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 2024.09.28 08:22:50 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- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 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 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 44 2.77 33 2.77 41 2.77 43 2.78 49 2.78 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 47 2.76 42 2.77 44 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 60 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 68 2.76 63 2.76 34 2.78 43 2.79 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.25 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.540 0.404 0.320- 69 0.98 66 1.56 66 0.452 0.558 0.303- 69 0.97 65 1.56 62 2.25 49 2.72 67 0.251 0.502 0.327- 70 0.98 68 1.55 68 0.105 0.634 0.325- 70 0.98 67 1.55 53 2.76 69 0.444 0.483 0.317- 66 0.97 65 0.98 70 0.152 0.533 0.322- 68 0.98 67 0.98 71 0.597 0.386 0.382- 72 0.331 0.518 0.398- 73 0.474 0.406 0.408- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660949070 0.663124370 0.000622240 0.411156790 0.913056220 0.000458070 0.411109780 0.663145820 0.000523830 0.160874030 0.913184650 0.000687100 0.911024800 0.412931100 0.000675450 0.911316550 0.162764410 0.000964830 0.661232450 0.412900110 0.000653440 0.161213810 0.163166180 0.000803800 0.910923250 0.913062350 0.000827930 0.910677040 0.663183400 0.000494130 0.660987960 0.912910960 0.000685780 0.160854630 0.663132270 0.000385450 0.661207440 0.162634140 0.000833020 0.411268930 0.412775310 0.000541030 0.411146170 0.162865850 0.000957740 0.161115240 0.412810150 0.000649670 0.744575580 0.745960980 0.079763540 0.745037310 0.495729390 0.079613370 0.494690670 0.746320160 0.079541680 0.994694960 0.495954760 0.079507040 0.494812220 0.995877180 0.079917180 0.245202250 0.246461430 0.080181390 0.244723820 0.996684780 0.079551520 0.995399260 0.245998520 0.079953180 0.494917750 0.495829510 0.079316350 0.244448280 0.746148180 0.079287040 0.244794270 0.495796480 0.079338740 0.994552080 0.745850320 0.079510650 0.745035810 0.245587080 0.079745380 0.744491330 0.995941570 0.079976330 0.494677790 0.245985070 0.079908540 0.994804230 0.995856530 0.080064320 0.328630730 0.329268280 0.157841390 0.077930960 0.578848670 0.156715380 0.078616480 0.328960300 0.157802390 0.828183300 0.578485650 0.157294710 0.578041860 0.079033090 0.157865830 0.578059990 0.829188810 0.157630890 0.328034340 0.079531530 0.157793530 0.827889600 0.829653180 0.157419630 0.579023520 0.578903880 0.156836750 0.579219370 0.328517290 0.157016420 0.328503620 0.579407700 0.156351940 0.829706230 0.327740700 0.157295520 0.326975360 0.831307770 0.156672570 0.078212670 0.079427250 0.157821100 0.077878680 0.829665100 0.157291600 0.828442330 0.078948950 0.157832320 0.411713740 0.411929930 0.235262710 0.411650910 0.161153470 0.237170460 0.159387070 0.412759080 0.236340000 0.662038420 0.161650480 0.236796400 0.160928440 0.663985330 0.234600830 0.911122460 0.912482770 0.237050820 0.909698420 0.663280310 0.235620140 0.661328780 0.912387290 0.237040020 0.161366710 0.161811040 0.237174340 0.911213030 0.412086260 0.236780540 0.911754330 0.161819380 0.237170780 0.663921170 0.411923950 0.235395990 0.411375040 0.913077870 0.236815740 0.412029790 0.665671400 0.234320820 0.161476470 0.913015630 0.236782620 0.661687330 0.662630460 0.236729930 0.539823730 0.404281150 0.319573640 0.451618840 0.558343260 0.302970930 0.250969960 0.502285780 0.326590580 0.104565590 0.634150760 0.325227300 0.444224260 0.482562240 0.317125650 0.152238250 0.532868520 0.321939430 0.596889060 0.385810650 0.381974800 0.331407300 0.517689910 0.398369820 0.474470460 0.406145150 0.407535360 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66094907 0.66312437 0.00062224 0.41115679 0.91305622 0.00045807 0.41110978 0.66314582 0.00052383 0.16087403 0.91318465 0.00068710 0.91102480 0.41293110 0.00067545 0.91131655 0.16276441 0.00096483 0.66123245 0.41290011 0.00065344 0.16121381 0.16316618 0.00080380 0.91092325 0.91306235 0.00082793 0.91067704 0.66318340 0.00049413 0.66098796 0.91291096 0.00068578 0.16085463 0.66313227 0.00038545 0.66120744 0.16263414 0.00083302 0.41126893 0.41277531 0.00054103 0.41114617 0.16286585 0.00095774 0.16111524 0.41281015 0.00064967 0.74457558 0.74596098 0.07976354 0.74503731 0.49572939 0.07961337 0.49469067 0.74632016 0.07954168 0.99469496 0.49595476 0.07950704 0.49481222 0.99587718 0.07991718 0.24520225 0.24646143 0.08018139 0.24472382 0.99668478 0.07955152 0.99539926 0.24599852 0.07995318 0.49491775 0.49582951 0.07931635 0.24444828 0.74614818 0.07928704 0.24479427 0.49579648 0.07933874 0.99455208 0.74585032 0.07951065 0.74503581 0.24558708 0.07974538 0.74449133 0.99594157 0.07997633 0.49467779 0.24598507 0.07990854 0.99480423 0.99585653 0.08006432 0.32863073 0.32926828 0.15784139 0.07793096 0.57884867 0.15671538 0.07861648 0.32896030 0.15780239 0.82818330 0.57848565 0.15729471 0.57804186 0.07903309 0.15786583 0.57805999 0.82918881 0.15763089 0.32803434 0.07953153 0.15779353 0.82788960 0.82965318 0.15741963 0.57902352 0.57890388 0.15683675 0.57921937 0.32851729 0.15701642 0.32850362 0.57940770 0.15635194 0.82970623 0.32774070 0.15729552 0.32697536 0.83130777 0.15667257 0.07821267 0.07942725 0.15782110 0.07787868 0.82966510 0.15729160 0.82844233 0.07894895 0.15783232 0.41171374 0.41192993 0.23526271 0.41165091 0.16115347 0.23717046 0.15938707 0.41275908 0.23634000 0.66203842 0.16165048 0.23679640 0.16092844 0.66398533 0.23460083 0.91112246 0.91248277 0.23705082 0.90969842 0.66328031 0.23562014 0.66132878 0.91238729 0.23704002 0.16136671 0.16181104 0.23717434 0.91121303 0.41208626 0.23678054 0.91175433 0.16181938 0.23717078 0.66392117 0.41192395 0.23539599 0.41137504 0.91307787 0.23681574 0.41202979 0.66567140 0.23432082 0.16147647 0.91301563 0.23678262 0.66168733 0.66263046 0.23672993 0.53982373 0.40428115 0.31957364 0.45161884 0.55834326 0.30297093 0.25096996 0.50228578 0.32659058 0.10456559 0.63415076 0.32522730 0.44422426 0.48256224 0.31712565 0.15223825 0.53286852 0.32193943 0.59688906 0.38581065 0.38197480 0.33140730 0.51768991 0.39836982 0.47447046 0.40614515 0.40753536 position of ions in cartesian coordinates (Angst): 11.00387204 6.36701284 0.01807757 9.61993476 8.76674262 0.01330804 8.23404793 6.36721880 0.01521852 6.84578698 8.76797575 0.01996191 12.38950273 3.96477303 0.01962345 11.00595097 1.56278842 0.02803064 9.61990834 3.96447548 0.01898401 2.69186471 1.56664603 0.02335233 15.16082910 8.76680148 0.02405336 13.77290810 6.36757962 0.01435567 12.38898251 8.76534790 0.01992356 5.45941920 6.36708869 0.01119825 8.23229434 1.56153763 0.02420124 6.84789617 3.96327721 0.01571823 5.46117472 1.56376240 0.02782466 4.07466057 3.96361172 0.01887448 12.39023127 7.16237158 2.31732320 11.00820429 4.75976383 2.31296040 9.62177357 7.16582026 2.31087763 13.77738281 4.76192773 2.30987125 11.00652787 9.56195109 2.32178681 4.08477907 2.36640842 2.32946275 8.23829989 9.56970529 2.31116351 12.39957157 2.36196377 2.32283270 8.23570896 4.76072514 2.30433125 6.84640806 7.16416898 2.30347972 5.46243205 4.76040800 2.30498173 15.16108209 7.16130907 2.30997613 9.62153644 2.35801331 2.31679561 13.77505194 9.56256934 2.32350526 6.84804855 2.36183463 2.32153580 16.54977441 9.56175282 2.32606158 5.46877779 3.16148141 4.58567304 4.07283096 5.55783663 4.55295973 2.69518774 3.15852433 4.58453999 12.38879063 5.55435108 4.56979066 6.84680775 0.75883910 4.58638308 11.00545897 7.96148662 4.57955750 4.07776266 0.76362489 4.58428259 13.77786888 7.96594529 4.57341989 9.62869971 5.55836673 4.55648582 8.24286571 3.15427075 4.56170567 6.85400374 5.56320418 4.54240092 11.01568328 3.14681429 4.56981420 8.23345534 7.98183190 4.55171600 1.30743692 0.76262364 4.58508356 5.46263951 7.96605974 4.56970031 9.62250609 0.75803123 4.58540953 6.84814142 3.95516026 6.83494909 5.45727823 1.54732092 6.89037383 4.05521742 3.96312137 6.86624697 8.23605446 1.55209298 6.87950649 5.46496642 6.37527938 6.81571988 15.15982485 8.76123662 6.88689800 13.76259545 6.36851011 6.84533330 12.38985821 8.76031987 6.88658424 2.68604774 1.55363461 6.89048656 