2412 0.2128 0.2041 0.1800 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.36545148 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404006.81365327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64070686 PAW double counting = 61266.31679142 -59642.30846278 entropy T*S EENTRO = -0.01515485 eigenvalues EBANDS = -2263.49385566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09592707 eV energy without entropy = -411.08077222 energy(sigma->0) = -411.09087545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12435 total energy-change (2. order) : 0.9338445E-01 (-0.1286177E-01) number of electron 674.0000010 magnetization 31.1873832 augmentation part 199.9586629 magnetization 21.6368945 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.218305 electrons x Angstroem Tr[quadrupol] -14394.922919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction -9.035909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57627E+00 rms(broyden)= 0.57626E+00 rms(prec ) = 0.59468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0056 6.7259 4.6451 2.0058 1.4933 1.4933 1.0332 1.0332 0.7404 0.7404 0.6794 0.6794 0.6185 0.5223 0.1489 0.1114 0.3462 0.2760 0.2760 0.3023 0.2559 0.2414 0.2128 0.2041 0.1797 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61501192 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404006.73767374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06523748 PAW double counting = 61329.52106665 -59706.28769841 entropy T*S EENTRO = -0.00929897 eigenvalues EBANDS = -2262.38143731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00254262 eV energy without entropy = -410.99324366 energy(sigma->0) = -410.99944297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10050 total energy-change (2. order) :-0.1610414E+00 (-0.5481934E-03) number of electron 674.0000010 magnetization 19.7552190 augmentation part 199.9571086 magnetization 10.3786396 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.216599 electrons x Angstroem Tr[quadrupol] -14394.908617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction -8.965298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55701E+00 rms(broyden)= 0.55701E+00 rms(prec ) = 0.57590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 8.7460 2.0564 2.0564 1.9830 1.5251 1.5251 1.1269 1.1269 0.8355 0.8355 0.6472 0.6472 0.5949 0.5949 0.1114 0.3664 0.2759 0.2759 0.3110 0.2830 0.2540 0.2421 0.2128 0.2041 0.1783 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68564413 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -404005.79575855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86496929 PAW double counting = 61322.40126262 -59699.10139442 entropy T*S EENTRO = -0.00870414 eigenvalues EBANDS = -2263.42185272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16358404 eV energy without entropy = -411.15487990 energy(sigma->0) = -411.16068266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16458 total energy-change (2. order) :-0.8841002E+00 (-0.7283368E-01) number of electron 674.0000010 magnetization 12.5352690 augmentation part 200.0106019 magnetization 7.8102215 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.167731 electrons x Angstroem Tr[quadrupol] -14394.227687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000823 eV added-field ion interaction -6.442123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54907E+00 rms(broyden)= 0.54904E+00 rms(prec ) = 0.55859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 12.2546 2.3383 2.3383 2.0098 1.5339 1.5339 1.2253 1.2253 0.8072 0.8072 0.6595 0.6595 0.6165 0.6165 0.4304 0.1114 0.2759 0.2759 0.3330 0.3065 0.2568 0.2568 0.2406 0.2128 0.2041 0.1784 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20936869 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403959.03643288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46792027 PAW double counting = 61203.23401731 -59580.09152244 entropy T*S EENTRO = -0.03039518 eigenvalues EBANDS = -2312.01288978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04768426 eV energy without entropy = -412.01728908 energy(sigma->0) = -412.03755253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15770 total energy-change (2. order) :-0.2136470E+00 (-0.2512935E-01) number of electron 674.0000010 magnetization 6.4814101 augmentation part 200.0325124 magnetization 4.6127741 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134876 electrons x Angstroem Tr[quadrupol] -14393.634686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction -5.180273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53803E+00 rms(broyden)= 0.53801E+00 rms(prec ) = 0.55018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 15.8090 2.3118 2.3118 2.0422 1.5773 1.5773 1.2339 1.2339 0.7543 0.7543 0.6635 0.6635 0.6514 0.6514 0.4690 0.1114 0.2759 0.2759 0.3207 0.3207 0.2868 0.2604 0.2399 0.2126 0.2040 0.2001 0.1781 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47150994 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403925.83520367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02498285 PAW double counting = 61138.52991260 -59515.60801190 entropy T*S EENTRO = 0.00331043 eigenvalues EBANDS = -2346.06008125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26133125 eV energy without entropy = -412.26464168 energy(sigma->0) = -412.26243472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14773 total energy-change (2. order) :-0.7893617E+00 (-0.1384941E-01) number of electron 674.0000010 magnetization 5.3876258 augmentation part 200.0569718 magnetization 4.3790788 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.115326 electrons x Angstroem Tr[quadrupol] -14393.134814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -2.708941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31836E+00 rms(broyden)= 0.31836E+00 rms(prec ) = 0.32579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 16.1733 2.3064 2.3064 2.0433 1.5871 1.5871 1.2266 1.2266 0.7367 0.7367 0.6696 0.6696 0.6325 0.6325 0.4543 0.1114 0.2760 0.2760 0.3107 0.3107 0.3050 0.2694 0.2359 0.2359 0.2041 0.2129 0.1766 0.1745 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94298503 