vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 07:45:42 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 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 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 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 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 38 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 20 2.77 39 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 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 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 19 2.77 38 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 32 2.78 53 2.78 46 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.70 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80 51 2.80 62 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 63 2.79 51 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 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 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 60 2.77 52 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81 45 2.81 62 0.412 0.663 0.235- 66 2.23 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.330- 71 1.00 66 2.00 66 0.459 0.551 0.302- 69 1.08 65 2.00 62 2.23 49 2.70 60 2.76 67 0.245 0.506 0.331- 70 1.01 68 1.58 68 0.103 0.649 0.331- 70 0.99 67 1.58 69 0.425 0.562 0.338- 66 1.08 70 0.151 0.557 0.316- 68 0.99 67 1.01 71 0.603 0.346 0.363- 65 1.00 72 0.334 0.467 0.390- 73 0.463 0.475 0.388- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660674320 0.663022700 0.000727480 0.410905840 0.913070520 0.000575140 0.410881180 0.663122740 0.000823630 0.160725030 0.913066200 0.001058410 0.910598250 0.412906230 0.000747820 0.911009650 0.162697020 0.001090880 0.660930160 0.412931580 0.000888490 0.160899750 0.162905780 0.000664900 0.910762320 0.913034490 0.001207160 0.910448560 0.663217500 0.000631850 0.660630670 0.913009130 0.000818770 0.160732920 0.663115600 0.000697900 0.660923180 0.162745190 0.000965790 0.411088280 0.412819560 0.000801340 0.410971580 0.162781910 0.000867450 0.160837170 0.412853420 0.000564290 0.744257610 0.745794470 0.079799550 0.744567800 0.495403480 0.079883580 0.494353570 0.746093470 0.079738160 0.994243750 0.495671650 0.079372420 0.494477220 0.995684870 0.079994640 0.244576320 0.245711580 0.079718140 0.244567640 0.996059540 0.079741640 0.994836150 0.245214450 0.079892730 0.494514280 0.495703600 0.079741780 0.244223290 0.745697100 0.079839660 0.244458690 0.495478340 0.079457840 0.994528970 0.745523460 0.079889680 0.744933980 0.245128580 0.079996730 0.744325090 0.995615810 0.080148950 0.494575290 0.245545720 0.079947880 0.994924510 0.994812340 0.080519080 0.328462370 0.327908950 0.157341630 0.077771220 0.577951100 0.156769230 0.077476680 0.327921260 0.157200810 0.827781130 0.577883350 0.157265910 0.578138060 0.078537810 0.157908290 0.577919750 0.828452070 0.157732060 0.327737230 0.078767700 0.157703170 0.827643880 0.829046610 0.157611720 0.578543300 0.578085740 0.157329910 0.579284960 0.327906610 0.157442810 0.327946630 0.578283740 0.157035630 0.828583420 0.327364580 0.157764570 0.327272960 0.829824170 0.157224590 0.077828900 0.078176260 0.157941340 0.078570940 0.827307410 0.158415770 0.828472620 0.077948670 0.158122320 0.413032340 0.409299570 0.235681900 0.411675150 0.160252490 0.236956800 0.160375430 0.409059550 0.235108600 0.661881250 0.160643230 0.237227340 0.161677710 0.659960420 0.236381100 0.910869120 0.911276180 0.237356570 0.909357710 0.661687730 0.235447010 0.661067130 0.911417910 0.237069690 0.161113140 0.160427220 0.236937970 0.910691230 0.410908140 0.236735210 0.911355630 0.160862200 0.237366650 0.662205760 0.410851220 0.237014400 0.411306280 0.911578210 0.236899050 0.411985120 0.662668010 0.235230880 0.161520950 0.911590100 0.237182340 0.661257710 0.661454470 0.236851400 0.576565510 0.361988070 0.329827030 0.458838000 0.550749160 0.302356070 0.245138070 0.506331730 0.331179740 0.102864350 0.648871790 0.330730000 0.424972460 0.562032250 0.337892420 0.151299940 0.556922970 0.315723870 0.603445060 0.345848510 0.363094070 0.334037220 0.466748690 0.390090500 0.462814790 0.475085560 0.387817240 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66067432 0.66302270 0.00072748 0.41090584 0.91307052 0.00057514 0.41088118 0.66312274 0.00082363 0.16072503 0.91306620 0.00105841 0.91059825 0.41290623 0.00074782 0.91100965 0.16269702 0.00109088 0.66093016 0.41293158 0.00088849 0.16089975 0.16290578 0.00066490 0.91076232 0.91303449 0.00120716 0.91044856 0.66321750 0.00063185 0.66063067 0.91300913 0.00081877 0.16073292 0.66311560 0.00069790 0.66092318 0.16274519 0.00096579 0.41108828 0.41281956 0.00080134 0.41097158 0.16278191 0.00086745 0.16083717 0.41285342 0.00056429 0.74425761 0.74579447 0.07979955 0.74456780 0.49540348 0.07988358 0.49435357 0.74609347 0.07973816 0.99424375 0.49567165 0.07937242 0.49447722 0.99568487 0.07999464 0.24457632 0.24571158 0.07971814 0.24456764 0.99605954 0.07974164 0.99483615 0.24521445 0.07989273 0.49451428 0.49570360 0.07974178 0.24422329 0.74569710 0.07983966 0.24445869 0.49547834 0.07945784 0.99452897 0.74552346 0.07988968 0.74493398 0.24512858 0.07999673 0.74432509 0.99561581 0.08014895 0.49457529 0.24554572 0.07994788 0.99492451 0.99481234 0.08051908 0.32846237 0.32790895 0.15734163 0.07777122 0.57795110 0.15676923 0.07747668 0.32792126 0.15720081 0.82778113 0.57788335 0.15726591 0.57813806 0.07853781 0.15790829 0.57791975 0.82845207 0.15773206 0.32773723 0.07876770 0.15770317 0.82764388 0.82904661 0.15761172 0.57854330 0.57808574 0.15732991 0.57928496 0.32790661 0.15744281 0.32794663 0.57828374 0.15703563 0.82858342 0.32736458 0.15776457 0.32727296 0.82982417 0.15722459 0.07782890 0.07817626 0.15794134 0.07857094 0.82730741 0.15841577 0.82847262 0.07794867 0.15812232 0.41303234 0.40929957 0.23568190 0.41167515 0.16025249 0.23695680 0.16037543 0.40905955 0.23510860 0.66188125 0.16064323 0.23722734 0.16167771 0.65996042 0.23638110 0.91086912 0.91127618 0.23735657 0.90935771 0.66168773 0.23544701 0.66106713 0.91141791 0.23706969 0.16111314 0.16042722 0.23693797 0.91069123 0.41090814 0.23673521 0.91135563 0.16086220 0.23736665 0.66220576 0.41085122 0.23701440 0.41130628 0.91157821 0.23689905 0.41198512 0.66266801 0.23523088 0.16152095 0.91159010 0.23718234 0.66125771 0.66145447 0.23685140 0.57656551 0.36198807 0.32982703 0.45883800 0.55074916 0.30235607 0.24513807 0.50633173 0.33117974 0.10286435 0.64887179 0.33073000 0.42497246 0.56203225 0.33789242 0.15129994 0.55692297 0.31572387 0.60344506 0.34584851 0.36309407 0.33403722 0.46674869 0.39009050 0.46281479 0.47508556 0.38781724 position of ions in cartesian coordinates (Angst): 11.00026187 6.36603649 0.02113505 9.61723134 8.76687970 0.01670920 8.23138517 6.36699703 0.02392844 6.84347807 8.76683822 0.03074936 12.38463530 3.96453414 0.02172598 11.00217445 1.56214134 0.03169270 9.61673097 3.96477753 0.02581278 2.68693913 1.56414575 0.01931695 15.15888983 8.76653375 0.03507091 13.77056346 6.36790687 0.01835677 12.38556495 8.76629026 0.02378724 5.45797714 6.36692847 0.02027568 8.22975809 1.56260384 0.02805853 6.84613835 3.96370197 0.02328086 5.45877354 1.56295641 0.02520152 4.07181731 3.96402708 0.01639399 12.38578243 7.16077264 2.31836943 11.00119179 4.75663447 2.32081071 9.61677912 7.16364350 2.31658591 13.77081038 4.75920932 2.30596028 11.00174721 9.56010437 2.32403727 4.07368253 2.35920864 2.31600428 8.23310195 9.56370178 2.31668701 12.38898154 2.35443543 2.32107654 8.23053742 4.75951608 2.31669107 6.84141276 7.15983774 2.31953473 5.45694768 4.75735324 2.30844193 15.15901335 7.15817053 2.32098793 9.61786545 2.35361095 2.32409799 13.77140244 9.55944129 2.32852035 6.84447638 2.35761613 2.32267878 16.54531886 9.55172674 2.33927352 5.45937561 3.14842967 4.57115392 4.06608410 5.54921844 4.55452432 2.67679090 3.14854787 4.56706276 12.38099252 5.54856793 4.56895407 6.84512852 0.75408363 4.58761676 10.99981960 7.95441258 4.58249685 4.07023424 0.75629093 4.58165753 13.77178157 7.96012108 4.57900068 9.61883985 5.55051119 4.57081342 8.24020731 3.14840720 4.57409344 6.84159753 5.55241229 4.56226388 11.00114940 3.14320288 4.58344134 8.22853017 7.96758685 4.56775362 1.29624725 0.75061219 4.58857694 5.45724450 7.94342209 4.60236027 9.61729659 0.74842698 4.59383484 6.84817906 3.92990466 6.84712774 5.45255224 1.53867009 6.88416667 4.04566692 3.92760010 6.83047200 8.22872800 1.54242180 6.89202650 5.45096135 6.33663390 6.86744119 15.15032681 8.74965128 6.89578095 13.74998911 6.35321873 6.84030362 12.38158309 8.75101210 6.88744639 2.67556520 1.54034777 6.88361961 12.37458985 3.94534940 6.87772894 10.99583906 1.54452424 6.89607380 9.61934105 3.94480288 6.88584008 9.61339844 8.75255123 6.88248889 8.24110366 6.36263092 6.83402453 6.84411967 8.75266539 6.89071915 10.99803645 6.35097907 6.88110454 8.39898588 3.47564158 9.58227088 8.14014037 5.28803802 8.78417323 5.52464511 4.86156246 9.62157037 4.73743432 6.23016601 9.60850434 7.82722379 5.39637302 9.81658992 4.76472121 5.34731608 9.17254006 8.60752790 3.32067701 10.54875865 6.29083442 4.48150447 11.33307006 7.76479333 4.56155123 11.26702638 -------------------------------------------------------------------------------------------------------- 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 4611 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4223053E+04 (-0.2538549E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.587370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404366.61724382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67482940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00133563 eigenvalues EBANDS = 2475.98100864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.05270925 eV energy without entropy = 4223.05404489 energy(sigma->0) = 4223.05315446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4327005E+04 (-0.3922884E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.587370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404366.61724382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67482940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00224450 eigenvalues EBANDS = -1851.02780846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.95252772 eV energy without entropy = -103.95477222 energy(sigma->0) = -103.95327589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3223315E+03 (-0.3017694E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.587370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404366.61724382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67482940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00628998 eigenvalues EBANDS = -2173.36332713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.28400091 eV energy without entropy = -426.29029089 energy(sigma->0) = -426.28609757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8536797E+01 (-0.8431284E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.587370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404366.61724382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67482940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00920221 eigenvalues EBANDS = -2181.90303600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82079754 eV energy without entropy = -434.82999975 energy(sigma->0) = -434.82386495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2854992E+00 (-0.2846699E+00) number of electron 674.0000010 magnetization 69.7813735 augmentation part 188.6523052 magnetization 54.6439409 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.587370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98636E+01 rms(broyden)= 0.98632E+01 rms(prec ) = 0.99331E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404366.61724382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67482940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00925598 eigenvalues EBANDS = -2182.18858895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10629673 eV energy without entropy = -435.11555270 energy(sigma->0) = -435.10938205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.5749797E+02 (-0.1155946E+02) number of electron 674.0000010 magnetization 66.5852963 augmentation part 198.5594938 magnetization 48.1406292 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.204828 electrons x Angstroem Tr[quadrupol] -14333.119773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001227 eV added-field ion interaction 1.738657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67950E+01 rms(broyden)= 0.67948E+01 rms(prec ) = 0.70288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 1.0459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38975681 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403627.40428894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.05060720 