12.38690629 3.95666127 6.87904572 11.00556587 1.55371468 6.89038313 9.64430662 3.95510284 6.83882120 9.62247449 8.76695050 6.88006836 8.25824841 6.39146824 6.80758492 6.85152922 8.76635290 6.87910615 11.00931909 6.36227055 6.87757537 8.22608334 3.88172022 9.28438494 8.10220011 5.36095319 8.80203617 5.56687441 4.82271525 9.48824397 4.67469075 6.08882167 9.44863740 7.60012891 4.63333896 9.21326493 4.64177976 5.11635654 9.35311684 8.75637062 3.70437504 11.09728913 6.54406710 4.97061857 11.57360400 7.51185121 3.89961748 11.83988504 -------------------------------------------------------------------------------------------------------- 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 4620 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4223775E+04 (-0.2538388E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14405.841275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741421 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403239.21012626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56631968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00069710 eigenvalues EBANDS = 2468.25035422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.77467442 eV energy without entropy = 4223.77397732 energy(sigma->0) = 4223.77444206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327976E+04 (-0.3926029E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14405.841275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741421 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403239.21012626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56631968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00421535 eigenvalues EBANDS = -1859.72098980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.20158204 eV energy without entropy = -104.19736670 energy(sigma->0) = -104.20017693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3229184E+03 (-0.3016677E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14405.841275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741421 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403239.21012626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56631968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01029658 eigenvalues EBANDS = -2182.65390968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.11999000 eV energy without entropy = -427.13028658 energy(sigma->0) = -427.12342220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.8460022E+01 (-0.8356434E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14405.841275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741421 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403239.21012626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56631968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01094013 eigenvalues EBANDS = -2191.11457527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.58001204 eV energy without entropy = -435.59095217 energy(sigma->0) = -435.58365875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.3038910E+00 (-0.3031063E+00) number of electron 674.0000009 magnetization 69.8709595 augmentation part 188.3310709 magnetization 53.6371669 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14405.841275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99070E+01 rms(broyden)= 0.99066E+01 rms(prec ) = 0.99840E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741421 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403239.21012626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56631968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01110014 eigenvalues EBANDS = -2191.41862633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.88390309 eV energy without entropy = -435.89500323 energy(sigma->0) = -435.88760314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4616599E+02 (-0.1116926E+02) number of electron 674.0000009 magnetization 67.2623313 augmentation part 199.4278609 magnetization 50.5904433 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.860946 electrons x Angstroem Tr[quadrupol] -14392.644257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021685 eV added-field ion interaction 9.806083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73374E+01 rms(broyden)= 0.73367E+01 rms(prec ) = 0.79095E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43667950 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402398.09639953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05738657 PAW double counting = 52037.28770328 -50329.24557363 entropy T*S EENTRO = 0.00749531 eigenvalues EBANDS = -2910.82329683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.71791356 eV energy without entropy = -389.72540887 energy(sigma->0) = -389.72041200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.4283242E+03 (-0.4515906E+02) number of electron 674.0000008 magnetization 65.7806977 augmentation part 181.1055676 magnetization 46.5904485 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.624644 electrons x Angstroem Tr[quadrupol] -14398.677201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.283876 eV added-field ion interaction -352.169092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15144E+02 rms(broyden)= 0.15143E+02 rms(prec ) = 0.20514E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5874 1.0357 0.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1000.19931361 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403199.23322116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.81771168 PAW double counting = 55752.21098739 -54075.42124890 entropy T*S EENTRO = 0.00173373 eigenvalues EBANDS = -2136.27551262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -818.04214452 eV energy without entropy = -818.04387825 energy(sigma->0) = -818.04272243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.3233125E+03 (-0.1131678E+02) number of electron 674.0000009 magnetization 62.8828091 augmentation part 195.6666741 magnetization 50.8739451 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.103195 electrons x Angstroem Tr[quadrupol] -14407.450377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.129407 eV added-field ion interaction 92.981464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91079E+01 rms(broyden)= 0.91076E+01 rms(prec ) = 0.10210E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6149 1.3689 0.3181 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.50433876 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402952.36773483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49514546 PAW double counting = 57642.51950351 -55989.84642691 entropy T*S EENTRO = -0.00779239 eigenvalues EBANDS = -2481.68475798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.72963261 eV energy without entropy = -494.72184021 energy(sigma->0) = -494.72703514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.7032986E+02 (-0.6565570E+01) number of electron 674.0000009 magnetization 60.0572079 augmentation part 199.6241308 magnetization 50.1167737 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.556854 electrons x Angstroem Tr[quadrupol] -14385.382743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009072 eV added-field ion interaction -19.634004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60588E+01 rms(broyden)= 0.60585E+01 rms(prec ) = 0.82726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 1.6902 0.6762 0.3639 0.