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403902.63169498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11495113 PAW double counting = 61092.89367678 -59469.97545628 entropy T*S EENTRO = 0.01314935 eigenvalues EBANDS = -2371.62055374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.05069297 eV energy without entropy = -413.06384232 energy(sigma->0) = -413.05507609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.4086036E+00 (-0.1080554E-02) number of electron 674.0000010 magnetization 6.1910233 augmentation part 200.0610872 magnetization 5.3638527 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.112037 electrons x Angstroem Tr[quadrupol] -14393.073362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -1.628863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27509E+00 rms(broyden)= 0.27509E+00 rms(prec ) = 0.28085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 15.9698 2.3610 2.3610 2.0136 1.5999 1.5999 1.2243 1.2243 0.7086 0.7086 0.7361 0.6455 0.6455 0.6126 0.5214 0.5214 0.4355 0.1114 0.2759 0.2759 0.3276 0.3044 0.2631 0.2631 0.2408 0.2128 0.2041 0.1784 0.1735 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02308450 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403896.17990570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67338310 PAW double counting = 61093.51639690 -59470.64731946 entropy T*S EENTRO = 0.00795575 eigenvalues EBANDS = -2379.06514137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.45929654 eV energy without entropy = -413.46725229 energy(sigma->0) = -413.46194846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.1641437E+00 (-0.5386954E-03) number of electron 674.0000010 magnetization 4.1610555 augmentation part 200.0648695 magnetization 3.2491350 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.111325 electrons x Angstroem Tr[quadrupol] -14393.006182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -1.286369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26235E+00 rms(broyden)= 0.26235E+00 rms(prec ) = 0.26835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 19.2253 2.3302 2.3302 1.9465 1.9465 1.6762 1.3117 1.3117 0.9705 0.9705 0.6746 0.6746 0.6791 0.6791 0.6420 0.6420 0.4798 0.1114 0.3553 0.2759 0.2759 0.3261 0.3034 0.2536 0.2536 0.2416 0.2128 0.2041 0.1782 0.1734 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36558349 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403893.17551021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47955350 PAW double counting = 61118.18329876 -59495.51598280 entropy T*S EENTRO = 0.01036446 eigenvalues EBANDS = -2382.18299724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62344029 eV energy without entropy = -413.63380475 energy(sigma->0) = -413.62689511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14085 total energy-change (2. order) :-0.7139373E+00 (-0.5655205E-02) number of electron 674.0000010 magnetization 2.1392864 augmentation part 200.1258640 magnetization 1.6346760 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.066520 electrons x Angstroem Tr[quadrupol] -14391.861158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -3.348738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14540E+00 rms(broyden)= 0.14540E+00 rms(prec ) = 0.15123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 21.0670 2.1215 2.1215 2.2034 2.2034 1.5399 1.4224 1.4224 1.0070 1.0070 0.7309 0.7309 0.6390 0.6390 0.6544 0.6544 0.5866 0.4246 0.1114 0.3560 0.2759 0.2759 0.3098 0.2935 0.2534 0.2534 0.2410 0.2128 0.2041 0.1782 0.1734 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30344720 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403855.84854719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43954339 PAW double counting = 61185.16149577 -59563.57275870 entropy T*S EENTRO = 0.00207450 eigenvalues EBANDS = -2416.03488229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33737757 eV energy without entropy = -414.33945208 energy(sigma->0) = -414.33806908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12791 total energy-change (2. order) :-0.5138803E+00 (-0.2601554E-02) number of electron 674.0000010 magnetization 1.2930441 augmentation part 200.1499487 magnetization 1.1832862 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.053143 electrons x Angstroem Tr[quadrupol] -14391.321365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -1.406866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10236E+00 rms(broyden)= 0.10236E+00 rms(prec ) = 0.10863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 21.5973 2.0442 2.0442 2.2676 2.2676 1.4905 1.4905 1.5515 1.0579 1.0579 0.7913 0.7913 0.6417 0.6417 0.6491 0.6491 0.6527 0.1114 0.3829 0.3829 0.2759 0.2759 0.3170 0.3170 0.2880 0.2569 0.2486 0.2420 0.2128 0.2041 0.1783 0.1734 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24536651 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403834.71362189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80152374 PAW double counting = 61191.24242083 -59569.89352465 entropy T*S EENTRO = -0.00217375 eigenvalues EBANDS = -2438.74349840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85125787 eV energy without entropy = -414.84908413 energy(sigma->0) = -414.85053329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.4595130E+00 (-0.1536851E-02) number of electron 674.0000010 magnetization 1.1643881 augmentation part 200.1557081 magnetization 1.2054850 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.014907 electrons x Angstroem Tr[quadrupol] -14390.841177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.750441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97775E-01 rms(broyden)= 0.97772E-01 rms(prec ) = 0.10685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 21.7420 2.3149 2.3149 2.0107 2.0107 1.5444 1.5444 1.5456 1.0969 1.0969 0.8153 0.8153 0.6431 0.6431 0.6694 0.6243 0.6243 0.4604 0.4604 0.1114 0.3531 0.2759 0.2759 0.3191 0.2984 0.2576 0.2506 0.2425 0.2041 0.2128 0.2272 0.1783 0.1734 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90186761 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403819.43603894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30227863 PAW double counting = 