PAW double counting = 51990.22073969 -50281.42604666 entropy T*S EENTRO = 0.00026871 eigenvalues EBANDS = -2783.94326213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.60832832 eV energy without entropy = -377.60859703 energy(sigma->0) = -377.60841789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) :-0.1657143E+03 (-0.1957912E+02) number of electron 674.0000010 magnetization 64.0210745 augmentation part 192.7254542 magnetization 50.5765546 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.830269 electrons x Angstroem Tr[quadrupol] -14352.880492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.234349 eV added-field ion interaction -49.357907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97738E+01 rms(broyden)= 0.97736E+01 rms(prec ) = 0.11656E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 1.3667 0.3158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.06007071 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404390.04703582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.65538523 PAW double counting = 56844.47207777 -55179.72560577 entropy T*S EENTRO = -0.00171601 eigenvalues EBANDS = -2078.23968750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -543.32261438 eV energy without entropy = -543.32089837 energy(sigma->0) = -543.32204237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) : 0.5143522E+02 (-0.9664478E+01) number of electron 674.0000011 magnetization 62.6094676 augmentation part 198.7779066 magnetization 47.5882580 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.975492 electrons x Angstroem Tr[quadrupol] -14350.598476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.259016 eV added-field ion interaction 87.401640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82243E+01 rms(broyden)= 0.82230E+01 rms(prec ) = 0.10328E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 1.5952 0.4416 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.79495120 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403964.06669873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.51197275 PAW double counting = 59659.56779030 -58027.25526831 entropy T*S EENTRO = -0.00544443 eigenvalues EBANDS = -2559.93859061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.88739082 eV energy without entropy = -491.88194639 energy(sigma->0) = -491.88557601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) : 0.8181232E+02 (-0.4156480E+01) number of electron 674.0000010 magnetization 60.3665273 augmentation part 201.1076400 magnetization 49.9030951 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.606999 electrons x Angstroem Tr[quadrupol] -14339.411002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.075551 eV added-field ion interaction -51.998430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51556E+01 rms(broyden)= 0.51540E+01 rms(prec ) = 0.71623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 1.9381 0.7343 0.3313 0.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.57834650 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403764.67087674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51250623 PAW double counting = 60742.72620820 -59122.34535871 entropy T*S EENTRO = -0.01963927 eigenvalues EBANDS = -2527.36014996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07506676 eV energy without entropy = -410.05542749 energy(sigma->0) = -410.06852033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.1104596E+02 (-0.5301262E+01) number of electron 674.0000011 magnetization 58.0470420 augmentation part 199.7227221 magnetization 42.6254663 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.336901 electrons x Angstroem Tr[quadrupol] -14355.351818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052289 eV added-field ion interaction 55.225212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55614E+01 rms(broyden)= 0.55611E+01 rms(prec ) = 0.70118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.1914 0.8272 0.3491 0.2682 0.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.82525050 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404066.37450302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08183113 PAW double counting = 61513.06632473 -59896.92486077 entropy T*S EENTRO = 0.00552577 eigenvalues EBANDS = -2338.30449135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.12102601 eV energy without entropy = -421.12655178 energy(sigma->0) = -421.12286793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9628 total energy-change (2. order) : 0.3633417E+02 (-0.9518284E+00) number of electron 674.0000011 magnetization 57.3125696 augmentation part 200.4277272 magnetization 42.9133674 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.180580 electrons x Angstroem Tr[quadrupol] -14352.799740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000954 eV added-field ion interaction 3.149184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36256E+01 rms(broyden)= 0.36255E+01 rms(prec ) = 0.42326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.9361 0.7787 0.7787 0.2761 0.2761 0.1180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80055738 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404092.46185102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.85347995 PAW double counting = 62176.79506404 -60566.17367011 entropy T*S EENTRO = 0.00602569 eigenvalues EBANDS = -2222.11035475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.78685183 eV energy without entropy = -384.79287751 energy(sigma->0) = -384.78886039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) : 0.7213782E+01 (-0.6907639E+00) number of electron 674.0000011 magnetization 56.2336915 augmentation part 200.9194246 magnetization 40.8886339 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.387052 electrons x Angstroem Tr[quadrupol] -14348.493247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004383 eV added-field ion interaction -1.333842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29506E+01 rms(broyden)= 0.29505E+01 rms(prec ) = 0.37724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 1.8451 0.8601 0.8601 0.1166 0.3548 0.2767 0.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31410285 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403990.40782880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.85976697 PAW double counting = 61644.38702129 -60026.06328002 entropy T*S EENTRO = 0.00018646 eigenvalues EBANDS = -2322.16693588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.57307015 eV energy without entropy = -377.57325660 energy(sigma->0) = -377.57313230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) : 0.3177450E+01 (-0.4504913E+00) number of electron 674.0000011 magnetization 54.9038162 augmentation part 200.9465059 magnetization 38.4097910 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.257315 electrons x Angstroem Tr[quadrupol] -14345.918391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001937 eV added-field ion interaction 1.416454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18281E+01 rms(broyden)= 0.18280E+01 rms(prec ) = 0.21762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 1.9541 0.8425 0.8425 0.6177 0.2698 0.2698 0.1169 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.06684449 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403941.17916386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.20846819 PAW double counting = 61482.05695402 -59860.29353781 entropy T*S EENTRO = -0.00289718 eigenvalues EBANDS = -2372.75618535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.39562050 eV energy without entropy = -374.39272331 energy(sigma->0) = -374.39465477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) :-0.1192482E+01 (-0.2176512E+00) number of electron 674.0000010 magnetization 53.7264207 augmentation part 200.8106041 magnetization 37.7807905 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.124810 electrons x Angstroem Tr[quadrupol] -14345.678448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction 0.057727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12556E+01 rms(broyden)= 0.12555E+01 rms(prec ) = 0.13458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6031 1.9762 0.8557 0.8557 0.5018 0.1169 0.3024 0.3024 0.2972 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70959813 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403941.24423076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.59079817 PAW double counting = 61635.55535868 -60014.62978082 entropy T*S EENTRO = -0.01736059 eigenvalues EBANDS = -2369.05638253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.58810273 eV energy without entropy = -375.57074214 energy(sigma->0) = -375.58231587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) :-0.4370463E+01 (-0.1000321E+00) number of electron 674.0000010 magnetization 51.4132794 augmentation part 200.7820769 magnetization 35.1273100 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.214307 electrons x Angstroem Tr[quadrupol] -14346.067986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction -0.540293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11657E+01 rms(broyden)= 0.11656E+01 rms(prec ) = 0.13254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 2.0160 0.9040 0.9040 0.6659 0.6659 0.5211 0.2729 0.2729 0.1169 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11069046 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403952.58210791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.24473095 PAW double counting = 61692.80751975 -60072.43529932 entropy T*S EENTRO = -0.00520160 eigenvalues EBANDS = -2357.60279488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.95856555 eV energy without entropy = -379.95336395 energy(sigma->0) = -379.95683168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.5147295E+01 (-0.2071088E+00) number of electron 674.0000010 magnetization 48.3202637 augmentation part 200.6189392 magnetization 32.7776496 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.112423 electrons x Angstroem Tr[quadrupol] -14347.008496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction -0.283433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11452E+01 rms(broyden)= 0.11451E+01 rms(prec ) = 0.12270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 2.1677 1.2435 1.2435 0.8696 0.6119 0.6119 0.2757 0.2757 0.1169 0.2005 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36852481 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403984.10996952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95964563 PAW double counting = 61766.40164660 -60146.78887881 entropy T*S EENTRO = 0.00187811 eigenvalues EBANDS = -2327.44260473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.10586091 eV energy without entropy = -385.10773902 energy(sigma->0) = -385.10648695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.4959999E+01 (-0.1837669E+00) number of electron 674.0000010 magnetization 46.4273855 augmentation part 200.4159945 magnetization 31.3296942 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.046588 electrons x Angstroem Tr[quadrupol] -14347.604371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -0.395457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95316E+00 rms(broyden)= 0.95314E+00 rms(prec ) = 0.10188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 2.2229 1.2915 1.2915 1.0182 0.5668 0.5668 0.4206 0.1169 0.2732 0.2732 0.1968 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25680695 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404011.95484516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.81334548 PAW double counting = 61819.13642882 -60199.98227688 entropy T*S EENTRO = -0.00088684 eigenvalues EBANDS = -2300.83832961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.06586025 eV energy without entropy = -390.06497342 energy(sigma->0) = -390.06556464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.2187228E+01 (-0.7063469E-01) number of electron 674.0000010 magnetization 44.1335625 augmentation part 200.3388730 magnetization 29.3754450 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.077160 electrons x Angstroem Tr[quadrupol] -14347.404555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -0.885180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83996E+00 rms(broyden)= 0.83995E+00 rms(prec ) = 0.93828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.1196 1.7485 1.0711 1.0711 0.6526 0.6526 0.5490 0.1169 0.2730 0.2730 0.3355 0.1976 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76697265 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404012.04121425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.77236930 PAW