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00920611 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402329.84622288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.03047495 PAW double counting = 60466.04570040 -58844.14211117 entropy T*S EENTRO = -0.00338096 eigenvalues EBANDS = -2895.15153202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.39977381 eV energy without entropy = -424.39639285 energy(sigma->0) = -424.39864683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.4419483E+02 (-0.3842282E+01) number of electron 674.0000009 magnetization 57.9757988 augmentation part 200.0999987 magnetization 43.0410677 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.189844 electrons x Angstroem Tr[quadrupol] -14413.481813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.140289 eV added-field ion interaction -103.345820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35492E+01 rms(broyden)= 0.35491E+01 rms(prec ) = 0.50890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 1.8160 0.6518 0.6518 0.3457 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1250.16617183 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403000.56527305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.17609622 PAW double counting = 61055.29346790 -59427.53047034 entropy T*S EENTRO = -0.00705165 eigenvalues EBANDS = -2106.39597696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.20494428 eV energy without entropy = -380.19789263 energy(sigma->0) = -380.20259373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.8637703E+01 (-0.2263315E+01) number of electron 674.0000009 magnetization 56.2855434 augmentation part 200.2347433 magnetization 40.3907984 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.482956 electrons x Angstroem Tr[quadrupol] -14425.871591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006824 eV added-field ion interaction -24.233217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46413E+01 rms(broyden)= 0.46407E+01 rms(prec ) = 0.60524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 2.1239 0.6713 0.4768 0.4768 0.1215 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.41224108 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403187.40148428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.28038994 PAW double counting = 61591.50657631 -59965.87793024 entropy T*S EENTRO = -0.01573507 eigenvalues EBANDS = -2005.40479685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.84264736 eV energy without entropy = -388.82691229 energy(sigma->0) = -388.83740234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9988 total energy-change (2. order) : 0.1309945E+02 (-0.6203630E+00) number of electron 674.0000009 magnetization 55.4620829 augmentation part 200.3843015 magnetization 39.5614108 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.107390 electrons x Angstroem Tr[quadrupol] -14420.466970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -5.068089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30409E+01 rms(broyden)= 0.30409E+01 rms(prec ) = 0.38864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6577 2.0184 0.5916 0.5916 0.5056 0.5056 0.1213 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58385534 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -403073.60639450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42507591 PAW double counting = 62290.50437693 -60673.20992754 entropy T*S EENTRO = 0.00296149 eigenvalues EBANDS = -2116.10123465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.74319525 eV energy without entropy = -375.74615674 energy(sigma->0) = -375.74418241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.2486745E+01 (-0.3563715E+00) number of electron 674.0000009 magnetization 54.5905441 augmentation part 201.1397554 magnetization 38.4327970 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.291480 electrons x Angstroem Tr[quadrupol] -14411.815264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002486 eV added-field ion interaction 11.146878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21716E+01 rms(broyden)= 0.21716E+01 rms(prec ) = 0.28174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6303 2.0548 0.6221 0.6221 0.5744 0.1214 0.3984 0.3984 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.79667403 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402862.97840222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83601172 PAW double counting = 61998.47193460 -60379.83403580 entropy T*S EENTRO = 0.00092935 eigenvalues EBANDS = -2340.20765380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.25645035 eV energy without entropy = -373.25737970 energy(sigma->0) = -373.25676013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) :-0.6099680E+00 (-0.1749250E+00) number of electron 674.0000009 magnetization 52.9456302 augmentation part 201.1521832 magnetization 37.2798019 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.430340 electrons x Angstroem Tr[quadrupol] -14406.701246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005418 eV added-field ion interaction 15.173255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13610E+01 rms(broyden)= 0.13610E+01 rms(prec ) = 0.15287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6340 2.1089 0.7678 0.7678 0.5683 0.4406 0.4406 0.1213 0.2693 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.82011907 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402765.99159978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.87567824 PAW double counting = 62070.60273086 -60452.75675980 entropy T*S EENTRO = -0.01718430 eigenvalues EBANDS = -2438.05749439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.86641833 eV energy without entropy = -373.84923403 energy(sigma->0) = -373.86069023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.4629837E+01 (-0.1239919E+00) number of electron 674.0000009 magnetization 51.0842418 augmentation part 201.1680719 magnetization 35.6628376 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.556569 electrons x Angstroem Tr[quadrupol] -14401.976203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009062 eV added-field ion interaction 16.302771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13537E+01 rms(broyden)= 0.13536E+01 rms(prec ) = 0.15313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 2.0565 0.7900 0.7900 0.6834 0.6834 0.4259 0.4259 0.1213 0.2524 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.94599002 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402690.33666579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10570645 PAW double counting = 62258.42591469 -60641.88066310 entropy T*S EENTRO = -0.00990078 eigenvalues EBANDS = -2514.40472812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.49625487 eV energy without entropy = -378.48635409 energy(sigma->0) = -378.49295461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.3662600E+01 (-0.1401281E+00) number of electron 674.0000009 magnetization 48.8553778 augmentation part 200.8056507 magnetization 33.3211106 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.440981 electrons x Angstroem Tr[quadrupol] -14403.101278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005689 eV added-field ion interaction 11.601316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11880E+01 rms(broyden)= 0.11880E+01 rms(prec ) = 0.13639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6740 1.9491 1.0890 1.0890 0.7453 0.7453 0.4145 0.4145 0.1213 0.3754 0.2751 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.24790871 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402738.43913921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.81944945 PAW double counting = 62230.09282646 -60611.24247790 entropy T*S EENTRO = -0.00694528 eigenvalues EBANDS = -2465.28856865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.15885466 eV energy without entropy = -382.15190939 energy(sigma->0) = -382.15653957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.4580632E+01 (-0.1853994E+00) number of electron 674.0000009 magnetization 46.1284738 augmentation part 200.3777997 magnetization 31.1003530 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.266803 electrons x Angstroem Tr[quadrupol] -14405.401303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002082 eV added-field ion interaction 6.223001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92216E+00 rms(broyden)= 0.92213E+00 rms(prec ) = 0.99975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6934 1.9712 1.3336 1.3336 0.7197 0.7197 0.6550 0.3824 0.3824 0.1213 0.2772 0.2347 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.87319986 