61191.45424096 -59570.08314161 entropy T*S EENTRO = -0.00241937 eigenvalues EBANDS = -2454.65980792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31077091 eV energy without entropy = -415.30835154 energy(sigma->0) = -415.30996446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.2380922E+00 (-0.8750122E-03) number of electron 674.0000010 magnetization 1.1490079 augmentation part 200.1578646 magnetization 1.2081889 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.005297 electrons x Angstroem Tr[quadrupol] -14390.538386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.329866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83695E-01 rms(broyden)= 0.83693E-01 rms(prec ) = 0.95193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 22.0760 2.5535 2.5535 1.9841 1.9841 1.4219 1.4219 1.3230 1.3230 1.1997 0.8888 0.8888 0.7412 0.7412 0.6508 0.6508 0.6555 0.6555 0.4731 0.1114 0.2759 0.2759 0.3567 0.3354 0.3066 0.2828 0.2527 0.2527 0.2413 0.2128 0.2041 0.1782 0.1683 0.1732 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98218024 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403809.62919273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04636719 PAW double counting = 61194.96277894 -59573.56231059 entropy T*S EENTRO = -0.00235573 eigenvalues EBANDS = -2465.55858023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54886316 eV energy without entropy = -415.54650742 energy(sigma->0) = -415.54807791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12210 total energy-change (2. order) :-0.8811420E-01 (-0.2148360E-02) number of electron 674.0000010 magnetization 0.8387582 augmentation part 200.1626242 magnetization 0.8761394 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.012528 electrons x Angstroem Tr[quadrupol] -14389.868919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.817571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71634E-01 rms(broyden)= 0.71632E-01 rms(prec ) = 0.75287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 22.4917 2.6421 2.6421 1.9953 1.9953 1.6715 1.6715 1.3760 1.3760 0.9478 0.9478 0.8849 0.7601 0.7601 0.6408 0.6408 0.6309 0.6309 0.4900 0.4231 0.1114 0.3666 0.2759 0.2759 0.3148 0.3011 0.2769 0.2414 0.2539 0.2503 0.2128 0.2041 0.1783 0.1734 0.1684 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46988091 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403789.82880690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92135857 PAW double counting = 61202.52144129 -59581.06866427 entropy T*S EENTRO = -0.00249694 eigenvalues EBANDS = -2485.86193976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63697736 eV energy without entropy = -415.63448042 energy(sigma->0) = -415.63614504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11593 total energy-change (2. order) : 0.2653089E-01 (-0.1149234E-02) number of electron 674.0000010 magnetization 0.6111504 augmentation part 200.1665615 magnetization 0.6853416 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.013966 electrons x Angstroem Tr[quadrupol] -14389.362683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.869742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65207E-01 rms(broyden)= 0.65206E-01 rms(prec ) = 0.67460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 22.7848 2.6467 2.6467 2.0065 2.0065 2.2302 1.3819 1.3819 1.4840 0.9987 0.9987 0.8984 0.7912 0.7912 0.6439 0.6439 0.6630 0.6238 0.6238 0.4532 0.1114 0.3678 0.2759 0.2759 0.3410 0.3090 0.2932 0.2634 0.2537 0.2414 0.2492 0.2128 0.2041 0.1783 0.1734 0.1684 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52205124 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403774.72636522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91852755 PAW double counting = 61201.06242093 -59579.52893521 entropy T*S EENTRO = -0.00209768 eigenvalues EBANDS = -2501.06829783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61044647 eV energy without entropy = -415.60834879 energy(sigma->0) = -415.60974725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) :-0.1158331E+00 (-0.6105324E-03) number of electron 674.0000010 magnetization 0.5263775 augmentation part 200.1646993 magnetization 0.6099529 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.013985 electrons x Angstroem Tr[quadrupol] -14389.081091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.829194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59143E-01 rms(broyden)= 0.59142E-01 rms(prec ) = 0.62734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 22.9634 3.0542 2.5962 2.5962 2.0200 2.0200 1.4590 1.4590 1.4291 1.0573 1.0573 0.8347 0.8347 0.7982 0.6668 0.6668 0.6879 0.6879 0.6659 0.5199 0.4262 0.1114 0.3677 0.2759 0.2759 0.3277 0.3094 0.2894 0.2041 0.2128 0.2537 0.2537 0.2414 0.2465 0.1783 0.1734 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48150280 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403766.00616347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80221321 PAW double counting = 61189.77814302 -59568.07097132 entropy T*S EENTRO = -0.00155621 eigenvalues EBANDS = -2509.92169736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72627958 eV energy without entropy = -415.72472337 energy(sigma->0) = -415.72576084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12046 total energy-change (2. order) :-0.1148155E+00 (-0.1161110E-02) number of electron 674.0000010 magnetization 0.4685623 augmentation part 200.1606284 magnetization 0.5183001 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.008509 electrons x Angstroem Tr[quadrupol] -14388.643866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.504542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54243E-01 rms(broyden)= 0.54242E-01 rms(prec ) = 0.60088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 23.0290 4.4085 2.0144 2.0144 2.2143 2.2143 1.7206 1.4817 1.4817 1.1566 1.1566 0.8596 0.8596 0.7805 0.7805 0.6524 0.6524 0.7107 0.6237 0.6237 0.4344 0.1114 0.3966 0.3587 0.2759 0.2759 0.3209 0.3033 0.2849 0.2041 0.2128 0.2529 0.2529 0.2423 0.2433 0.1783 0.1734 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15685433 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403753.19340944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68129080 