double counting = 61745.08306045 -60124.95877482 entropy T*S EENTRO = -0.00060998 eigenvalues EBANDS = -2302.37878831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.25308796 eV energy without entropy = -392.25247798 energy(sigma->0) = -392.25288463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.3474730E+01 (-0.9672240E-01) number of electron 674.0000010 magnetization 42.1962580 augmentation part 200.2607658 magnetization 28.1630436 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.073767 electrons x Angstroem Tr[quadrupol] -14347.113934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -0.406071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68675E+00 rms(broyden)= 0.68673E+00 rms(prec ) = 0.79463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 2.1367 2.1367 0.9589 0.9589 0.7495 0.7495 0.4864 0.4864 0.1169 0.2744 0.2744 0.1975 0.2324 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24609708 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404004.76738736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.62993945 PAW double counting = 61599.51625392 -59977.46868722 entropy T*S EENTRO = 0.00001360 eigenvalues EBANDS = -2313.38794404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.72781757 eV energy without entropy = -395.72783117 energy(sigma->0) = -395.72782211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11108 total energy-change (2. order) :-0.2709531E+01 (-0.5862231E-01) number of electron 674.0000010 magnetization 41.5037360 augmentation part 200.2276943 magnetization 28.2843874 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.050270 electrons x Angstroem Tr[quadrupol] -14346.918290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -1.776592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60549E+00 rms(broyden)= 0.60548E+00 rms(prec ) = 0.66902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 2.1383 2.1383 0.9503 0.9503 0.7825 0.7825 0.4878 0.4878 0.2759 0.2759 0.1169 0.2316 0.2316 0.1995 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87566111 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -404000.25761098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.75954643 PAW double counting = 61519.55317032 -59896.39647137 entropy T*S EENTRO = -0.01324285 eigenvalues EBANDS = -2318.46229801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.43734836 eV energy without entropy = -398.42410551 energy(sigma->0) = -398.43293407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10363 total energy-change (2. order) :-0.7534933E+00 (-0.8996888E-02) number of electron 674.0000010 magnetization 40.0151901 augmentation part 200.2218130 magnetization 27.1586713 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.038009 electrons x Angstroem Tr[quadrupol] -14346.947127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.796895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58555E+00 rms(broyden)= 0.58554E+00 rms(prec ) = 0.63346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.1811 2.1811 0.9018 0.9018 0.9139 0.9139 0.5049 0.5049 0.5044 0.3952 0.1169 0.2735 0.2735 0.2389 0.1977 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85538949 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403999.30708883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.16790809 PAW double counting = 61513.31507716 -59890.04304805 entropy T*S EENTRO = -0.01791442 eigenvalues EBANDS = -2319.66506205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.19084161 eV energy without entropy = -399.17292719 energy(sigma->0) = -399.18487014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.1106946E+01 (-0.2034626E-01) number of electron 674.0000010 magnetization 35.4151408 augmentation part 200.2170714 magnetization 23.2280636 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.025901 electrons x Angstroem Tr[quadrupol] -14347.031487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.379039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57335E+00 rms(broyden)= 0.57335E+00 rms(prec ) = 0.62061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7707 2.4800 2.4800 1.2972 1.2972 0.8249 0.8249 0.6721 0.6163 0.6163 0.4145 0.1169 0.2744 0.2744 0.2670 0.2399 0.1973 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.27326871 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403999.13715216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.40564145 PAW double counting = 61504.14236188 -59880.75034606 entropy T*S EENTRO = -0.02335950 eigenvalues EBANDS = -2320.71209883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.29778751 eV energy without entropy = -400.27442801 energy(sigma->0) = -400.29000101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13627 total energy-change (2. order) :-0.3204455E+01 (-0.1297943E+00) number of electron 674.0000010 magnetization 29.3422737 augmentation part 200.1866342 magnetization 18.9391875 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.009883 electrons x Angstroem Tr[quadrupol] -14347.227946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.555698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58722E+00 rms(broyden)= 0.58721E+00 rms(prec ) = 0.66267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8567 4.1938 2.2558 1.4780 1.4780 0.8248 0.8248 0.7876 0.6000 0.6000 0.5012 0.1169 0.2742 0.2742 0.3196 0.2616 0.2240 0.1978 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09662585 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403997.20526050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.22894687 PAW double counting = 61436.42938192 -59812.30557774 entropy T*S EENTRO = -0.01504320 eigenvalues EBANDS = -2325.23521271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.50224251 eV energy without entropy = -403.48719931 energy(sigma->0) = -403.49722811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14234 total energy-change (2. order) :-0.3613165E+01 (-0.1712818E+00) number of electron 674.0000010 magnetization 23.2442414 augmentation part 200.0397645 magnetization 14.8661463 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.006699 electrons x Angstroem Tr[quadrupol] -14347.380894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.336710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58960E+00 rms(broyden)= 0.58959E+00 rms(prec ) = 0.67703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 6.5348 2.2291 1.5783 1.5783 0.8493 0.8493 0.8010 0.5785 0.5785 0.5846 0.4017 0.1169 0.2743 0.2743 0.3073 0.2435 0.2132 0.1978 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98903542 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403992.50074583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.59571244 PAW double counting = 61329.30270864 -59704.04630532 entropy T*S EENTRO = -0.01323972 eigenvalues EBANDS = -2332.94646998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.11540735 eV energy without entropy = -407.10216764 energy(sigma->0) = -407.11099412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14028 total energy-change (2. order) :-0.2266879E+01 (-0.1308423E+00) number of electron 674.0000010 magnetization 20.0215675 augmentation part 199.9406607 magnetization 14.1825664 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.031338 electrons x Angstroem Tr[quadrupol] -14347.567062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.294505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56965E+00 rms(broyden)= 0.56963E+00 rms(prec ) = 0.61465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 7.4777 2.2411 1.6264 1.6264 0.8627 0.8627 0.7125 0.6246 0.5610 0.5610 0.4612 0.3294 0.2743 0.2743 0.1169 0.2520 0.2247 0.1979 0.2061 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94680340 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403982.63217757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72608105 PAW double counting = 61252.01448098 -59626.24015463 entropy T*S EENTRO = -0.02805119 eigenvalues EBANDS = -2344.67316586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38228682 eV energy without entropy = -409.35423563 energy(sigma->0) = -409.37293642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11941 total energy-change (2. order) :-0.1197960E+01 (-0.2949061E-01) number of electron 674.0000010 magnetization 20.2543009 augmentation part 199.9169510 magnetization 15.9879780 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.017189 electrons x Angstroem Tr[quadrupol] -14347.580092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.504913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55109E+00 rms(broyden)= 0.55108E+00 rms(prec ) = 0.58884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 7.3421 2.2349 1.6029 1.6029 0.8588 0.8588 0.7513 0.5673 0.5673 0.6168 0.4794 0.3293 0.2743 0.2743 0.1169 0.2556 0.2292 0.2078 0.1977 0.1806 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15723132 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403972.36427480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54410155 PAW double counting = 61220.43484504 -59594.70647105 entropy T*S EENTRO = -0.02764903 eigenvalues EBANDS = -2354.12192712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58024709 eV energy without entropy = -410.55259807 energy(sigma->0) = -410.57103075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.5883284E+00 (-0.1184906E-02) number of electron 674.0000010 magnetization 21.2059283 augmentation part 199.9187499 magnetization 16.8132846 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.020914 electrons x Angstroem Tr[quadrupol] -14347.613200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.676739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54657E+00 rms(broyden)= 0.54657E+00 rms(prec ) = 0.58261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 7.1636 2.2396 1.5800 1.5800 0.7422 0.8569 0.8569 0.7825 0.5611 0.5611 0.5670 0.5670 0.1169 0.3376 0.2742 0.2742 0.2753 0.2446 0.2446 0.2094 0.1977 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32905380 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403973.25780026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96214030 PAW double counting = 61221.76095606 -59596.01262881 entropy T*S EENTRO = -0.02835950 eigenvalues EBANDS = -2353.42583409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16857550 eV energy without entropy = -411.14021600 energy(sigma->0) = -411.15912233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) :-0.4029082E-01 (-0.1340948E-02) number of electron 674.0000010 magnetization 21.3077424 augmentation part 199.9221424 magnetization 16.4603468 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.029772 electrons x Angstroem Tr[quadrupol] -14347.614568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.963361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55470E+00 rms(broyden)= 0.55470E+00 rms(prec ) = 0.59162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 7.1354 2.2435 1.5768 1.5768 0.8878 0.8572 0.8572 0.7782 0.5595 0.5595 0.5667 0.5667 0.1169 0.3355 0.2742 0.2742 0.2637 0.2476 0.2476 0.2100 0.1976 0.1880 0.0964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61566179 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403975.74345494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94477118 PAW double counting = 61219.25705199 -59593.44731830 entropy T*S EENTRO = -0.02877193 eigenvalues EBANDS = -2351.31070310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20886632 eV energy without entropy = -411.18009439 energy(sigma->0) = -411.19927568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) : 0.5470242E-01 (-0.1505021E-03) number of electron 674.0000010 magnetization 21.0422416 augmentation part 199.9203905 magnetization 16.1450075 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.030662 electrons x Angstroem Tr[quadrupol] -14347.614971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.992132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55442E+00 rms(broyden)= 0.55442E+00 rms(prec ) = 0.59155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 7.0874 2.2524 1.5708 1.5708 1.2355 0.8582 0.8582 0.7654 0.5559 0.5559 0.5642 0.5642 0.3324 0.2742 0.2742 0.1169 0.2191 0.2191 0.2614 0.2447 0.2447 0.2096 0.1977 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64443119 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403975.95269429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00491620 PAW double counting = 61218.28077963 -59592.45405244 entropy T*S EENTRO = -0.02881465 eigenvalues EBANDS = -2351.15262655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15416390 eV energy without entropy = -411.12534925 energy(sigma->0) = -411.14455901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10072 