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402812.54214953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.53598298 PAW double counting = 62154.81989440 -60533.43185738 entropy T*S EENTRO = -0.00460254 eigenvalues EBANDS = -2389.64804632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.73948677 eV energy without entropy = -386.73488423 energy(sigma->0) = -386.73795259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.3983996E+01 (-0.1141673E+00) number of electron 674.0000009 magnetization 43.8298793 augmentation part 200.2837709 magnetization 29.2644391 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.234382 electrons x Angstroem Tr[quadrupol] -14405.300894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001607 eV added-field ion interaction 11.061226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74560E+00 rms(broyden)= 0.74559E+00 rms(prec ) = 0.88038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 2.0366 1.8191 1.1235 0.7222 0.7222 0.7079 0.4201 0.4201 0.4281 0.1213 0.2563 0.2563 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.71190009 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402825.15439110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.83765562 PAW double counting = 62152.81480138 -60531.15087920 entropy T*S EENTRO = -0.00741909 eigenvalues EBANDS = -2383.43324176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.72348229 eV energy without entropy = -390.71606321 energy(sigma->0) = -390.72100927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.3319504E+01 (-0.8486788E-01) number of electron 674.0000009 magnetization 41.0319177 augmentation part 200.3446292 magnetization 27.2989676 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.261721 electrons x Angstroem Tr[quadrupol] -14404.344251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002004 eV added-field ion interaction 14.694094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87886E+00 rms(broyden)= 0.87885E+00 rms(prec ) = 0.11018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7339 2.1732 2.1732 0.9248 0.9248 0.7665 0.7665 0.6021 0.4089 0.4089 0.1213 0.3120 0.2700 0.2328 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.34437116 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402804.70297810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.70084553 PAW double counting = 62125.65588100 -60504.32367501 entropy T*S EENTRO = -0.01484331 eigenvalues EBANDS = -2408.36067885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.04298582 eV energy without entropy = -394.02814251 energy(sigma->0) = -394.03803805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11445 total energy-change (2. order) :-0.3417599E+01 (-0.1129143E+00) number of electron 674.0000009 magnetization 39.2359833 augmentation part 200.3902305 magnetization 26.6765545 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.290895 electrons x Angstroem Tr[quadrupol] -14404.031397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002476 eV added-field ion interaction 16.332050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83089E+00 rms(broyden)= 0.83089E+00 rms(prec ) = 0.10196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7295 2.2447 2.2447 0.9849 0.9849 0.7817 0.7817 0.5286 0.5286 0.3871 0.3871 0.1213 0.2891 0.2543 0.2352 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.98185589 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402794.53908979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.34612393 PAW double counting = 62006.45094264 -60384.57663343 entropy T*S EENTRO = -0.01614587 eigenvalues EBANDS = -2421.76572975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.46058461 eV energy without entropy = -397.44443874 energy(sigma->0) = -397.45520266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10911 total energy-change (2. order) :-0.1744853E+01 (-0.4571120E-01) number of electron 674.0000009 magnetization 36.2745559 augmentation part 200.3953647 magnetization 24.4659260 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.309001 electrons x Angstroem Tr[quadrupol] -14404.163798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002793 eV added-field ion interaction 17.348599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76015E+00 rms(broyden)= 0.76015E+00 rms(prec ) = 0.91243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7517 2.3446 2.3446 1.2117 1.2117 0.7315 0.7315 0.6536 0.6536 0.3957 0.3957 0.1213 0.3165 0.2560 0.2560 0.1890 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.99808719 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402794.77206868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.10935163 PAW double counting = 61946.29018385 -60324.14756971 entropy T*S EENTRO = -0.02063919 eigenvalues EBANDS = -2423.32087439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.20543753 eV energy without entropy = -399.18479835 energy(sigma->0) = -399.19855780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.2474795E+01 (-0.7853315E-01) number of electron 674.0000009 magnetization 32.0898327 augmentation part 200.3612366 magnetization 21.3835380 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.308545 electrons x Angstroem Tr[quadrupol] -14404.510220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002785 eV added-field ion interaction 17.322967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70951E+00 rms(broyden)= 0.70951E+00 rms(prec ) = 0.84302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 3.5662 2.2069 1.4603 1.4603 0.7289 0.7289 0.6964 0.6964 0.5866 0.4001 0.4001 0.1213 0.3068 0.2655 0.2362 0.1892 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97246390 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402801.08499269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.32730117 PAW double counting = 61892.08246260 -60269.83733789 entropy T*S EENTRO = -0.01729936 eigenvalues EBANDS = -2417.78092155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.68023205 eV energy without entropy = -401.66293269 energy(sigma->0) = -401.67446560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12293 total energy-change (2. order) :-0.3041138E+01 (-0.1098451E+00) number of electron 674.0000009 magnetization 29.0945889 augmentation part 200.2231367 magnetization 20.1830146 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.197740 electrons x Angstroem Tr[quadrupol] -14405.888920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001144 eV added-field ion interaction 11.101910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69724E+00 rms(broyden)= 0.69723E+00 rms(prec ) = 0.81036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8602 4.1241 2.3672 1.5387 1.5387 0.7378 0.7378 0.7013 0.7013 0.6499 0.3965 0.3965 0.1213 0.3270 0.2654 0.2591 0.2382 0.1893 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.75304795 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402830.81417330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.09392393 PAW double counting = 61821.68690634 -60199.13359312 entropy T*S EENTRO = -0.02407969 eigenvalues EBANDS = -2382.94149403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.72137014 eV energy without entropy = -404.69729046 energy(sigma->0) = -404.71334358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11650 total energy-change (2. order) :-0.1865363E+01 (-0.5063074E-01) number of electron 674.0000009 magnetization 27.6392909 augmentation part 200.1228363 magnetization 19.9512248 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.057047 electrons x Angstroem Tr[quadrupol] -14407.536505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 2.692223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56476E+00 rms(broyden)= 0.56476E+00 rms(prec ) = 0.62874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 4.2503 2.3863 1.5615 1.5615 0.7400 0.7400 0.7032 0.7032 0.6273 0.3955 0.3955 0.1213 0.3223 0.2651 0.2352 0.2352 0.2341 0.1892 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.34440880 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402861.23991512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62489567 