PAW double counting = 61181.30739518 -59559.41514196 entropy T*S EENTRO = -0.00101032 eigenvalues EBANDS = -2522.58932342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84109509 eV energy without entropy = -415.84008476 energy(sigma->0) = -415.84075831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.8675433E-01 (-0.8004696E-03) number of electron 674.0000010 magnetization 0.3188728 augmentation part 200.1606021 magnetization 0.3450102 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.007600 electrons x Angstroem Tr[quadrupol] -14388.210219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.405294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38850E-01 rms(broyden)= 0.38848E-01 rms(prec ) = 0.45560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 23.1568 5.6693 2.4693 2.4693 1.9989 1.9989 1.9542 1.3851 1.3851 1.1700 1.1700 0.9592 0.9592 0.7996 0.7996 0.7360 0.6523 0.6523 0.6386 0.6386 0.5138 0.4270 0.1114 0.3543 0.3543 0.2759 0.2759 0.3091 0.2993 0.2832 0.2041 0.2128 0.2528 0.2520 0.2422 0.2422 0.1783 0.1734 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24701933 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403740.72039498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55744662 PAW double counting = 61186.95300429 -59565.06620258 entropy T*S EENTRO = -0.00138242 eigenvalues EBANDS = -2534.10958942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92784942 eV energy without entropy = -415.92646699 energy(sigma->0) = -415.92738861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11639 total energy-change (2. order) :-0.1258249E+00 (-0.5692960E-03) number of electron 674.0000010 magnetization 0.2042554 augmentation part 200.1603585 magnetization 0.2147385 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.023140 electrons x Angstroem Tr[quadrupol] -14387.977261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.164937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30915E-01 rms(broyden)= 0.30913E-01 rms(prec ) = 0.39873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 23.2339 6.4736 2.5613 2.5613 1.9991 1.9991 1.9619 1.3926 1.3926 1.2017 1.2017 0.9786 0.9786 0.7988 0.7988 0.7232 0.6580 0.6580 0.6371 0.6371 0.5034 0.5034 0.4265 0.1114 0.3811 0.2759 0.2759 0.3421 0.3096 0.2990 0.2808 0.2041 0.2128 0.2526 0.2526 0.2419 0.2419 0.1783 0.1734 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48736211 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403733.57805633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40362558 PAW double counting = 61188.67751067 -59566.79263432 entropy T*S EENTRO = -0.00155580 eigenvalues EBANDS = -2540.46217602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05367437 eV energy without entropy = -416.05211857 energy(sigma->0) = -416.05315577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.5637292E-01 (-0.1547114E-03) number of electron 674.0000010 magnetization 0.0701129 augmentation part 200.1585747 magnetization 0.0786693 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.032129 electrons x Angstroem Tr[quadrupol] -14387.933943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.521597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21118E-01 rms(broyden)= 0.21118E-01 rms(prec ) = 0.27151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 23.2371 8.5130 2.5975 2.5975 1.9990 1.9990 1.9672 1.4042 1.4042 1.4395 1.4395 0.9939 0.9939 0.8019 0.8019 0.7753 0.7753 0.6529 0.6529 0.6265 0.6265 0.6319 0.4258 0.1114 0.3852 0.3602 0.2759 0.2759 0.3261 0.3062 0.2953 0.2771 0.2041 0.2128 0.2525 0.2525 0.2419 0.2419 0.1783 0.1734 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13068720 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403732.29016642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34449846 PAW double counting = 61188.60897149 -59566.71741950 entropy T*S EENTRO = -0.00165614 eigenvalues EBANDS = -2541.39721213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11004728 eV energy without entropy = -416.10839115 energy(sigma->0) = -416.10949524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11525 total energy-change (2. order) :-0.1161168E+00 (-0.2495801E-03) number of electron 674.0000010 magnetization 0.0089170 augmentation part 200.1561568 magnetization 0.0181763 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.046660 electrons x Angstroem Tr[quadrupol] -14387.880708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -2.070544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14546E-01 rms(broyden)= 0.14546E-01 rms(prec ) = 0.16985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 23.2891 9.8341 2.6910 2.6910 1.9993 1.9993 1.8876 1.4089 1.4089 1.5827 1.5144 0.9945 0.9945 0.8037 0.8037 0.8261 0.8261 0.6520 0.6520 0.6292 0.6292 0.6193 0.4720 0.4305 0.1114 0.3675 0.3629 0.2759 0.2759 0.3152 0.3012 0.2962 0.2756 0.2041 0.2128 0.2525 0.2525 0.2418 0.2418 0.1783 0.1734 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58170675 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403731.45645746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23502747 PAW double counting = 61193.34211284 -59571.49082792 entropy T*S EENTRO = -0.00186859 eigenvalues EBANDS = -2541.64810692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22616410 eV energy without entropy = -416.22429550 energy(sigma->0) = -416.22554123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.5688120E-01 (-0.6847729E-04) number of electron 674.0000010 magnetization -0.0531364 augmentation part 200.1575678 magnetization -0.0397346 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.054832 electrons x Angstroem Tr[quadrupol] -14387.874025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -2.269575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92548E-02 rms(broyden)= 0.92543E-02 rms(prec ) = 0.10283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 23.3276 10.7662 2.7305 2.7305 2.0007 2.0007 1.9446 1.9446 1.4118 1.4118 1.2081 0.9874 0.9874 0.9325 0.9325 0.7972 0.7972 0.6544 0.6544 0.6541 0.6541 0.6199 0.6199 0.4295 0.1114 0.3775 0.3680 0.2759 0.2759 0.3243 0.3058 0.2999 0.2806 0.2041 0.2128 