total energy-change (2. order) : 0.2722129E-01 (-0.4561171E-04) number of electron 674.0000010 magnetization 24.2570441 augmentation part 199.9187999 magnetization 19.5069800 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.028349 electrons x Angstroem Tr[quadrupol] -14347.614638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.917313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55516E+00 rms(broyden)= 0.55516E+00 rms(prec ) = 0.59213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 6.7582 3.1750 2.2154 1.5674 1.5674 0.8570 0.8570 0.6668 0.6668 0.8021 0.5706 0.5706 0.5828 0.5828 0.3559 0.2742 0.2742 0.1169 0.3024 0.2522 0.2320 0.2086 0.1977 0.1850 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56961629 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403975.39133304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01715286 PAW double counting = 61220.88888480 -59595.10445323 entropy T*S EENTRO = -0.02856417 eigenvalues EBANDS = -2351.58214310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12694260 eV energy without entropy = -411.09837843 energy(sigma->0) = -411.11742121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17077 total energy-change (2. order) :-0.1926652E+00 (-0.5063159E-02) number of electron 674.0000010 magnetization 31.8854261 augmentation part 199.9318450 magnetization 25.2973658 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.037843 electrons x Angstroem Tr[quadrupol] -14347.663922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.224495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52640E+00 rms(broyden)= 0.52640E+00 rms(prec ) = 0.56262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 6.5805 6.7960 2.0168 1.6039 1.6039 0.9503 0.9503 0.9447 0.8107 0.8107 0.5839 0.5839 0.5978 0.5978 0.1169 0.3662 0.2742 0.2742 0.3253 0.2795 0.2543 0.2308 0.2083 0.1977 0.1848 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87678031 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403982.46708174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.02798721 PAW double counting = 61235.12649582 -59609.28081533 entropy T*S EENTRO = -0.02303870 eigenvalues EBANDS = -2345.08383236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31960781 eV energy without entropy = -411.29656910 energy(sigma->0) = -411.31192824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17912 total energy-change (2. order) : 0.8256187E-01 (-0.2579480E-01) number of electron 674.0000010 magnetization 34.2407495 augmentation part 199.9411772 magnetization 24.8767283 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.029229 electrons x Angstroem Tr[quadrupol] -14347.782080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.858579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62359E+00 rms(broyden)= 0.62358E+00 rms(prec ) = 0.63825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 7.8133 6.4855 2.0111 1.6052 1.6052 0.9751 0.9751 0.9514 0.8161 0.8161 0.5850 0.5850 0.5960 0.5960 0.3631 0.2742 0.2742 0.1169 0.3287 0.2832 0.2550 0.2308 0.2083 0.1977 0.1848 0.1671 0.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51088101 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403992.22892645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72368695 PAW double counting = 61348.36230898 -59723.49869780 entropy T*S EENTRO = -0.01424915 eigenvalues EBANDS = -2334.59594648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23704594 eV energy without entropy = -411.22279679 energy(sigma->0) = -411.23229622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15357 total energy-change (2. order) : 0.1312330E+00 (-0.1878223E-02) number of electron 674.0000010 magnetization 24.1212933 augmentation part 199.9386959 magnetization 14.2193347 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.021203 electrons x Angstroem Tr[quadrupol] -14347.763507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.812606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71162E+00 rms(broyden)= 0.71162E+00 rms(prec ) = 0.72333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 7.7710 3.4897 1.9592 1.4435 1.6204 1.6204 0.9999 0.9999 0.8958 0.7606 0.7606 0.6384 0.6384 0.5844 0.5844 0.4371 0.1169 0.3623 0.2742 0.2742 0.3042 0.2637 0.2497 0.2311 0.2084 0.1977 0.1847 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46492024 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403994.93260718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.06554714 PAW double counting = 61363.16032818 -59738.32457668 entropy T*S EENTRO = -0.01187740 eigenvalues EBANDS = -2332.03144423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10581293 eV energy without entropy = -411.09393553 energy(sigma->0) = -411.10185380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6105903E+00 (-0.3678086E-01) number of electron 674.0000010 magnetization 17.1380098 augmentation part 199.9824999 magnetization 10.2679173 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.015310 electrons x Angstroem Tr[quadrupol] -14347.566548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.541058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50919E+00 rms(broyden)= 0.50917E+00 rms(prec ) = 0.52714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 9.9066 2.7789 2.7789 1.9455 1.6284 1.6284 1.1184 1.1184 0.7682 0.7682 0.7281 0.7281 0.5805 0.5805 0.6006 0.6006 0.3740 0.1169 0.2742 0.2742 0.3170 0.2835 0.2488 0.2488 0.2308 0.2084 0.1977 0.1847 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19337852 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403969.08532879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62691345 PAW double counting = 61315.15126245 -59690.92653298 entropy T*S EENTRO = -0.02095875 eigenvalues EBANDS = -2356.15903411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.71640322 eV energy without entropy = -411.69544446 energy(sigma->0) = -411.70941697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.2809071E+00 (-0.2377950E-01) number of electron 674.0000010 magnetization 7.8702905 augmentation part 200.0228433 magnetization 4.4227320 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.023719 electrons x Angstroem Tr[quadrupol] -14347.221986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.838240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59115E+00 rms(broyden)= 0.59113E+00 rms(prec ) = 0.60317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 13.6125 2.8638 2.8638 1.9968 1.5639 1.5639 1.3037 1.3037 0.7909 0.7909 0.6959 0.6959 0.6123 0.6123 0.5641 0.5641 0.4070 0.1169 0.2742 0.2742 0.3397 0.3021 0.2610 0.2558 0.2307 0.2084 0.1977 0.1848 0.1913 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49055037 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403938.27315225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82493285 PAW double counting = 61270.96560458 -59647.53437949 entropy T*S EENTRO = -0.01655994 eigenvalues EBANDS = -2385.95820340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99731028 eV energy without entropy = -411.98075034 energy(sigma->0) = -411.99179030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) :-0.8694340E+00 (-0.3057176E-01) number of electron 674.0000010 magnetization 3.7373542 augmentation part 200.0967672 magnetization 2.5869544 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.046354 electrons x Angstroem Tr[quadrupol] -14346.679851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.361595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36489E+00 rms(broyden)= 0.36486E+00 rms(prec ) = 0.38771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 15.4830 2.7385 2.7385 2.0356 1.6215 1.6215 1.2885 1.2885 0.7940 0.7940 0.6922 0.6922 0.6096 0.6096 0.5563 0.5563 0.4283 0.1169 0.2742 0.2742 0.3269 0.2985 0.2756 0.2659 0.2308 0.2308 0.2085 0.1977 0.1847 0.1640 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01385897 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403902.06821580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53142527 PAW double counting = 61202.85351782 -59580.10377517 entropy T*S EENTRO = 0.01727778 eigenvalues EBANDS = -2421.61473010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86674424 eV energy without entropy = -412.88402203 energy(sigma->0) = -412.87250350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16824 total energy-change (2. order) :-0.9717290E+00 (-0.5342183E-02) number of electron 674.0000010 magnetization 3.8003631 augmentation part 200.1242215 magnetization 3.2547338 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.052316 electrons x Angstroem Tr[quadrupol] -14346.339544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 1.380640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25427E+00 rms(broyden)= 0.25427E+00 rms(prec ) = 0.27702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1828 15.4778 2.7327 2.7327 2.0297 1.6383 1.6383 1.2747 1.2747 0.7920 0.7920 0.6983 0.6983 0.6045 0.6045 0.5569 0.5569 0.4178 0.2742 0.2742 0.3267 0.1169 0.2953 0.2610 0.2610 0.2298 0.2082 0.1848 0.1978 0.1991 0.1641 0.1678 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03288751 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403887.20541979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43594758 PAW double counting = 61187.44314968 -59564.89201499 entropy T*S EENTRO = 0.00311706 eigenvalues EBANDS = -2436.16003725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83847320 eV energy without entropy = -413.84159025 energy(sigma->0) = -413.83951222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.1665787E+00 (-0.1207136E-03) number of electron 674.0000010 magnetization 4.4392421 augmentation part 200.1234725 magnetization 3.9083676 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.051853 electrons x Angstroem Tr[quadrupol] -14346.306578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 0.594859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24156E+00 rms(broyden)= 0.24156E+00 rms(prec ) = 0.26488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2464 16.6933 2.8062 2.8062 1.8179 1.8179 1.8226 1.3263 1.3263 0.9485 0.9485 0.7602 0.7602 0.6084 0.6084 0.5865 0.5865 0.6122 0.6122 0.4086 0.1169 0.3538 0.2742 0.2742 0.3102 0.2856 0.2553 0.2470 0.2311 0.2084 0.1977 0.1847 0.1641 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24710752 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403885.92026260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26982872 PAW double counting = 61195.61751553 -59573.10013938 entropy T*S EENTRO = 0.00300484 eigenvalues EBANDS = -2436.62600354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00505192 eV energy without entropy = -414.00805676 energy(sigma->0) = -414.00605353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16462 total energy-change (2. order) :-0.7165795E+00 (-0.3574320E-02) number of electron 674.0000010 magnetization 3.3454366 augmentation part 200.1487193 magnetization 2.8056987 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.051270 electrons x Angstroem Tr[quadrupol] -14345.795736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 0.588176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18830E+00 rms(broyden)= 0.18830E+00 rms(prec ) = 0.20945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 18.7024 2.6757 2.6757 2.0939 2.0939 1.5493 1.5493 1.4868 0.9738 0.9738 0.7690 0.7690 0.6071 0.6071 0.5708 0.5708 0.6192 0.6192 0.4798 0.1169 0.2742 0.2742 0.3632 0.3442 0.3002 0.2727 0.2503 0.2473 0.2309 0.2084 0.1977 0.1847 0.1641 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24042584 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403868.01928818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43884535 PAW double counting = 61258.41416912 -59636.46883781 entropy T*S EENTRO = 0.00407705 eigenvalues EBANDS = -2453.83491978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72163142 eV energy without entropy = -414.72570847 energy(sigma->0) = -414.72299044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16311 total energy-change (2. order) :-0.4473008E+00 (-0.2873295E-02) number of electron 674.0000010 magnetization 1.2885173 augmentation part 200.1813715 magnetization 0.9538060 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.054695 electrons x Angstroem Tr[quadrupol] -14345.167095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 0.301084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11920E+00 rms(broyden)= 0.11919E+00 rms(prec ) = 0.12824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 20.5390 2.4461 2.4461 2.3255 2.3255 1.6504 1.6504 1.3572 1.0192 1.0192 0.8104 0.8104 0.6209 0.6209 0.5683 0.5683 0.6062 0.6062 0.5942 0.4539 0.3737 0.1169 0.2742 0.2742 0.3178 0.2964 0.2641 