PAW double counting = 61737.48524752 -60114.34440824 entropy T*S EENTRO = -0.02452351 eigenvalues EBANDS = -2345.09053017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.58673330 eV energy without entropy = -406.56220979 energy(sigma->0) = -406.57855879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.1243219E+01 (-0.1286189E-01) number of electron 674.0000009 magnetization 25.9799467 augmentation part 200.0873343 magnetization 18.9345317 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.014392 electrons x Angstroem Tr[quadrupol] -14408.325873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.636275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51998E+00 rms(broyden)= 0.51998E+00 rms(prec ) = 0.56586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 4.3361 2.3851 1.5812 1.5812 0.7408 0.7408 0.6995 0.6995 0.6022 0.3978 0.3978 0.3224 0.3224 0.1213 0.3152 0.2648 0.2351 0.2141 0.1889 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01599993 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402873.75797068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54420503 PAW double counting = 61704.64528953 -60081.34117318 entropy T*S EENTRO = -0.02609024 eigenvalues EBANDS = -2329.56830488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.82995273 eV energy without entropy = -407.80386249 energy(sigma->0) = -407.82125598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.1085933E+01 (-0.1224842E-01) number of electron 674.0000009 magnetization 25.6312624 augmentation part 200.0655372 magnetization 19.3966113 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.084226 electrons x Angstroem Tr[quadrupol] -14408.993641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -6.990430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51197E+00 rms(broyden)= 0.51197E+00 rms(prec ) = 0.54918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8019 4.3143 2.3697 1.5577 1.5577 0.7429 0.7429 0.4708 0.6984 0.6984 0.6096 0.3998 0.3998 0.3850 0.3850 0.1213 0.3107 0.2651 0.2360 0.2020 0.1890 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.66164347 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402884.96272387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60471936 PAW double counting = 61680.18049966 -60056.84452797 entropy T*S EENTRO = -0.02754706 eigenvalues EBANDS = -2312.18604135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91588600 eV energy without entropy = -408.88833894 energy(sigma->0) = -408.90670365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10669 total energy-change (2. order) :-0.2089557E+00 (-0.1223749E-02) number of electron 674.0000009 magnetization 28.1080836 augmentation part 200.0629898 magnetization 22.0571311 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.084521 electrons x Angstroem Tr[quadrupol] -14409.165556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -8.528052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50862E+00 rms(broyden)= 0.50862E+00 rms(prec ) = 0.54263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8781 4.5171 2.2683 2.2088 1.4886 1.4886 0.7494 0.7494 0.7603 0.7603 0.6598 0.6598 0.3997 0.3997 0.4536 0.1213 0.3117 0.2651 0.2651 0.2367 0.1892 0.1957 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12402000 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402886.77785614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.41319372 PAW double counting = 61676.14906614 -60052.81652270 entropy T*S EENTRO = -0.02729930 eigenvalues EBANDS = -2308.84753514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12484165 eV energy without entropy = -409.09754236 energy(sigma->0) = -409.11574189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12511 total energy-change (2. order) : 0.9291346E+00 (-0.1206128E-01) number of electron 674.0000009 magnetization 31.0357629 augmentation part 200.1195904 magnetization 23.4345999 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.013157 electrons x Angstroem Tr[quadrupol] -14408.447698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.934944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43712E+00 rms(broyden)= 0.43712E+00 rms(prec ) = 0.44760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 4.8726 4.1074 2.0210 1.4558 1.4558 0.7466 0.7466 0.8989 0.8989 0.7790 0.7790 0.5374 0.3979 0.3979 0.1213 0.3444 0.2938 0.2681 0.2519 0.2363 0.1893 0.1959 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58722067 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402874.36880650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.24480792 PAW double counting = 61717.29119025 -60094.22053886 entropy T*S EENTRO = -0.02373569 eigenvalues EBANDS = -2330.36393659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19570704 eV energy without entropy = -408.17197134 energy(sigma->0) = -408.18779514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14082 total energy-change (2. order) :-0.3415633E+00 (-0.1517624E-01) number of electron 674.0000009 magnetization 33.6088033 augmentation part 200.1434953 magnetization 24.4166901 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.094169 electrons x Angstroem Tr[quadrupol] -14408.030629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction 5.287049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44473E+00 rms(broyden)= 0.44472E+00 rms(prec ) = 0.46105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 5.0924 4.8263 2.0665 1.4465 1.4465 0.9864 0.9864 0.7452 0.7452 0.7490 0.7490 0.5311 0.3972 0.3972 0.1213 0.3447 0.2832 0.2832 0.2506 0.2506 0.2360 0.1892 0.1959 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93907111 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402871.98999470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18986212 PAW double counting = 61777.91513709 -60155.28530455 entropy T*S EENTRO = -0.01159861 eigenvalues EBANDS = -2336.95253457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.53727034 eV energy without entropy = -408.52567173 energy(sigma->0) = -408.53340414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12511 total energy-change (2. order) :-0.2221186E+00 (-0.7200279E-02) number of electron 674.0000009 magnetization 33.4279953 augmentation part 200.1397487 magnetization 23.3739237 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.124463 electrons x Angstroem Tr[quadrupol] -14407.621426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction 6.245153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51167E+00 rms(broyden)= 0.51166E+00 rms(prec ) = 0.54678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 4.9763 4.0007 2.0331 1.4624 1.4624 0.9431 0.9431 0.7456 0.7456 0.7690 0.7690 0.3314 0.5418 0.3974 0.3974 0.1213 0.3511 0.2914 0.2914 0.2549 0.2549 0.2362 0.1892 0.1959 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.89698099 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402867.08829065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31684256 PAW double counting = 61781.90868509 -60159.19839512 entropy T*S EENTRO = -0.00818991 eigenvalues EBANDS = -2343.24511371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75938898 eV energy without entropy = -408.75119907 energy(sigma->0) = -408.75665901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) :-0.2647511E+00 (-0.3434497E-03) number of electron 674.0000009 magnetization 23.2529119 augmentation part 200.1385301 magnetization 13.2499703 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.117699 electrons x Angstroem Tr[quadrupol] -14407.660420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 5.554614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50696E+00 rms(broyden)= 0.50696E+00 rms(prec ) = 0.54137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9377 6.3101 1.9393 1.9393 2.0996 1.5472 1.5472 1.0156 1.0156 0.7444 0.7444 0.7001 0.7001 0.5173 0.3971 0.3971 0.4237 0.1213 0.3380 0.3168 0.2692 0.2692 0.2383 0.2350 0.1893 0.1959 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20648983 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402868.05189077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04216437 PAW double counting = 61780.91787940 -60158.20001980 entropy T*S EENTRO = -0.00834064 eigenvalues EBANDS = -2341.58851424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02414009 eV energy without entropy = -409.01579944 energy(sigma->0) = -409.02135987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17277 total energy-change (2. order) :-0.2139976E+01 (-0.1000618E+00) number of electron 674.0000009 magnetization 22.9290202 augmentation part 199.6258683 magnetization 16.0380630 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.288256 electrons x Angstroem Tr[quadrupol] -14412.397625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002431 eV added-field ion interaction -10.163572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74588E+00 rms(broyden)= 0.74487E+00 rms(prec ) = 0.80963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 6.3320 1.9640 1.9640 2.1066 1.5557 1.5557 1.0077 1.0077 0.7445 0.7445 0.6993 0.6993 0.5210 0.3971 0.3971 0.4212 0.1213 0.3398 0.3172 0.2697 0.2697 0.2388 0.2352 0.1893 0.1959 0.1702 0.