0.2583 0.2529 0.2529 0.2419 0.2419 0.1783 0.1734 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38265181 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403731.25121888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18092749 PAW double counting = 61194.28647709 -59572.45736871 entropy T*S EENTRO = -0.00186148 eigenvalues EBANDS = -2541.63490236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28304529 eV energy without entropy = -416.28118381 energy(sigma->0) = -416.28242480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.2376353E-01 (-0.3176261E-04) number of electron 674.0000010 magnetization -0.0424437 augmentation part 200.1596868 magnetization -0.0208501 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.062540 electrons x Angstroem Tr[quadrupol] -14387.901214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.402000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79873E-02 rms(broyden)= 0.79870E-02 rms(prec ) = 0.84150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 23.2853 11.1261 2.6462 1.8021 1.8021 1.9888 1.6760 1.6760 1.5783 1.1476 0.9944 0.9944 0.7940 0.7940 0.8374 0.6257 0.6257 0.5218 0.5218 0.5234 0.4026 0.3618 0.3478 0.3478 0.3040 0.3040 0.3015 0.1697 0.1668 0.1736 0.1783 0.1897 0.2003 0.2120 0.2778 0.2409 0.2512 0.2512 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25020048 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403731.85041519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16132720 PAW double counting = 61192.61480419 -59570.79218999 entropy T*S EENTRO = -0.00180957 eigenvalues EBANDS = -2540.90097568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30680882 eV energy without entropy = -416.30499925 energy(sigma->0) = -416.30620563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9958 total energy-change (2. order) :-0.3449801E-02 (-0.1167775E-04) number of electron 674.0000010 magnetization 0.0002380 augmentation part 200.1602375 magnetization 0.0210204 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.066011 electrons x Angstroem Tr[quadrupol] -14387.916107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -2.535329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59235E-02 rms(broyden)= 0.59232E-02 rms(prec ) = 0.63229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 23.1646 11.4660 2.5724 2.3454 1.8095 1.8095 1.7485 1.7485 1.5193 1.5193 0.9841 0.9262 0.9262 0.7942 0.7942 0.6221 0.5974 0.5974 0.5231 0.5231 0.3957 0.3957 0.3550 0.3550 0.3334 0.3059 0.3059 0.3007 0.1875 0.1783 0.1699 0.1668 0.1735 0.2005 0.2120 0.2779 0.2514 0.2514 0.2490 0.2409 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11685864 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403732.56600421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16259101 PAW double counting = 61192.94303498 -59571.13467593 entropy T*S EENTRO = -0.00179339 eigenvalues EBANDS = -2540.04251948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31025862 eV energy without entropy = -416.30846524 energy(sigma->0) = -416.30966083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9430 total energy-change (2. order) :-0.5176391E-02 (-0.1083129E-04) number of electron 674.0000010 magnetization 0.0142932 augmentation part 200.1595292 magnetization 0.0239557 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.071931 electrons x Angstroem Tr[quadrupol] -14387.956111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction -2.548073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42273E-02 rms(broyden)= 0.42271E-02 rms(prec ) = 0.50532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 23.1125 11.7404 2.6689 1.8072 1.8072 2.3565 1.7558 1.7558 1.6632 1.6632 0.9572 0.9572 0.9951 0.8104 0.8104 0.6978 0.6177 0.6177 0.5366 0.5366 0.5392 0.4103 0.3666 0.3504 0.3504 0.1668 0.1713 0.1730 0.1764 0.1782 0.2019 0.3092 0.3092 0.3002 0.3002 0.2123 0.2773 0.2401 0.2429 0.2509 0.2509 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10409039 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403733.81536597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16440608 PAW double counting = 61192.74004942 -59570.93810696 entropy T*S EENTRO = -0.00183455 eigenvalues EBANDS = -2538.78092317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31543501 eV energy without entropy = -416.31360047 energy(sigma->0) = -416.31482350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8636 total energy-change (2. order) :-0.3637616E-02 (-0.5819904E-05) number of electron 674.0000010 magnetization 0.0092718 augmentation part 200.1585298 magnetization 0.0117758 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.076255 electrons x Angstroem Tr[quadrupol] -14387.984448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -2.701234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30337E-02 rms(broyden)= 0.30335E-02 rms(prec ) = 0.37462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 23.1075 11.9149 2.7967 2.5058 1.8051 1.8051 1.6928 1.6928 1.7087 1.4316 1.4316 0.9987 0.9987 0.8159 0.8159 0.7656 0.5323 0.5323 0.6233 0.6233 0.5770 0.4139 0.4139 0.3588 0.3444 0.3444 0.1668 0.1703 0.1736 0.1791 0.1782 0.2014 0.2123 0.3088 0.3088 0.3001 0.2944 0.2765 0.2513 0.2513 0.2487 0.2402 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95091055 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403735.05685104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16825649 PAW double counting = 61191.66609365 -59569.86337093 entropy T*S EENTRO = -0.00185252 eigenvalues EBANDS = -2537.39450858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31907263 eV energy without entropy = -416.31722012 energy(sigma->0) = -416.31845513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7903 total energy-change (2. order) :-0.2528328E-02 (-0.3466003E-05) number of electron 674.0000010 magnetization -0.0009751 augmentation part 200.1579630 magnetization -0.0004325 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.080317 electrons x Angstroem Tr[quadrupol] -14388.020061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -2.605499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24545E-02 rms(broyden)= 0.24542E-02 rms(prec ) = 