0.2529 0.2421 0.2311 0.2084 0.1977 0.1847 0.1641 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95332335 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403846.92772877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83180227 PAW double counting = 61279.17026388 -59657.71387643 entropy T*S EENTRO = 0.00109050 eigenvalues EBANDS = -2473.98770405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16893226 eV energy without entropy = -415.17002276 energy(sigma->0) = -415.16929576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15776 total energy-change (2. order) :-0.2902896E+00 (-0.2114782E-02) number of electron 674.0000010 magnetization 1.1077297 augmentation part 200.2035449 magnetization 1.1426684 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.082803 electrons x Angstroem Tr[quadrupol] -14344.903020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 3.420474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11351E+00 rms(broyden)= 0.11350E+00 rms(prec ) = 0.12982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 20.9338 2.4047 2.4047 2.3457 2.3457 1.7140 1.7140 1.3781 1.0535 1.0535 0.8223 0.8223 0.6456 0.6456 0.6183 0.6183 0.6184 0.5557 0.5557 0.5008 0.3791 0.1169 0.2742 0.2742 0.3307 0.3041 0.2779 0.2603 0.2488 0.1977 0.2084 0.2305 0.2345 0.1847 0.1641 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.07260034 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403830.79067914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43798131 PAW double counting = 61273.46591829 -59652.23540833 entropy T*S EENTRO = -0.00119558 eigenvalues EBANDS = -2492.91233573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45922185 eV energy without entropy = -415.45802626 energy(sigma->0) = -415.45882332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14087 total energy-change (2. order) :-0.2122487E+00 (-0.6816287E-03) number of electron 674.0000010 magnetization 1.2705512 augmentation part 200.2081026 magnetization 1.3389256 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.104271 electrons x Angstroem Tr[quadrupol] -14344.677078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction 6.173890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10500E+00 rms(broyden)= 0.10500E+00 rms(prec ) = 0.12125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 21.1137 2.3866 2.3866 2.3276 2.3276 1.7325 1.7325 1.4472 1.0704 1.0704 0.8280 0.8280 0.7377 0.7377 0.5920 0.5920 0.5509 0.5509 0.5899 0.5476 0.4100 0.1169 0.3568 0.2742 0.2742 0.3222 0.2935 0.2643 0.2504 0.2426 0.2309 0.2084 0.1977 0.1847 0.1641 0.1696 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82589891 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403820.81133003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20720266 PAW double counting = 61279.72608429 -59658.51392537 entropy T*S EENTRO = -0.00099170 eigenvalues EBANDS = -2505.60830633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67147057 eV energy without entropy = -415.67047887 energy(sigma->0) = -415.67114000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13603 total energy-change (2. order) :-0.9460127E-01 (-0.6014643E-03) number of electron 674.0000010 magnetization 1.2476535 augmentation part 200.2092805 magnetization 1.2764384 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.111929 electrons x Angstroem Tr[quadrupol] -14344.354286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction 7.295226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75128E-01 rms(broyden)= 0.75127E-01 rms(prec ) = 0.83097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 21.8447 2.6659 2.6659 2.3818 2.3818 1.5172 1.5172 1.3991 1.2161 1.2161 0.9218 0.9218 0.8189 0.8189 0.5981 0.5981 0.5623 0.5623 0.5891 0.5891 0.5414 0.1169 0.3755 0.3535 0.2742 0.2742 0.3087 0.2881 0.2623 0.2509 0.2417 0.2311 0.2084 0.1977 0.1847 0.1641 0.1701 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.94718688 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403810.90209217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10980885 PAW double counting = 61287.36651628 -59666.10617537 entropy T*S EENTRO = -0.00129156 eigenvalues EBANDS = -2516.68392177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76607184 eV energy without entropy = -415.76478028 energy(sigma->0) = -415.76564132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14825 total energy-change (2. order) :-0.8062418E-01 (-0.1385523E-02) number of electron 674.0000010 magnetization 0.9833178 augmentation part 200.2135553 magnetization 0.9954776 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.113238 electrons x Angstroem Tr[quadrupol] -14343.660135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction 7.380585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71558E-01 rms(broyden)= 0.71556E-01 rms(prec ) = 0.78861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 22.2127 2.7818 2.7818 2.3901 2.3901 1.5370 1.5370 1.3716 1.3716 1.2293 0.9587 0.9587 0.8075 0.8075 0.6003 0.6003 0.5617 0.5617 0.5886 0.5886 0.5911 0.1169 0.3863 0.3690 0.2742 0.2742 0.3076 0.3076 0.2897 0.2615 0.2503 0.2408 0.2310 0.2084 0.1977 0.1847 0.1641 0.1696 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03253720 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403791.45273176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01320235 PAW double counting = 61303.46576943 -59682.15627117 entropy T*S EENTRO = -0.00106842 eigenvalues EBANDS = -2536.25203065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84669602 eV energy without entropy = -415.84562760 energy(sigma->0) = -415.84633988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) :-0.7634436E-01 (-0.7234338E-03) number of electron 674.0000010 magnetization 0.9899202 augmentation part 200.2160701 magnetization 1.0165404 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.119818 electrons x Angstroem Tr[quadrupol] -14343.177911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 7.451960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62329E-01 rms(broyden)= 0.62328E-01 rms(prec ) = 0.68350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 22.3103 3.1407 2.3872 2.3872 2.3257 1.6123 1.6123 1.5823 1.5823 1.1769 0.9681 0.9681 0.8177 0.8177 0.8136 0.6381 0.6381 0.6004 0.6004 0.5614 0.5614 0.5237 0.1169 0.3852 0.3657 0.2742 0.2742 0.3169 0.2969 0.2714 0.1977 0.2084 0.2571 0.2503 0.2310 0.2409 0.1847 0.1641 0.1697 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.10386733 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403777.53105675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91689632 PAW double counting = 61306.58749130 -59685.19459821 entropy T*S EENTRO = -0.00097749 eigenvalues EBANDS = -2550.30855988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92304038 eV energy without entropy = -415.92206289 energy(sigma->0) = -415.92271455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13388 total energy-change (2. order) :-0.8459347E-01 (-0.7589782E-03) number of electron 674.0000010 magnetization 0.9065283 augmentation part 200.2132040 magnetization 0.8755191 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.129709 electrons x Angstroem Tr[quadrupol] -14342.771843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction 7.680073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53122E-01 rms(broyden)= 0.53121E-01 rms(prec ) = 0.55703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 22.3912 4.4744 2.3878 2.3878 2.2627 2.2627 1.6616 1.6616 1.3518 1.0954 1.0954 0.9333 0.9333 0.8240 0.8240 0.5986 0.5986 0.5626 0.5626 0.5987 0.5987 0.5896 0.4250 0.1169 0.3760 0.2742 0.2742 0.3410 0.3083 0.2909 0.2659 0.1977 0.2084 0.2310 0.2515 0.2474 0.2413 0.1847 0.1641 0.1697 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.33190760 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403765.88226659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82972745 PAW double counting = 61301.89318903 -59680.32330114 entropy T*S EENTRO = -0.00053673 eigenvalues EBANDS = -2562.36025047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00763385 eV energy without entropy = -416.00709712 energy(sigma->0) = -416.00745494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14087 total energy-change (2. order) :-0.8070351E-01 (-0.1298485E-02) number of electron 674.0000010 magnetization 0.3025997 augmentation part 200.2089863 magnetization 0.2238434 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.132071 electrons x Angstroem Tr[quadrupol] -14342.158330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction 7.031834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39783E-01 rms(broyden)= 0.39781E-01 rms(prec ) = 0.43267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 22.9065 5.3832 2.3977 2.3977 2.1988 2.1988 1.8215 1.8215 1.3786 1.2844 1.2844 0.9257 0.9257 0.8193 0.8193 0.6008 0.6008 0.5632 0.5632 0.6302 0.6302 0.6328 0.5469 0.1169 0.3892 0.3667 0.2742 0.2742 0.3313 0.3061 0.2878 0.2651 0.1977 0.2084 0.2310 0.2511 0.2443 0.2412 0.1847 0.1641 0.1697 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.68365053 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403749.64308044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75624553 PAW double counting = 61294.82186802 -59673.01361056 entropy T*S EENTRO = -0.00016184 eigenvalues EBANDS = -2578.19714559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08833736 eV energy without entropy = -416.08817552 energy(sigma->0) = -416.08828341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12925 total energy-change (2. order) :-0.1485178E+00 (-0.5406781E-03) number of electron 674.0000010 magnetization -0.0885431 augmentation part 200.2113473 magnetization -0.0738147 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.120567 electrons x Angstroem Tr[quadrupol] -14341.862647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction 5.699905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41733E-01 rms(broyden)= 0.41732E-01 rms(prec ) = 0.52354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 23.2205 5.9410 2.3957 2.3957 2.2592 2.2592 1.8712 1.8712 1.4259 1.4259 1.2254 0.9494 0.9494 0.8165 0.8165 0.6915 0.6915 0.6005 0.6005 0.5630 0.5630 0.5931 0.5931 0.4150 0.1169 0.3682 0.3682 0.2742 0.2742 0.3278 0.3051 0.2882 0.2648 0.1977 0.2084 0.2511 0.2310 0.2423 0.2423 0.1847 0.1641 0.1697 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.35180697 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403742.04842978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59175087 PAW double counting = 61291.03624762 -59669.18373548 entropy T*S EENTRO = -0.00027060 eigenvalues EBANDS = -2584.48812174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23685514 eV energy without entropy = -416.23658454 energy(sigma->0) = -416.23676494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12266 total energy-change (2. order) :-0.4716735E-01 (-0.3754175E-03) number of electron 674.0000010 magnetization -0.0391181 augmentation part 200.2114185 magnetization 0.0324657 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.111820 electrons x Angstroem Tr[quadrupol] -14341.780019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000366 eV added-field ion interaction 4.952737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31705E-01 rms(broyden)= 0.31704E-01 rms(prec ) = 0.35057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 23.1006 7.1754 2.3903 2.3903 2.4904 2.2996 2.2996 1.4841 1.4841 1.2034 1.2034 0.9532 0.9532 0.9282 0.9282 0.8171 0.8171 0.5999 0.5999 0.5635 0.5635 0.6052 0.6052 0.5347 0.1169 0.3885 0.3885 0.2742 0.2742 0.3487 0.3168 0.2974 0.2863 0.2646 0.1977 0.2084 0.2513 0.2310 0.2422 0.2422 0.1847 0.1641 0.1697 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60469875 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403740.10635901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53125290 PAW double counting = 61287.68438648 -59665.82897740 entropy T*S EENTRO = 0.00002897 eigenvalues EBANDS = -2585.67295017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28402249 eV energy without entropy = -416.28405146 energy(sigma->0) = -416.28403214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11938 total energy-change (2. order) :-0.7597312E-01 (-0.2931234E-03) number of electron 674.0000010 magnetization 0.1101442 augmentation part 200.2074463 magnetization 0.1589713 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.097123 electrons x Angstroem Tr[quadrupol] -14341.728362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 4.012012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23252E-01 rms(broyden)= 0.23251E-01 rms(prec ) = 0.25148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 