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.48627851 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402935.77362741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04876910 PAW double counting = 61677.40597892 -60054.06584771 entropy T*S EENTRO = -0.02700319 eigenvalues EBANDS = -2258.89675561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16411563 eV energy without entropy = -411.13711244 energy(sigma->0) = -411.15511457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) : 0.3986912E+00 (-0.2333371E-02) number of electron 674.0000009 magnetization 16.0229188 augmentation part 199.6913262 magnetization 9.3836725 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.266272 electrons x Angstroem Tr[quadrupol] -14411.907940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002074 eV added-field ion interaction -19.716326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68682E+00 rms(broyden)= 0.68681E+00 rms(prec ) = 0.74491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 8.1373 2.4719 2.4719 2.0695 1.5340 1.5340 1.0941 1.0941 0.7436 0.7436 0.6527 0.6527 0.5543 0.5543 0.3984 0.3984 0.1213 0.3336 0.3336 0.2659 0.2659 0.2333 0.2333 0.2351 0.2351 0.1893 0.1959 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.93388150 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402933.73085365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41251181 PAW double counting = 61673.48667366 -60050.15116718 entropy T*S EENTRO = -0.03141368 eigenvalues EBANDS = -2251.34314862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76542440 eV energy without entropy = -410.73401072 energy(sigma->0) = -410.75495317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16656 total energy-change (2. order) :-0.1513009E+01 (-0.6125837E-01) number of electron 674.0000009 magnetization 6.7161468 augmentation part 199.2683242 magnetization 3.8755668 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.574339 electrons x Angstroem Tr[quadrupol] -14415.427050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009650 eV added-field ion interaction -27.104930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92276E+00 rms(broyden)= 0.92226E+00 rms(prec ) = 0.10436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0498 10.1094 2.4626 2.4626 2.0411 1.6700 1.6700 1.0909 1.0909 0.7445 0.7445 0.6822 0.6822 0.5905 0.5905 0.3979 0.3979 0.1213 0.3477 0.3477 0.2833 0.2833 0.2528 0.2371 0.2354 0.2354 0.1892 0.1959 0.1703 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.53770096 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402978.72664051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61286447 PAW double counting = 61611.33048158 -59987.69348688 entropy T*S EENTRO = -0.01009664 eigenvalues EBANDS = -2199.98734810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27843335 eV energy without entropy = -412.26833671 energy(sigma->0) = -412.27506780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16892 total energy-change (2. order) :-0.3558041E+00 (-0.3951567E-01) number of electron 674.0000009 magnetization 3.7132229 augmentation part 199.6570782 magnetization 2.0569428 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.780759 electrons x Angstroem Tr[quadrupol] -14417.444158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017833 eV added-field ion interaction -53.152897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56922E+00 rms(broyden)= 0.56868E+00 rms(prec ) = 0.63337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 12.1625 2.4915 2.4915 2.0257 1.6789 1.6789 0.9565 0.9565 0.7471 0.7471 0.7970 0.7970 0.6624 0.6624 0.3965 0.3965 0.4010 0.4010 0.3542 0.1213 0.2964 0.2616 0.2616 0.2363 0.2245 0.1893 0.1958 0.1703 0.1501 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.48155093 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402990.34782621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15665306 PAW double counting = 61536.87391691 -59913.18244572 entropy T*S EENTRO = 0.02017968 eigenvalues EBANDS = -2162.29435784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63423743 eV energy without entropy = -412.65441711 energy(sigma->0) = -412.64096399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15064 total energy-change (2. order) :-0.7437434E+00 (-0.8573747E-02) number of electron 674.0000009 magnetization 3.8123788 augmentation part 199.6850564 magnetization 2.5817781 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.778603 electrons x Angstroem Tr[quadrupol] -14417.483670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017735 eV added-field ion interaction -62.298341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54466E+00 rms(broyden)= 0.54463E+00 rms(prec ) = 0.61505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 13.2675 2.4964 2.4964 1.9720 1.7918 1.7918 1.0115 1.0115 0.9183 0.9183 0.7460 0.7460 0.6338 0.6338 0.6011 0.6011 0.3977 0.3977 0.1213 0.3463 0.3277 0.2848 0.2755 0.2581 0.2369 0.2257 0.1957 0.1892 0.1702 0.1848 0.1370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.33620560 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402984.24039081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37824194 PAW double counting = 61532.55262127 -59909.02215284 entropy T*S EENTRO = 0.01462564 eigenvalues EBANDS = -2159.05522337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37798080 eV energy without entropy = -413.39260645 energy(sigma->0) = -413.38285602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14216 total energy-change (2. order) :-0.3585409E+00 (-0.4700256E-02) number of electron 674.0000009 magnetization 4.8294322 augmentation part 199.6981463 magnetization 3.6316476 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.725121 electrons x Angstroem Tr[quadrupol] -14416.582468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015382 eV added-field ion interaction -62.346079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49181E+00 rms(broyden)= 0.49181E+00 rms(prec ) = 0.55750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1812 14.5188 2.6149 2.6149 1.9656 1.9656 1.8203 1.2266 1.2266 0.8900 0.8900 0.7453 0.7453 0.6753 0.6753 0.5944 0.5944 0.3976 0.3976 0.1213 0.3322 0.3322 0.3030 0.3030 0.2625 0.2579 0.2363 0.2165 0.1956 0.1893 0.1703 0.1818 0.