0.30642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 23.1585 11.9718 3.2337 2.4850 1.8078 1.8078 2.0477 1.7108 1.7108 1.4433 1.4433 0.9640 0.9640 0.8098 0.8098 0.8310 0.6932 0.6932 0.5335 0.5335 0.5730 0.5730 0.4079 0.3737 0.3450 0.3450 0.3492 0.1668 0.1703 0.1747 0.1747 0.1783 0.2013 0.3076 0.3076 0.2126 0.3008 0.2865 0.2742 0.2513 0.2513 0.2481 0.2402 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04662685 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403736.06716425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17095329 PAW double counting = 61190.68812567 -59568.88612919 entropy T*S EENTRO = -0.00186688 eigenvalues EBANDS = -2536.48439619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32160096 eV energy without entropy = -416.31973408 energy(sigma->0) = -416.32097867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6759 total energy-change (2. order) :-0.1112592E-02 (-0.1155295E-05) number of electron 674.0000010 magnetization -0.0109693 augmentation part 200.1579014 magnetization -0.0087177 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.082657 electrons x Angstroem Tr[quadrupol] -14388.044236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -2.434808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21957E-02 rms(broyden)= 0.21955E-02 rms(prec ) = 0.27083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 16.1465 12.0288 3.0001 2.6344 1.6880 1.6880 1.9716 1.6109 1.6109 0.9918 0.9918 0.7625 0.7625 0.8304 0.8304 0.6952 0.5415 0.5415 0.5378 0.4273 0.4273 0.3933 0.3933 0.3620 0.3383 0.1629 0.1629 0.1667 0.1733 0.1781 0.2132 0.3088 0.2943 0.2818 0.2775 0.2681 0.2346 0.2500 0.2453 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21730688 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403736.59957300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17201697 PAW double counting = 61190.15519663 -59568.35300560 entropy T*S EENTRO = -0.00186670 eigenvalues EBANDS = -2536.12503847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32271355 eV energy without entropy = -416.32084686 energy(sigma->0) = -416.32209132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6732 total energy-change (2. order) :-0.8756116E-03 (-0.9703917E-06) number of electron 674.0000010 magnetization -0.0055766 augmentation part 200.1578273 magnetization -0.0008419 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.084464 electrons x Angstroem Tr[quadrupol] -14388.079023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -1.984005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14204E-02 rms(broyden)= 0.14200E-02 rms(prec ) = 0.16424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 16.1537 12.0858 3.2172 2.6743 1.7035 1.7035 2.1048 1.6481 1.6481 1.0011 1.0011 0.9800 0.7540 0.7540 0.7208 0.7208 0.5858 0.5858 0.5319 0.4274 0.4274 0.4016 0.4016 0.3920 0.3542 0.1633 0.1633 0.1667 0.1733 0.1780 0.3205 0.2133 0.3087 0.2937 0.2814 0.2756 0.2680 0.2328 0.2451 0.2407 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66810139 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403737.07055013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17314609 PAW double counting = 61189.92284202 -59568.11948943 entropy T*S EENTRO = -0.00185412 eigenvalues EBANDS = -2536.10803474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32358916 eV energy without entropy = -416.32173505 energy(sigma->0) = -416.32297112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6448 total energy-change (2. order) :-0.6160713E-03 (-0.5430643E-06) number of electron 674.0000010 magnetization -0.0222381 augmentation part 200.1576147 magnetization -0.0188804 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.087053 electrons x Angstroem Tr[quadrupol] -14387.923339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -5.161621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17596E-02 rms(broyden)= 0.17592E-02 rms(prec ) = 0.24359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 15.7357 12.0311 3.4511 2.6606 2.1608 1.7555 1.7555 1.6256 1.6256 1.0862 1.0862 1.0255 1.0255 0.7538 0.7538 0.6733 0.6733 0.5807 0.5807 0.4746 0.4238 0.4238 0.4050 0.4050 0.1305 0.3504 0.3456 0.1675 0.1667 0.1733 0.1782 0.2135 0.3095 0.2317 0.2413 0.2430 0.2502 0.2816 0.2671 0.2697 0.2976 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49047241 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403737.38754573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17381957 PAW double counting = 61189.80496657 -59568.00151184 entropy T*S EENTRO = -0.00185977 eigenvalues EBANDS = -2532.61479619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32420523 eV energy without entropy = -416.32234547 energy(sigma->0) = -416.32358531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6444 total energy-change (2. order) :-0.5879845E-03 (-0.4268907E-06) number of electron 674.0000010 magnetization -0.0253419 augmentation part 200.1576259 magnetization -0.0190408 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.089007 electrons x Angstroem Tr[quadrupol] -14387.858058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -6.605309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16256E-02 rms(broyden)= 0.16253E-02 rms(prec ) = 0.20557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 15.6749 12.0450 3.8385 2.6359 1.7196 1.7196 2.1554 1.7019 1.7019 1.3680 1.0692 1.0131 1.0131 0.7659 0.7659 0.6933 0.6933 0.5813 0.5813 0.1311 0.4820 0.4455 0.4455 0.4158 0.4077 0.4077 0.1677 0.1667 0.1733 0.1782 0.3505 0.3347 0.2138 0.3085 0.2300 0.2422 0.2422 0.2503 0.2984 0.2850 0.2833 0.2651 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.04677364 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403737.58232393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17394647 PAW double counting = 61189.65426750 -59567.85079889 entropy T*S EENTRO = -0.00185346 eigenvalues EBANDS = -2530.97705430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32479322 eV energy without entropy = -416.32293976 energy(sigma->0) = -416.32417540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4434 total energy-change (2. order) :-0.2166786E-03 (-0.1747493E-06) number of electron 674.0000010 