22.8043 8.5034 2.5035 2.5035 2.7060 1.7257 1.7257 1.7650 1.0446 1.0446 0.8307 0.8307 0.8477 0.8477 0.5918 0.5918 0.5679 0.5679 0.4833 0.4833 0.4171 0.4171 0.3727 0.3453 0.1637 0.1670 0.1710 0.1864 0.1864 0.1874 0.2057 0.3050 0.2872 0.2872 0.2662 0.2406 0.2406 0.2499 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66406283 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403739.68858573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45009353 PAW double counting = 61292.55362821 -59670.76824455 entropy T*S EENTRO = -0.00006975 eigenvalues EBANDS = -2585.07477714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35999560 eV energy without entropy = -416.35992585 energy(sigma->0) = -416.35997235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11953 total energy-change (2. order) :-0.7325661E-01 (-0.2318188E-03) number of electron 674.0000010 magnetization 0.0518048 augmentation part 200.2036828 magnetization 0.0645657 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.081285 electrons x Angstroem Tr[quadrupol] -14341.690979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 3.115214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17466E-01 rms(broyden)= 0.17465E-01 rms(prec ) = 0.19538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 22.7115 9.5032 2.5130 2.5130 2.7084 1.8068 1.8068 1.7471 1.0422 1.0422 0.8225 0.8225 0.8843 0.5924 0.5924 0.7571 0.7571 0.5869 0.4884 0.4884 0.5179 0.4165 0.3775 0.3576 0.3186 0.1638 0.1669 0.1700 0.1938 0.1938 0.1856 0.3036 0.2892 0.2053 0.2665 0.2410 0.2410 0.2536 0.2505 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76734791 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403739.83727081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37995955 PAW double counting = 61296.86650561 -59675.14348355 entropy T*S EENTRO = -0.00026255 eigenvalues EBANDS = -2583.96994538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43325221 eV energy without entropy = -416.43298967 energy(sigma->0) = -416.43316470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.3740765E-01 (-0.4178025E-04) number of electron 674.0000010 magnetization -0.1213343 augmentation part 200.2032010 magnetization -0.1015442 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.075298 electrons x Angstroem Tr[quadrupol] -14341.691836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 2.885762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13190E-01 rms(broyden)= 0.13189E-01 rms(prec ) = 0.14804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 22.8918 10.0210 2.5032 2.5032 2.7093 1.8928 1.8928 1.7105 1.0951 1.0951 0.9745 0.9745 0.8120 0.8120 0.5953 0.5953 0.6925 0.5776 0.5776 0.5164 0.4689 0.4689 0.4025 0.3839 0.3462 0.3192 0.1639 0.1669 0.1700 0.1945 0.1945 0.1855 0.2059 0.3017 0.2867 0.2605 0.2605 0.2404 0.2404 0.2417 0.2528 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53792286 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403740.18951108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34783868 PAW double counting = 61294.89429018 -59673.17581280 entropy T*S EENTRO = -0.00033653 eigenvalues EBANDS = -2583.38894817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47065986 eV energy without entropy = -416.47032333 energy(sigma->0) = -416.47054769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.2840125E-01 (-0.2781469E-04) number of electron 674.0000010 magnetization -0.2531200 augmentation part 200.2048659 magnetization -0.2029033 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069314 electrons x Angstroem Tr[quadrupol] -14341.699135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 2.449647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11245E-01 rms(broyden)= 0.11245E-01 rms(prec ) = 0.12016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 23.1774 10.6986 2.4453 2.4453 2.7011 2.0627 2.0627 1.5984 1.3952 1.3952 1.0247 1.0247 0.8119 0.8119 0.5797 0.5797 0.7028 0.7028 0.5886 0.5242 0.4740 0.4740 0.4104 0.3834 0.3624 0.3315 0.1640 0.1669 0.1701 0.1936 0.1936 0.1856 0.3051 0.2061 0.2921 0.2855 0.2625 0.2625 0.2525 0.2386 0.2386 0.2426 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10183396 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403740.59022680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31988890 PAW double counting = 61290.91817774 -59669.20196029 entropy T*S EENTRO = -0.00030993 eigenvalues EBANDS = -2582.55036168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49906111 eV energy without entropy = -416.49875118 energy(sigma->0) = -416.49895780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.3224594E-01 (-0.2981039E-04) number of electron 674.0000010 magnetization -0.2059077 augmentation part 200.2066564 magnetization -0.1349762 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.061481 electrons x Angstroem Tr[quadrupol] -14341.719794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 2.172796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13649E-01 rms(broyden)= 0.13649E-01 rms(prec ) = 0.13849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 23.0848 11.0606 2.5015 2.5015 2.5396 2.5396 1.6972 1.6291 1.6291 1.3231 1.0361 1.0361 0.8149 0.8149 0.7489 0.7489 0.5657 0.5657 0.5927 0.4892 0.4892 0.5021 0.5021 0.4107 0.3817 0.3579 0.3250 0.1640 0.1669 0.1701 0.1925 0.1925 0.1857 0.2065 0.3036 0.2908 0.2809 0.2631 0.2631 0.2541 0.2355 0.2401 0.2420 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82501228 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403741.24261896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28806426 PAW double counting = 61287.76643892 -59666.05917796 entropy T*S EENTRO = -0.00027811 eigenvalues EBANDS = -2581.61264447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53130705 eV energy without entropy = -416.53102894 energy(sigma->0) = -416.53121435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9134 total energy-change (2. order) :-0.8629307E-02 (-0.8913909E-05) number of electron 674.0000010 magnetization -0.1123314 augmentation part 200.2064385 magnetization -0.0536449 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.056747 electrons x Angstroem Tr[quadrupol] -14341.720004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 1.836192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10618E-01 rms(broyden)= 0.10618E-01 rms(prec ) = 0.10929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 17.0928 11.2062 2.0016 2.0016 2.4040 2.3360 2.0778 1.6141 1.1256 0.9727 0.8142 0.8142 0.7247 0.6214 0.6214 0.4835 0.4835 0.5625 0.5625 0.4642 0.4642 0.4105 0.3927 0.3632 0.1383 0.3269 0.1665 0.1665 0.1665 0.1844 0.3044 0.2074 0.2893 0.2764 0.2669 0.2285 0.2562 0.2432 0.2432 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48842525 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403741.70181889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28113366 PAW double counting = 61288.14832700 -59666.44561158 entropy T*S EENTRO = -0.00033849 eigenvalues EBANDS = -2580.81395031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53993636 eV energy without entropy = -416.53959788 energy(sigma->0) = -416.53982353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10057 total energy-change (2. order) :-0.4429275E-02 (-0.8782516E-05) number of electron 674.0000010 magnetization -0.0487910 augmentation part 200.2057156 magnetization -0.0124274 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.053429 electrons x Angstroem Tr[quadrupol] -14341.737744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 1.728832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54790E-02 rms(broyden)= 0.54788E-02 rms(prec ) = 0.57573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 16.9619 11.7827 1.9868 1.9868 2.4662 2.4662 2.1084 1.7396 1.1492 0.8248 0.8248 0.9110 0.8439 0.7322 0.7322 0.5180 0.5180 0.6308 0.5561 0.5561 0.4576 0.4330 0.4103 0.1309 0.3715 0.3427 0.1658 0.1670 0.1670 0.1842 0.3194 0.2079 0.3028 0.2284 0.2876 0.2752 0.2666 0.2559 0.2423 0.2423 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38107539 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403742.52487337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28136875 PAW double counting = 61288.65234517 -59666.94787904 entropy T*S EENTRO = -0.00038586 eigenvalues EBANDS = -2579.88991368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54436564 eV energy without entropy = -416.54397977 energy(sigma->0) = -416.54423701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8603 total energy-change (2. order) :-0.2224751E-02 (-0.5894444E-05) number of electron 674.0000010 magnetization -0.0251718 augmentation part 200.2050325 magnetization -0.0057380 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.049820 electrons x Angstroem Tr[quadrupol] -14341.745590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 1.463403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32611E-02 rms(broyden)= 0.32608E-02 rms(prec ) = 0.36364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 16.9710 12.0609 1.9487 1.9487 2.4855 2.4855 2.1947 1.8070 1.1968 1.0902 0.8206 0.8206 0.7589 0.7589 0.7411 0.7411 0.5338 0.5338 0.5541 0.5541 0.4467 0.4467 0.4086 0.4086 0.1324 0.3761 0.3345 0.1659 0.1669 0.1669 0.1842 0.2097 0.3106 0.2259 0.2956 0.2872 0.2661 0.2728 0.2538 0.2421 0.2421 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11565751 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403743.26945630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28290613 PAW double counting = 61288.78112186 -59667.07161141 entropy T*S EENTRO = -0.00042008 eigenvalues EBANDS = -2578.88868509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54659039 eV energy without entropy = -416.54617031 energy(sigma->0) = -416.54645036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7152 total energy-change (2. order) :-0.5878786E-03 (-0.1817241E-05) number of electron 674.0000010 magnetization -0.0090768 augmentation part 200.2046736 magnetization 0.0030727 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.048096 electrons x Angstroem Tr[quadrupol] -14341.746254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 1.269275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24128E-02 rms(broyden)= 0.24125E-02 rms(prec ) = 0.28690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 17.2917 12.2592 2.6037 2.6037 1.9005 1.9005 2.2308 1.8424 1.3955 1.1516 0.8209 0.8209 0.8224 0.8224 0.7182 0.7182 0.5408 0.5408 0.5970 0.5552 0.5552 0.4506 0.4506 0.4188 0.1293 0.3745 0.3481 0.1655 0.1670 0.1670 0.1842 0.3208 0.2078 0.3062 0.2887 0.2808 0.2280 0.2677 0.2625 0.2538 0.2421 0.2421 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92153495 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403743.66829882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28441221 PAW double counting = 61288.70954358 -59666.99615908 entropy T*S EENTRO = -0.00045008 eigenvalues EBANDS = -2578.30165802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54717827 eV energy without entropy = -416.54672818 energy(sigma->0) = -416.54702824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6805 total energy-change (2. order) :-0.5208451E-03 (-0.1176507E-05) number of electron 674.0000010 magnetization -0.0064982 augmentation part 200.2045294 magnetization 0.0005791 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.046777 electrons x Angstroem Tr[quadrupol] -14341.744890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 1.094890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17953E-02 rms(broyden)= 0.17949E-02 rms(prec ) = 0.21634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 17.8848 12.3518 3.1577 2.5810 1.8539 1.8539 2.0988 1.8536 1.6114 1.1664 0.9682 0.9682 0.8325 0.8325 0.7179 0.6839 0.6839 0.5189 0.5189 0.5549 0.5549 0.4721 0.4569 0.4569 0.3907 0.3745 0.1293 0.3366 0.1656 0.1670 0.1670 0.1841 0.3195 0.2076 0.3018 0.2880 0.2767 0.2269 0.2664 0.2559 0.2485 0.2421 0.2421 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74715300 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403743.99925008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28555017 PAW double counting = 61288.68207242 -59666.96654308 entropy T*S EENTRO = -0.00045637 eigenvalues EBANDS = -2577.80012216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54769911 eV energy without entropy = -416.54724274 energy(sigma->0) = -416.54754699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6670 total energy-change (2. order) :-0.5411663E-03 (-0.7308181E-06) number of electron 674.0000010 magnetization -0.0061803 augmentation part 200.2046323 magnetization -0.0011068 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.045804 electrons x Angstroem