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.29082067 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402963.50590622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83096001 PAW double counting = 61550.29435755 -59927.09724453 entropy T*S EENTRO = 0.01521550 eigenvalues EBANDS = -2179.22281648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73652173 eV energy without entropy = -413.75173723 energy(sigma->0) = -413.74159356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15280 total energy-change (2. order) :-0.7871712E+00 (-0.7754348E-02) number of electron 674.0000009 magnetization 4.7045543 augmentation part 200.1140702 magnetization 4.1796417 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.611390 electrons x Angstroem Tr[quadrupol] -14415.133864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010935 eV added-field ion interaction -52.567386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37367E+00 rms(broyden)= 0.37179E+00 rms(prec ) = 0.38898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 16.2339 2.6465 2.6465 2.0619 2.0619 1.7559 1.2720 1.2720 0.8912 0.8912 0.7452 0.7452 0.7182 0.7182 0.5759 0.5759 0.3976 0.3976 0.3726 0.3632 0.3632 0.1213 0.2908 0.2688 0.2576 0.2368 0.2293 0.1893 0.1959 0.2053 0.1700 0.1644 0.1401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.07396023 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402921.14942608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75129573 PAW double counting = 61586.83937488 -59964.26693614 entropy T*S EENTRO = 0.00354731 eigenvalues EBANDS = -2230.43360061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52369292 eV energy without entropy = -414.52724023 energy(sigma->0) = -414.52487535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14013 total energy-change (2. order) :-0.5411392E+00 (-0.3732699E-02) number of electron 674.0000009 magnetization 4.1812400 augmentation part 200.1305546 magnetization 3.6153541 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.620768 electrons x Angstroem Tr[quadrupol] -14415.938057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011273 eV added-field ion interaction -33.000294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33192E+00 rms(broyden)= 0.33183E+00 rms(prec ) = 0.34704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 17.3420 2.5936 2.5936 2.1259 2.1259 1.7232 1.3111 1.3111 0.9531 0.9531 0.7448 0.7448 0.7292 0.7292 0.5686 0.5686 0.3973 0.3973 0.4045 0.4045 0.3678 0.1213 0.2938 0.2768 0.2768 0.2600 0.2390 0.2334 0.1959 0.1892 0.1704 0.1795 0.1795 0.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.64071401 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402908.12601133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16948264 PAW double counting = 61602.43583746 -59980.09038484 entropy T*S EENTRO = 0.00300777 eigenvalues EBANDS = -2262.75556956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06483208 eV energy without entropy = -415.06783985 energy(sigma->0) = -415.06583467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12725 total energy-change (2. order) :-0.1243216E+00 (-0.2134847E-02) number of electron 674.0000009 magnetization 3.7268529 augmentation part 200.1313620 magnetization 3.2501391 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.576962 electrons x Angstroem Tr[quadrupol] -14415.801046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009739 eV added-field ion interaction -37.557276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31851E+00 rms(broyden)= 0.31851E+00 rms(prec ) = 0.36062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 18.7575 2.5153 2.5153 2.3326 2.3326 1.6010 1.3328 1.3328 1.0413 1.0413 0.7454 0.7454 0.7637 0.7637 0.5821 0.5821 0.5228 0.5228 0.3975 0.3975 0.3438 0.3438 0.1213 0.2864 0.2864 0.2621 0.2560 0.2362 0.2188 0.1955 0.1893 0.1887 0.1701 0.1595 0.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.08526669 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402905.30097998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00834619 PAW double counting = 61612.46640735 -59990.20554240 entropy T*S EENTRO = 0.00346586 eigenvalues EBANDS = -2260.90420914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18915366 eV energy without entropy = -415.19261952 energy(sigma->0) = -415.19030894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12608 total energy-change (2. order) :-0.8795826E-01 (-0.2130117E-02) number of electron 674.0000009 magnetization 3.3024458 augmentation part 200.1372082 magnetization 2.8805442 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.540891 electrons x Angstroem Tr[quadrupol] -14415.395456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008559 eV added-field ion interaction -38.436835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28739E+00 rms(broyden)= 0.28738E+00 rms(prec ) = 0.33575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 19.8349 2.4927 2.4927 2.3560 2.3560 1.6047 1.3307 1.3307 1.0854 1.0854 0.7458 0.7458 0.8268 0.8268 0.5981 0.5981 0.5866 0.5866 0.3976 0.3976 0.3584 0.3376 0.3376 0.1213 0.2934 0.2713 0.2631 0.2373 0.2406 0.2197 0.1957 0.1893 0.1846 0.1701 0.1615 0.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.20688773 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402891.55422253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82676795 PAW double counting = 61627.34233860 -60005.28487887 entropy T*S EENTRO = 0.00284588 eigenvalues EBANDS = -2273.47494243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27711191 eV energy without entropy = -415.27995779 energy(sigma->0) = -415.27806054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12001 total energy-change (2. order) :-0.1177525E+00 (-0.1648768E-02) number of electron 674.0000009 magnetization 2.5882650 augmentation part 200.1512261 magnetization 2.2233784 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.536977 electrons x Angstroem Tr[quadrupol] -14415.044163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008435 eV added-field ion interaction -36.556627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23198E+00 rms(broyden)= 0.23198E+00 rms(prec ) = 0.26208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 20.5341 2.4615 2.4615 2.3234 2.3234 1.8240 1.2992 1.2992 1.0876 1.0876 0.8936 0.8936 0.7459 0.7459 0.6590 0.6590 0.5875 0.5875 0.3975 0.3975 0.3981 0.3679 0.3679 0.1213 0.2968 0.2968 0.2740 0.2626 0.2436 0.2360 0.2157 0.1956 0.1893 0.1868 0.1701 0.1602 0.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.08721915 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402876.06417191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58926632 PAW double counting = 61624.96746491 -60003.03077709 entropy T*S EENTRO = 0.00237751 eigenvalues EBANDS = -2290.60433508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39486442 eV energy without entropy = -415.39724193 energy(sigma->0) = -415.39565693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.1942932E+00 (-0.1094695E-02) number of electron 674.0000009 magnetization 2.2751571 augmentation part 200.1664857 magnetization 2.0325645 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.528823 electrons x Angstroem Tr[quadrupol] -14414.697342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008181 eV added-field ion interaction -36.001494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20752E+00 rms(broyden)= 0.20752E+00 rms(prec ) = 0.23760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 20.7112 2.4500 2.4500 2.3633 2.3633 1.9123 1.2893 1.2893 1.0494 1.0494 0.9888 0.9888 0.7455 0.7455 0.6857 0.6857 0.5851 0.5851 0.3975 0.3975 0.4101 0.4101 0.3657 0.1213 0.3159 0.2903 0.2903 0.2641 0.2513 0.2362 0.2197 0.2197 0.1957 0.1893 0.1839 0.1701 0.1609 0.