magnetization -0.0126626 augmentation part 200.1576304 magnetization -0.0058178 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.089647 electrons x Angstroem Tr[quadrupol] -14387.833460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -7.187691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12847E-02 rms(broyden)= 0.12843E-02 rms(prec ) = 0.13176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 16.0758 12.1147 4.0825 2.6646 1.6037 1.6037 2.1006 1.8326 1.8326 1.2527 1.0758 1.0758 1.1464 0.9340 0.7609 0.7609 0.6475 0.5585 0.5585 0.5029 0.5029 0.0785 0.5221 0.4185 0.4072 0.4072 0.3594 0.3594 0.1683 0.1667 0.1732 0.1781 0.3275 0.2140 0.2234 0.3044 0.2985 0.2795 0.2777 0.2676 0.2512 0.2475 0.2452 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46438815 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403737.71253101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17422451 PAW double counting = 61189.63430217 -59567.83123770 entropy T*S EENTRO = -0.00185020 eigenvalues EBANDS = -2530.26455556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32500990 eV energy without entropy = -416.32315969 energy(sigma->0) = -416.32439316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6054 total energy-change (2. order) :-0.9393111E-04 (-0.2843747E-06) number of electron 674.0000010 magnetization -0.0121458 augmentation part 200.1576280 magnetization -0.0079038 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.089562 electrons x Angstroem Tr[quadrupol] -14387.849990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -6.913671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12701E-02 rms(broyden)= 0.12697E-02 rms(prec ) = 0.17021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 11.4212 11.4212 3.8735 2.6519 1.8133 1.8133 2.0591 1.7669 1.4818 0.9234 0.9234 0.9133 0.9133 0.6416 0.6416 0.6925 0.6365 0.6365 0.0352 0.5933 0.5153 0.4163 0.4163 0.3708 0.3499 0.1778 0.1731 0.1666 0.1682 0.2123 0.3281 0.3125 0.3001 0.2790 0.2716 0.2506 0.2506 0.2493 0.2446 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73840910 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403737.89029011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17484051 PAW double counting = 61189.72183711 -59567.91962488 entropy T*S EENTRO = -0.00184856 eigenvalues EBANDS = -2530.36067675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32510383 eV energy without entropy = -416.32325527 energy(sigma->0) = -416.32448764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2825 total energy-change (2. order) :-0.8289833E-05 (-0.2180820E-07) number of electron 674.0000010 magnetization -0.0121458 augmentation part 200.1576280 magnetization -0.0079038 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.089604 electrons x Angstroem Tr[quadrupol] -14387.848884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -6.916907 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73517267 Ewald energy TEWEN = 353827.26161643 -Hartree energ DENC = -403737.89311585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17474907 PAW double counting = 61189.69739793 -59567.89514276 entropy T*S EENTRO = -0.00184890 eigenvalues EBANDS = -2530.35457404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32511212 eV energy without entropy = -416.32326322 energy(sigma->0) = -416.32449582 -------------------------------------------------------------------------------------------------------- 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 -73.8587 2 -73.8497 3 -73.8515 4 -73.8601 5 -73.8598 6 -73.8606 7 -73.8560 8 -73.8622 9 -73.8670 10 -73.8481 11 -73.8598 12 -73.8472 13 -73.8631 14 -73.8575 15 -73.8630 16 -73.8534 17 -74.3716 18 -74.3839 19 -74.3691 20 -74.3723 21 -74.3697 22 -74.3815 23 -74.3652 24 -74.3885 25 -74.3748 26 -74.3715 27 -74.3746 28 -74.3709 29 -74.3822 30 -74.3794 31 -74.3781 32 -74.3838 33 -74.3961 34 -74.3732 35 -74.3987 36 -74.3781 37 -74.3699 38 -74.3635 39 -74.3726 40 -74.3737 41 -74.3768 42 -74.3716 43 -74.3763 44 -74.3721 45 -74.3585 46 -74.3728 47 -74.3978 48 -74.3637 49 -73.8695 50 -73.8411 51 -73.8903 52 -73.8569 53 -73.9159 54 -73.8299 55 -73.8677 56 -73.8591 57 -73.8539 58 -73.8541 59 -73.8562 60 -73.8622 61 -73.8687 62 -73.9073 63 -73.8462 64 -73.8645 65 -39.8366 66 -39.1800 67 -39.3547 68 -39.8794 69 -76.5513 70 -76.2184 71 -76.8827 72 -76.1631 73 -95.1745 E-fermi : -0.2071 XC(G=0): -5.1188 alpha+bet : -5.3941 Fermi energy: -0.2070909237 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4919 1.00000 2 -21.0032 1.00000 3 -20.6298 1.00000 4 -19.7414 1.00000 5 -11.7680 1.00000 6 -9.8082 1.00000 7 -9.4293 1.00000 8 -8.4429 1.00000 9 -8.3673 1.00000 10 -7.9706 1.00000 11 -7.9676 1.00000 12 -7.9653 1.00000 13 -7.9640 1.00000 14 -7.9620 1.00000 15 -7.9582 1.00000 16 -7.3470 1.00000 17 -7.2848 1.00000 18 -7.1333 1.00000 19 -7.0372 1.00000 20 -7.0352 1.00000 21 -7.0317 1.00000 22 -6.8960 1.00000 23 -6.8951 1.00000 24 -6.8927 1.00000 25 -6.8920 1.00000 26 -6.8857 1.00000 27 -6.8772 1.00000 28 -6.8747 1.00000 29 -6.8719 1.00000 30 -6.8694 1.00000 31 -6.7651 1.00000 32 -6.5060 1.00000 33 -6.4325 1.00000 34 -6.4311 1.00000 35 -6.4296 1.00000 36 -6.1484 1.00000 37 -6.1318 1.00000 38 -6.1315 1.00000 39 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393 3.5045 0.00000 394 3.5084 0.00000 395 3.5273 0.00000 396 3.5471 0.00000 397 3.5793 0.00000 398 4.3354 0.00000 399 4.3896 0.00000 400 4.4525 0.00000 401 4.4846 0.00000 402 4.5188 0.00000 403 4.5837 0.00000 404 4.7145 0.00000 405 4.8142 0.00000 406 5.1070 0.00000 407 5.2456 0.00000 408 5.3379 0.00000 409 5.3522 0.00000 410 5.3822 0.00000 411 5.3910 0.00000 412 5.4229 0.00000 413 5.4468 0.00000 414 5.5270 0.00000 415 5.7212 0.00000 416 5.8212 0.00000 417 5.8305 0.00000 418 5.8758 0.00000 419 5.9139 0.00000 420 5.9444 0.00000 421 5.9612 0.00000 422 6.1235 0.00000 423 6.2711 0.00000 424 6.2920 0.00000 425 6.3739 0.00000 426 6.3816 0.00000 427 6.4083 0.00000 428 6.4591 0.00000 429 6.4770 0.00000 430 6.5525 0.00000 431 6.6851 0.00000 432 6.7280 0.00000 433 6.7950 0.00000 434 6.8109 0.00000 435 6.8268 0.00000 436 6.8776 0.00000 437 6.9812 0.00000 438 7.1140 0.00000 439 7.1568 0.00000 440 7.1889 0.00000 441 7.2259 