Tr[quadrupol] -14341.728484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 0.662127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98602E-03 rms(broyden)= 0.98545E-03 rms(prec ) = 0.10518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 10.4277 10.4277 3.5504 2.2842 1.5824 1.5824 1.9876 1.4758 1.4758 1.1108 0.8480 0.8480 0.8568 0.8568 0.7012 0.7012 0.4770 0.4770 0.5912 0.5548 0.5548 0.4317 0.1326 0.3764 0.3632 0.1662 0.1672 0.1672 0.3319 0.1843 0.3180 0.3000 0.2894 0.2631 0.2764 0.2323 0.2384 0.2415 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31439308 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.27208616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28605182 PAW double counting = 61288.49980360 -59666.78377452 entropy T*S EENTRO = -0.00045827 eigenvalues EBANDS = -2577.09606682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54824028 eV energy without entropy = -416.54778201 energy(sigma->0) = -416.54808752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6434 total energy-change (2. order) :-0.3911243E-03 (-0.4089877E-06) number of electron 674.0000010 magnetization -0.0212370 augmentation part 200.2047296 magnetization -0.0173154 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.043829 electrons x Angstroem Tr[quadrupol] -14341.815388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 2.333577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14155E-02 rms(broyden)= 0.14151E-02 rms(prec ) = 0.18204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 10.7065 10.7065 3.9792 2.1317 2.1317 1.6321 1.6321 1.5621 1.5621 1.1953 0.8337 0.8337 0.8352 0.8352 0.8249 0.8249 0.4923 0.4923 0.5915 0.5136 0.5136 0.4918 0.1146 0.4183 0.3759 0.1650 0.1687 0.1666 0.1842 0.3515 0.3315 0.3165 0.2996 0.2894 0.2752 0.2634 0.2309 0.2386 0.2410 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98584748 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.45724421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28648168 PAW double counting = 61288.35408586 -59666.63836943 entropy T*S EENTRO = -0.00045405 eigenvalues EBANDS = -2578.58287572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54863140 eV energy without entropy = -416.54817735 energy(sigma->0) = -416.54848005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6541 total energy-change (2. order) :-0.3661122E-03 (-0.3771116E-06) number of electron 674.0000010 magnetization -0.0222472 augmentation part 200.2049572 magnetization -0.0157727 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.042334 electrons x Angstroem Tr[quadrupol] -14341.855273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.011838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16351E-02 rms(broyden)= 0.16348E-02 rms(prec ) = 0.18759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 10.8422 10.8422 4.1354 2.1585 2.1585 1.6011 1.6011 1.6639 1.6639 1.3070 0.8294 0.8294 0.8694 0.8694 0.8905 0.8172 0.4914 0.4914 0.5930 0.5289 0.5289 0.5147 0.1130 0.4113 0.3929 0.3694 0.1650 0.1688 0.1666 0.1839 0.3314 0.3248 0.3090 0.3000 0.2890 0.2749 0.2629 0.2309 0.2448 0.2448 0.2390 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.66411302 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.58946702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28629927 PAW double counting = 61288.07298102 -59666.35799707 entropy T*S EENTRO = -0.00045589 eigenvalues EBANDS = -2579.12836784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54899751 eV energy without entropy = -416.54854163 energy(sigma->0) = -416.54884555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4143 total energy-change (2. order) :-0.1936478E-03 (-0.1765864E-06) number of electron 674.0000010 magnetization -0.0224572 augmentation part 200.2049193 magnetization -0.0161293 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.041846 electrons x Angstroem Tr[quadrupol] -14341.876865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 3.351692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14361E-02 rms(broyden)= 0.14358E-02 rms(prec ) = 0.14487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2153 10.7805 10.7805 4.1157 2.2052 2.2052 1.7046 1.7046 1.6114 1.6114 1.3169 0.9702 0.9702 0.8232 0.8232 0.8196 0.8196 0.4791 0.4791 0.6273 0.6273 0.5708 0.5708 0.0516 0.4450 0.4341 0.3788 0.3670 0.1838 0.1643 0.1695 0.1666 0.3319 0.3222 0.3015 0.3015 0.2880 0.2745 0.2630 0.2306 0.2380 0.2412 0.2437 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00396822 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.70358389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28656428 PAW double counting = 61288.01639967 -59666.30204576 entropy T*S EENTRO = -0.00045356 eigenvalues EBANDS = -2579.35393713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54919116 eV energy without entropy = -416.54873760 energy(sigma->0) = -416.54903998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4418 total energy-change (2. order) :-0.1807572E-03 (-0.1171436E-06) number of electron 674.0000010 magnetization -0.0168385 augmentation part 200.2048589 magnetization -0.0104801 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.042161 electrons x Angstroem Tr[quadrupol] -14341.881972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.502668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13642E-02 rms(broyden)= 0.13638E-02 rms(prec ) = 0.14898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 10.5507 10.5507 4.5378 2.3949 2.3949 1.7976 1.7976 1.5246 1.5246 1.3490 1.3490 1.0356 0.8245 0.8245 0.8652 0.8652 0.7354 0.4812 0.4812 0.5911 0.5477 0.5477 0.0536 0.4835 0.4553 0.3836 0.3699 0.3670 0.1638 0.1666 0.1695 0.1838 0.3308 0.3222 0.2982 0.3005 0.2877 0.2744 0.2629 0.2306 0.2377 0.2410 0.2435 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15494313 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.70105562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28648581 PAW double counting = 61288.12246274 -59666.40826668 entropy T*S EENTRO = -0.00045278 eigenvalues EBANDS = -2579.50738552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54937192 eV energy without entropy = -416.54891914 energy(sigma->0) = -416.54922099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4548 total energy-change (2. order) :-0.2055461E-03 (-0.1270248E-06) number of electron 674.0000010 magnetization -0.0116781 augmentation part 200.2047201 magnetization -0.0067381 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.042229 electrons x Angstroem Tr[quadrupol] -14341.873648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.382398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11338E-02 rms(broyden)= 0.11334E-02 rms(prec ) = 0.13636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 11.3024 3.4130 3.4130 2.3403 1.9461 1.9461 1.6578 1.6578 1.2543 1.2543 1.1603 1.1603 0.7835 0.7835 0.7502 0.0544 0.5288 0.5288 0.6494 0.6044 0.5812 0.4908 0.4638 0.3993 0.1629 0.1663 0.1702 0.3632 0.3632 0.3207 0.3151 0.2975 0.2918 0.2744 0.2660 0.2521 0.2354 0.2406 0.2406 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.03467290 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.76265093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28666220 PAW double counting = 61288.25354497 -59666.53976854 entropy T*S EENTRO = -0.00045508 eigenvalues EBANDS = -2579.32547998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54957746 eV energy without entropy = -416.54912238 energy(sigma->0) = -416.54942577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3953 total energy-change (2. order) :-0.1508085E-03 (-0.7148087E-07) number of electron 674.0000010 magnetization -0.0103061 augmentation part 200.2046962 magnetization -0.0066577 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.042323 electrons x Angstroem Tr[quadrupol] -14341.864311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.263638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81968E-03 rms(broyden)= 0.81907E-03 rms(prec ) = 0.98367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 11.2996 3.7474 3.7474 2.4289 1.9787 1.9787 1.6781 1.6781 1.2502 1.2502 1.1841 1.1841 0.7748 0.7748 0.7408 0.7408 0.6155 0.6155 0.5338 0.5338 0.0549 0.5327 0.4739 0.4446 0.3749 0.3749 0.1632 0.1662 0.1701 0.3382 0.3207 0.3150 0.2898 0.2281 0.2741 0.2688 0.2636 0.2524 0.2407 0.2407 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.91591241 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.77393667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28666297 PAW double counting = 61288.29458495 -59666.58098867 entropy T*S EENTRO = -0.00045322 eigenvalues EBANDS = -2579.19540704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54972827 eV energy without entropy = -416.54927505 energy(sigma->0) = -416.54957720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3267 total energy-change (2. order) :-0.1260596E-03 (-0.4303568E-07) number of electron 674.0000010 magnetization -0.0074595 augmentation part 200.2046746 magnetization -0.0043103 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.042361 electrons x Angstroem Tr[quadrupol] -14341.849949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.013769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74878E-03 rms(broyden)= 0.74812E-03 rms(prec ) = 0.87461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 11.3823 4.0770 4.0770 2.6945 1.9810 1.9810 1.8670 1.6198 1.2385 1.2385 1.1705 1.1705 1.0385 0.7890 0.7890 0.7825 0.6507 0.5316 0.5316 0.5797 0.5797 0.0559 0.4738 0.4653 0.3966 0.3725 0.1632 0.1662 0.1702 0.1863 0.3269 0.3269 0.3148 0.2950 0.2950 0.2745 0.2653 0.2523 0.2384 0.2415 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.66604348 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.81240140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28672593 PAW double counting = 61288.26064015 -59666.54692709 entropy T*S EENTRO = -0.00045445 eigenvalues EBANDS = -2578.90737796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54985433 eV energy without entropy = -416.54939988 energy(sigma->0) = -416.54970285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3643 total energy-change (2. order) :-0.1578905E-03 (-0.6178448E-07) number of electron 674.0000010 magnetization -0.0056907 augmentation part 200.2046342 magnetization -0.0033618 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.042420 electrons x Angstroem Tr[quadrupol] -14341.833848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 2.764797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48595E-03 rms(broyden)= 0.48490E-03 rms(prec ) = 0.49917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 11.5042 4.3229 4.3229 2.6995 1.9799 1.9799 1.8875 1.6710 1.2499 1.2499 1.1227 1.1227 1.1364 0.8433 0.8433 0.7773 0.0319 0.6845 0.5811 0.5811 0.5346 0.5346 0.5197 0.4740 0.4148 0.3841 0.3841 0.1632 0.1662 0.1813 0.1702 0.3489 0.3232 0.3148 0.2941 0.2967 0.2740 0.2657 0.2526 0.2404 0.2404 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41707119 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.81820052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28666894 PAW double counting = 61288.23655522 -59666.52264667 entropy T*S EENTRO = -0.00045658 eigenvalues EBANDS = -2578.65290079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55001222 eV energy without entropy = -416.54955564 energy(sigma->0) = -416.54986003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3528 total energy-change (2. order) :-0.1054079E-03 (-0.5370014E-07) number of electron 674.0000010 magnetization -0.0036024 augmentation part 200.2045847 magnetization -0.0018330 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.042553 electrons x Angstroem Tr[quadrupol] -14341.819401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 2.519592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33785E-03 rms(broyden)= 0.33637E-03 rms(prec ) = 0.35339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 11.6059 4.5388 4.5388 2.8396 2.0369 2.0369 1.9675 1.6817 1.2973 1.2236 1.2236 1.0481 1.0481 0.8779 0.8779 0.7699 0.7699 0.0349 0.6461 0.5620 0.5620 0.5615 0.5615 0.5043 0.4785 0.1632 0.1787 0.1663 0.1703 0.3965 0.3698 0.3581 0.3208 0.3208 0.2977 0.2965 0.2965 0.2731 0.2656 0.2390 0.2408 0.2488 0.2469 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17186654 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.84388724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28671041 PAW double counting = 61288.22288008 -59666.50894005 entropy T*S EENTRO = -0.00045765 eigenvalues EBANDS = -2578.38218672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55011763 eV energy without entropy = -416.54965998 energy(sigma->0) = -416.54996508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3582 total energy-change (2. order) :-0.8299726E-04 (-0.5668396E-07) number of electron 674.0000010 magnetization -0.0002448 augmentation part 200.2045452 magnetization 0.0009014 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.042687 electrons x Angstroem Tr[quadrupol] -14341.804809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 2.272793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24953E-03 rms(broyden)= 0.24753E-03 rms(prec ) = 0.29697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 10.9721 5.3667 4.2933 2.7318 2.1003 1.5770 1.5770 1.5477 1.2798 1.2798 0.9739 0.9739 1.0401 0.8056 0.8056 0.0216 0.6115 0.6115 0.6437 0.5353 0.5152 0.5152 0.4353 0.4353 0.3925 0.1662 0.1706 0.1790 0.3427 0.3376 0.3156 0.2996 0.2860 0.2269 0.2742 0.2619 0.2376 0.2458 0.2458 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92506666 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.85714062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28676462 PAW double counting = 61288.19799513 -59666.48379474 entropy T*S EENTRO = -0.00045789 eigenvalues EBANDS = -2578.12253079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55020063 eV energy without entropy = -416.54974274 energy(sigma->0) = -416.55004800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3535 total energy-change (2. order) :-0.4507088E-04 (-0.5112086E-07) number of electron 674.0000010 magnetization -0.0023992 augmentation part 200.2045336 magnetization -0.0021007 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.042679 electrons x Angstroem Tr[quadrupol] -14341.796818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 2.145015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15477E-03 rms(broyden)= 0.15151E-03 rms(prec ) = 0.18223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 11.0081 5.1636 5.1636 2.7372 2.1112 1.5964 1.5964 1.5503 1.2237 1.2237 0.9724 0.9724 1.0580 0.9230 0.0244 0.7304 0.7304 0.6018 0.6018 0.5964 0.5964 0.4565 0.4565 0.4427 0.3954 0.3717 0.1662 0.1707 0.1773 0.1906 0.3419 0.3186 0.3142 0.2995 0.2862 0.2737 0.2618 0.2377 0.2426 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79728933 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.86563599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28680152 PAW double counting = 61288.21579425 -59666.50145963 entropy T*S EENTRO = -0.00045867 eigenvalues EBANDS = -2577.98647351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55024570 eV energy without entropy = -416.54978703 energy(sigma->0) = -416.55009281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2759 total energy-change (2. order) :-0.3048367E-04 (-0.2265656E-07) number of electron 674.0000010 magnetization -0.0023837 augmentation part 200.2045491 magnetization -0.0016593 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.042757 electrons x Angstroem Tr[quadrupol] -14341.789689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 2.021359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13640E-03 rms(broyden)= 0.13271E-03 rms(prec ) = 0.14344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 11.1678 6.1722 4.9116 2.7377 2.1564 1.8350 1.4837 1.4837 1.3752 1.1886 1.1886 0.9527 0.9527 1.0651 0.7612 0.7612 0.6330 0.6330 0.0210 0.5916 0.5916 0.4700 0.4700 0.4233 0.4233 0.3931 0.1662 0.1703 0.1836 0.1773 0.3420 0.3420 0.3141 0.2370 0.2579 0.2427 0.2463 0.2455 0.3023 0.2737 0.2894 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67363295 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.85741904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28671102 PAW double counting = 61288.19627575 -59666.48189625 entropy T*S EENTRO = -0.00045846 eigenvalues EBANDS = -2577.87101916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55027618 eV energy without entropy = -416.54981773 energy(sigma->0) = -416.55012336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2878 total energy-change (2. order) :-0.3279423E-04 (-0.2614249E-07) number of electron 674.0000010 magnetization -0.0018464 augmentation part 200.2045487 magnetization -0.0012180 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.042983 electrons x Angstroem Tr[quadrupol] -14341.730240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 0.877829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18094E-03 rms(broyden)= 0.17817E-03 rms(prec ) = 0.23003E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 11.1775 6.6807 4.8284 2.7867 2.2076 1.7865 1.7865 1.8753 1.3436 1.2363 1.2363 0.9283 0.9283 1.0537 0.7659 0.7659 0.0103 0.6175 0.6175 0.6236 0.5891 0.5891 0.4896 0.4452 0.4087 0.4087 0.3881 0.1662 0.1702 0.1702 0.1774 0.2094 0.3366 0.3366 0.3169 0.2988 0.2879 0.2726 0.2753 0.2455 0.2455 0.2452 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53010229 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.85637906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28666605 PAW double counting = 61288.19838630 -59666.48406070 entropy T*S EENTRO = -0.00045801 eigenvalues EBANDS = -2576.72846284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55030898 eV energy without entropy = -416.54985097 energy(sigma->0) = -416.55015631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2861 total energy-change (2. order) :-0.1520303E-04 (-0.2705448E-07) number of electron 674.0000010 magnetization -0.0014210 augmentation part 200.2045424 magnetization -0.0009557 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.042938 electrons x Angstroem Tr[quadrupol] -14341.703605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 0.364476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93033E-04 rms(broyden)= 0.87523E-04 rms(prec ) = 0.95278E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 11.2314 7.5174 4.4617 2.7881 2.1321 2.1321 1.8421 1.8421 1.4278 1.2132 1.2132 0.9397 0.9397 1.0538 0.8290 0.7484 0.7484 0.6199 0.6199 0.0128 0.5739 0.5522 0.4974 0.4974 0.4173 0.4173 0.3953 0.1661 0.1706 0.1706 0.1772 0.2033 0.3496 0.3345 0.3261 0.3261 0.2975 0.2864 0.2763 0.2727 0.2452 0.2452 0.2450 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01674928 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.84834740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28662983 PAW double counting = 61288.20262987 -59666.48823933 entropy T*S EENTRO = -0.00045927 eigenvalues EBANDS = -2576.22318415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55032418 eV energy without entropy = -416.54986491 energy(sigma->0) = -416.55017109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2580 total energy-change (2. order) :-0.7264032E-05 (-0.1667873E-07) number of electron 674.0000010 magnetization -0.0014210 augmentation part 200.2045424 magnetization -0.0009557 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.042857 electrons x Angstroem Tr[quadrupol] -14341.696757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 0.235918 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88819107 Ewald energy TEWEN = 353872.55326368 -Hartree energ DENC = -403744.84536299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28661865 PAW double counting = 61288.20645910 -59666.49205299 entropy T*S EENTRO = -0.00045944 eigenvalues EBANDS = -2576.09762184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55033144 eV energy without entropy = -416.54987201 energy(sigma->0) = -416.55017830 -------------------------------------------------------------------------------------------------------- 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 -73.9423 2 -73.9320 3 -73.9376 4 -73.9489 5 -73.9404 6 -73.9443 7 -73.9405 8 -73.9413 9 -73.9542 10 -73.9320 11 -73.9428 12 -73.9304 13 -73.9492 14 -73.9437 15 -73.9470 16 -73.9358 17 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N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71593 E6 (eV) : -19.9434 E8 (eV) : -17.7726 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389363.22702388810.93188************ -350.90767 -200.67256 -11.99562 Hartree399604.94825399182.82394************ -239.56318 -169.18143 17.28602 E(xc) -2990.59299 -2990.93483 -3008.71814 -0.43755 -0.17833 -0.15926 Local ************************807195.03329 570.36542 370.59936 -8.60720 n-local 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-.179E+02 -.560E-04 -.822E-04 0.150E-02 ----------------------------------------------------------------------------------------------- -.528E+02 -.147E+02 0.112E+02 -.171E-12 0.455E-12 -.107E-10 0.528E+02 0.147E+02 -.109E+02 0.232E-05 -.399E-03 -.352E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00026 6.36604 0.02114 0.002429 -0.003535 -0.003021 9.61723 8.76688 0.01671 0.004853 -0.001488 0.008443 8.23139 6.36700 0.02393 -0.000568 -0.002581 -0.013785 6.84348 8.76684 0.03075 -0.000167 -0.001061 -0.005140 12.38464 3.96453 0.02173 0.005171 -0.001832 -0.003625 11.00217 1.56214 0.03169 0.001616 0.000091 0.000707 9.61673 3.96478 0.02581 -0.000088 -0.002105 -0.010571 2.68694 1.56415 0.01932 -0.001981 0.006081 -0.005974 15.15889 8.76653 0.03507 0.003266 -0.001722 0.001747 13.77056 6.36791 0.01836 0.003908 -0.002126 -0.001635 12.38556 8.76629 0.02379 0.002643 -0.000027 0.008187 5.45798 6.36693 0.02028 0.002375 -0.005174 -0.009444 8.22976 1.56260 0.02806 0.000892 0.002314 -0.001889 6.84614 3.96370 0.02328 -0.001804 0.001732 -0.003941 5.45877 1.56296 0.02520 0.001995 0.000311 -0.003436 4.07182 3.96403 0.01639 0.002683 0.000663 -0.011361 12.38578 7.16077 2.31837 0.002286 -0.004401 -0.004185 11.00119 4.75663 2.32081 -0.000955 -0.002902 -0.014870 9.61678 7.16364 2.31659 -0.005593 0.000240 -0.003076 13.77081 4.75921 2.30596 0.008533 0.000780 0.002984 11.00175 9.56010 2.32404 -0.002685 -0.000299 0.003100 4.07368 2.35921 2.31600 -0.008789 -0.005199 -0.020860 8.23310 9.56370 2.31669 -0.004411 0.007529 -0.012424 12.38898 2.35444 2.32108 0.003872 0.000931 0.001794 8.23054 4.75952 2.31669 -0.005458 0.002696 -0.003459 6.84141 7.15984 2.31953 0.001247 0.001773 0.001011 5.45695 4.75735 2.30844 -0.003461 0.007063 0.001298 15.15901 7.15817 2.32099 0.005279 -0.005312 0.001577 9.61787 2.35361 2.32410 0.000783 0.001383 -0.005911 13.77140 9.55944 2.32852 0.004960 -0.001276 -0.004167 6.84448 2.35762 2.32268 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6.88417 0.018586 0.023044 -0.020304 4.04567 3.92760 6.83047 0.026881 -0.029193 -0.023219 8.22873 1.54242 6.89203 -0.006021 0.012398 -0.013005 5.45096 6.33663 6.86744 -0.022243 -0.042633 0.072528 15.15033 8.74965 6.89578 -0.002087 0.001151 -0.010530 13.74999 6.35322 6.84030 -0.011630 -0.000448 -0.001999 12.38158 8.75101 6.88745 -0.004575 0.004321 -0.015225 2.67557 1.54035 6.88362 0.003074 -0.005972 -0.017156 12.37459 3.94535 6.87773 -0.010518 -0.002054 -0.018513 10.99584 1.54452 6.89607 -0.012723 0.008213 -0.025728 9.61934 3.94480 6.88584 -0.050887 0.012736 0.038731 9.61340 8.75255 6.88249 -0.012688 -0.019619 -0.030303 8.24110 6.36263 6.83402 -0.038509 -0.149344 0.253989 6.84412 8.75267 6.89072 0.006274 -0.015657 -0.031961 10.99804 6.35098 6.88110 -0.003622 -0.008703 -0.035705 8.39899 3.47564 9.58227 0.299289 -0.671521 0.432999 8.14014 5.28804 8.78417 0.062450 -0.307926 1.754071 5.52465 4.86156 9.62157 -0.573428 0.544944 -0.064382 4.73743 6.23017 9.60850 -0.010747 -0.412175 -0.033737 7.82722 5.39637 9.81659 -0.176080 1.645979 -0.601392 4.76472 5.34732 9.17254 0.565214 0.211012 0.324028 8.60753 3.32068 10.54876 -0.686415 -0.476409 0.245275 6.29083 4.48150 11.33307 0.841423 -0.885964 0.590583 7.76479 4.56155 11.26703 -0.200508 0.607418 -2.654718 ----------------------------------------------------------------------------------- total drift: -0.000329 -0.000137 -0.002527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.2662618096 eV energy without entropy= -454.2658023716 energy(sigma->0) = -454.26610866 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.203 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.273 7.202 7.840 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.369 0.213 7.211 7.793 52 0.375 0.215 7.202 7.793 53 0.359 0.217 7.200 7.775 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.375 0.217 7.207 7.799 61 0.376 0.215 7.202 7.792 62 0.381 0.225 7.209 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.214 7.203 7.792 65 1.139 0.620 0.347 2.105 66 1.013 0.564 0.262 1.840 67 1.119 0.621 0.328 2.068 68 1.162 0.609 0.342 2.113 69 0.149 0.635 0.000 0.784 70 0.148 0.637 0.000 0.784 71 0.151 0.630 0.000 0.781 72 0.154 0.624 0.000 0.779 73 0.526 0.658 0.093 1.277 -------------------------------------------------- tot 29.24 21.20 462.20 512.65 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6505.664 User time (sec): 5225.944 System time (sec): 1279.720 Elapsed time (sec): 6509.519 Maximum memory used (kb): 214256. Average memory used (kb): N/A Minor page faults: 231684 Major page faults: 0 Voluntary context switches: 3396