0.00000 442 7.2530 0.00000 443 7.2960 0.00000 444 7.3062 0.00000 445 7.3343 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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) -37.72013 E6 (eV) : -19.9443 E8 (eV) : -17.7758 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389337.22330388723.02072************ -370.15271 -178.66801 -4.16914 Hartree399592.00008399114.26040************ -269.92142 -157.29541 33.20471 E(xc) -2990.28555 -2990.67916 -3008.99875 -0.39596 -0.24948 -0.17575 Local ************************807038.22008 626.16026 332.95747 -34.79130 n-local 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-.123E+02 0.404E-03 0.356E-03 -.564E-02 ----------------------------------------------------------------------------------------------- -.729E+02 -.556E+02 0.815E+01 0.568E-13 0.284E-12 -.932E-11 0.729E+02 0.556E+02 -.952E+01 -.140E-02 -.191E-03 0.136E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00218 6.36582 0.01934 0.000497 -0.001915 -0.006674 9.61911 8.76645 0.01612 -0.000999 -0.001729 -0.000602 8.23249 6.36688 0.01734 0.001330 -0.001022 -0.005681 6.84463 8.76698 0.02502 0.002759 -0.001548 -0.004110 12.38768 3.96451 0.02070 0.002899 -0.001609 -0.004073 11.00423 1.56242 0.03037 0.001347 0.000127 0.000070 9.61799 3.96436 0.02099 0.000521 -0.001077 -0.007934 2.68897 1.56593 0.02089 0.001018 0.000046 -0.005585 15.16042 8.76627 0.03039 0.003746 -0.000683 -0.001885 13.77242 6.36728 0.01604 0.002700 -0.001844 -0.001694 12.38766 8.76591 0.02310 0.002512 -0.001283 0.000319 5.45922 6.36624 0.01491 0.003835 0.001349 -0.005439 8.23116 1.56256 0.02611 0.002261 0.000540 -0.003089 6.84664 3.96369 0.01934 0.003766 -0.000801 -0.009604 5.46018 1.56302 0.02504 0.000317 -0.001703 -0.007387 4.07367 3.96412 0.01540 -0.000804 -0.001216 -0.011839 12.38816 7.16115 2.31679 0.000827 -0.001444 -0.005746 11.00379 4.75786 2.31573 -0.000857 0.001345 -0.006428 9.61832 7.16437 2.31326 0.002505 -0.002891 -0.002311 13.77475 4.76052 2.30802 0.003652 -0.002332 -0.004732 11.00374 9.56112 2.32307 0.001535 0.003450 -0.006626 4.07739 2.36169 2.31827 0.000154 0.003813 -0.003818 8.23483 9.56625 2.31345 -0.003485 -0.002969 -0.004039 12.39379 2.35874 2.32259 -0.004827 0.002020 -0.001436 8.23221 4.76048 2.31057 -0.002953 -0.000554 -0.001663 6.84447 7.16155 2.31247 0.001431 -0.004090 0.002706 5.45912 4.75962 2.30570 -0.003424 -0.001504 -0.012594 15.16057 7.15935 2.31567 0.002952 -0.000314 -0.003627 9.61924 2.35635 2.32083 -0.001342 0.005527 0.000044 13.77383 9.56085 2.32577 0.002297 0.000892 -0.001502 6.84593 2.35932 2.32069 -0.000230 0.001813 -0.009748 16.54765 9.55566 2.33338 0.001135 0.003677 -0.005878 5.46150 3.15377 4.57171 -0.000032 -0.001146 -0.017539 4.07003 5.55405 4.55380 -0.004909 -0.000703 -0.010564 2.68540 3.15350 4.57514 -0.003667 -0.000777 -0.011309 12.38453 5.55136 4.56753 -0.003832 0.004475 -0.008967 6.84659 0.75704 4.58574 -0.000739 -0.001568 -0.013026 11.00275 7.95754 4.57919 0.003997 -0.000802 -0.011560 4.07332 0.75842 4.58093 -0.001403 -0.002677 -0.009993 13.77408 7.96185 4.57600 0.000847 0.004224 -0.006629 9.62077 5.55433 4.56594 0.002995 -0.001168 -0.022546 8.23929 3.15245 4.57006 -0.008869 -0.001951 -0.019981 6.84649 5.55587 4.55637 -0.010362 -0.003974 -0.015658 11.00503 3.14809 4.57815 -0.002407 0.003043 -0.015264 8.23167 7.96868 4.56332 -0.002039 0.011829 -0.024000 1.30100 0.75545 4.58453 -0.002004 -0.002246 -0.007912 5.45968 7.95166 4.58810 0.000112 0.004367 -0.015081 9.61858 0.75335 4.58925 0.001663 0.002644 -0.012109 6.84824 3.93971 6.84329 -0.008586 -0.013582 -0.054979 5.45722 1.54591 6.88329 -0.002111 -0.009487 -0.013765 4.05566 3.94135 6.84167 -0.005179 -0.000736 -0.006756 8.23135 1.54932 6.88655 0.001296 -0.002893 -0.018628 5.45483 6.34921 6.84563 -0.009963 0.008693 -0.001977 15.15449 8.75482 6.89001 -0.001148 0.001415 -0.012677 13.75429 6.36013 6.84135 -0.007902 -0.002495 -0.007094 12.38480 8.75663 6.88462 -0.005248 -0.000143 -0.013672 2.68077 1.54595 6.88341 -0.000544 -0.000958 -0.018622 12.37829 3.95063 6.87563 0.007144 0.002166 -0.010332 10.99852 1.55024 6.88948 0.004402 -0.001646 -0.017256 9.62229 3.94806 6.86939 0.000991 0.018822 -0.008560 9.61622 8.75682 6.87749 0.001688 0.004455 -0.009602 8.24324 6.36990 6.82825 0.037097 -0.031971 0.111865 6.84713 8.75634 6.88111 -0.005392 0.002182 -0.008967 11.00131 6.35425 6.87507 -0.005680 -0.001282 0.002239 8.33387 3.67639 9.75112 0.329725 -1.512527 0.174547 8.28506 5.49137 8.83150 -1.077272 -0.539361 1.147591 5.56278 4.88802 9.56729 -0.470093 0.189165 -0.218193 4.70349 6.17696 9.55957 -0.192386 -0.381794 -0.108227 7.56676 5.00365 9.45913 1.400373 0.881546 -0.293586 4.69283 5.24546 9.23583 0.559249 0.373261 0.498208 8.51026 3.25969 10.71711 -0.030916 0.230953 -0.769852 6.39323 4.43475 11.55618 1.354620 -0.215209 0.298110 7.83492 4.58805 11.27063 -1.870590 0.995786 -0.275071 ----------------------------------------------------------------------------------- total drift: -0.000441 0.000083 -0.006369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0452410715 eV energy without entropy= -454.0433921702 energy(sigma->0) = -454.04462477 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.836 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.198 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.370 0.214 7.216 7.800 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.788 52 0.375 0.215 7.203 7.793 53 0.364 0.216 7.208 7.788 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.208 7.802 61 0.376 0.216 7.201 7.793 62 0.383 0.227 7.214 7.823 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.060 0.726 0.358 2.144 66 1.059 0.566 0.275 1.899 67 1.138 0.630 0.338 2.106 68 1.165 0.612 0.342 2.119 69 0.154 0.621 0.000 0.775 70 0.148 0.636 0.000 0.784 71 0.152 0.629 0.000 0.781 72 0.155 0.621 0.000 0.776 73 0.528 0.671 0.088 1.287 -------------------------------------------------- tot 29.24 21.32 462.25 512.82 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5393.447 User time (sec): 4263.926 System time (sec): 1129.521 Elapsed time (sec): 5396.289 Maximum memory used (kb): 198876. Average memory used (kb): N/A Minor page faults: 564609 Major page faults: 7 Voluntary context switches: 3007