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.64260650 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402863.01480907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32381634 PAW double counting = 61611.39076838 -59989.43410681 entropy T*S EENTRO = 0.00151281 eigenvalues EBANDS = -2304.15703754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58915762 eV energy without entropy = -415.59067044 energy(sigma->0) = -415.58966189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.9167404E-01 (-0.6423692E-03) number of electron 674.0000009 magnetization 1.9179724 augmentation part 200.1719638 magnetization 1.7206835 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.509702 electrons x Angstroem Tr[quadrupol] -14414.313344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007600 eV added-field ion interaction -34.699779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18297E+00 rms(broyden)= 0.18297E+00 rms(prec ) = 0.21383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 20.8534 2.4321 2.4321 2.5321 2.5321 1.8749 1.3640 1.3640 1.1532 1.1532 0.9908 0.9908 0.7450 0.7450 0.7194 0.7194 0.5748 0.5748 0.5219 0.5219 0.3976 0.3976 0.3398 0.3398 0.1213 0.3206 0.2963 0.2696 0.2612 0.2366 0.2402 0.2190 0.1957 0.1893 0.1398 0.1844 0.1602 0.1701 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.94490247 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402851.59645251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17338843 PAW double counting = 61607.21235270 -59985.26343390 entropy T*S EENTRO = 0.00147661 eigenvalues EBANDS = -2316.81115723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68083166 eV energy without entropy = -415.68230827 energy(sigma->0) = -415.68132386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12146 total energy-change (2. order) :-0.1381635E+00 (-0.1356382E-02) number of electron 674.0000009 magnetization 1.3362307 augmentation part 200.1777193 magnetization 1.1784222 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.469581 electrons x Angstroem Tr[quadrupol] -14413.539931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006451 eV added-field ion interaction -31.968371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13538E+00 rms(broyden)= 0.13538E+00 rms(prec ) = 0.15958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 21.3087 2.7437 2.7437 2.4238 2.4238 1.7392 1.5906 1.5906 1.2043 1.2043 1.0165 1.0165 0.7452 0.7452 0.7619 0.7619 0.5908 0.5908 0.5820 0.5820 0.3976 0.3976 0.3797 0.3541 0.3541 0.1213 0.2955 0.2955 0.2712 0.2610 0.2416 0.2362 0.2175 0.1956 0.1893 0.1861 0.1398 0.1701 0.1606 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.67745928 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402830.20047648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93328063 PAW double counting = 61610.84131205 -59988.98508855 entropy T*S EENTRO = 0.00093667 eigenvalues EBANDS = -2340.74451049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81899514 eV energy without entropy = -415.81993180 energy(sigma->0) = -415.81930736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13222 total energy-change (2. order) :-0.2725918E+00 (-0.2371367E-02) number of electron 674.0000009 magnetization 0.4042875 augmentation part 200.1949638 magnetization 0.3141440 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.411042 electrons x Angstroem Tr[quadrupol] -14412.403261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004943 eV added-field ion interaction -25.530327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74674E-01 rms(broyden)= 0.74671E-01 rms(prec ) = 0.84916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 22.2365 2.8330 2.8330 2.4547 2.4547 1.9243 1.7508 1.7508 1.1752 1.1752 1.0365 1.0365 0.7454 0.7454 0.8142 0.8142 0.6198 0.6198 0.6037 0.6037 0.4777 0.3975 0.3975 0.3558 0.3558 0.1213 0.3262 0.2932 0.2932 0.2698 0.2608 0.2363 0.2410 0.2177 0.1956 0.1893 0.1859 0.1398 0.1701 0.1605 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.11701166 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402795.67531835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48650976 PAW double counting = 61619.55525767 -59997.91007855 entropy T*S EENTRO = 0.00014801 eigenvalues EBANDS = -2381.32320885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09158689 eV energy without entropy = -416.09173490 energy(sigma->0) = -416.09163623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12559 total energy-change (2. order) :-0.2176914E+00 (-0.1425747E-02) number of electron 674.0000009 magnetization -0.1740963 augmentation part 200.2237762 magnetization -0.1102685 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.367555 electrons x Angstroem Tr[quadrupol] -14411.442912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003952 eV added-field ion interaction -21.732691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60429E-01 rms(broyden)= 0.60426E-01 rms(prec ) = 0.65570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 22.8624 2.9665 2.9665 2.4798 2.4798 1.9903 1.8507 1.8507 1.1790 1.1790 1.0368 1.0368 0.7454 0.7454 0.7843 0.7718 0.7718 0.6323 0.6323 0.5943 0.5168 0.3975 0.3975 0.4059 0.3542 0.3542 0.1213 0.3118 0.2925 0.2787 0.2668 0.2605 0.2362 0.2408 0.2178 0.1956 0.1893 0.1860 0.1398 0.1701 0.1605 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.91563816 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402767.27632157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11924362 PAW double counting = 61619.92920047 -59998.44835930 entropy T*S EENTRO = 0.00004727 eigenvalues EBANDS = -2413.20681868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30927825 eV energy without entropy = -416.30932552 energy(sigma->0) = -416.30929401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.7566551E-01 (-0.3391602E-03) number of electron 674.0000009 magnetization -0.4595356 augmentation part 200.2368453 magnetization -0.2979064 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.349822 electrons x Angstroem Tr[quadrupol] -14411.006768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003580 eV added-field ion interaction -19.640457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64849E-01 rms(broyden)= 0.64849E-01 rms(prec ) = 0.69140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 23.2250 3.5810 3.5810 2.4852 2.4852 2.0790 2.0790 1.6452 1.1938 1.1938 1.2032 1.0302 1.0302 0.7453 0.7453 0.7299 0.7299 0.6577 0.6577 0.5782 0.5487 0.5487 0.3975 0.3975 0.3680 0.3505 0.3505 0.1213 0.2985 0.2985 0.2699 0.2620 0.2541 0.2406 0.2362 0.2178 0.1956 0.1893 0.1859 0.1398 0.1701 0.1605 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00824486 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402754.86938739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97695388 PAW double counting = 61620.89709526 -59999.48531519 entropy T*S EENTRO = 0.00044208 eigenvalues EBANDS = -2427.57106903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38494376 eV energy without entropy = -416.38538584 energy(sigma->0) = -416.38509112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11680 total energy-change (2. order) :-0.1166166E+00 (-0.6446787E-03) number of electron 674.0000009 magnetization -0.4251485 augmentation part 200.2392263 magnetization -0.2374007 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.309586 electrons x Angstroem Tr[quadrupol] -14410.091976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002804 eV added-field ion interaction -15.534059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70773E-01 rms(broyden)= 0.70772E-01 rms(prec ) = 0.74163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 23.5042 5.6336 3.0395 2.4752 2.4752 2.2534 2.2534 1.4530 1.4530 1.2111 1.2111 1.0302 1.0302 0.7453 0.7453 0.7887 0.7887 0.6470 0.6470 0.5817 0.5817 0.5881 0.3975 0.3975 0.4267 0.3521 0.3521 0.3375 0.1213 0.2954 0.2954 0.2704 0.2623 0.2487 0.2404 0.2361 0.2178 0.1956 0.1893 0.1859 0.1398 0.1701 0.1605 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.11541809 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402734.94354325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78599153 PAW double counting = 61632.53989325 -60011.22804146 entropy T*S EENTRO = 0.00029038 eigenvalues EBANDS = -2451.42966070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50156041 eV energy without entropy = -416.50185079 energy(sigma->0) = -416.50165720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.1002611E+00 (-0.5364627E-03) number of electron 674.0000009 magnetization -0.5159531 augmentation part 200.2333350 magnetization -0.3635015 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.274948 electrons x Angstroem Tr[quadrupol] -14409.349193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002212 eV added-field ion interaction -10.514665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68654E-01 rms(broyden)= 0.68654E-01 rms(prec ) = 0.71627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 23.7022 4.3527 2.8125 2.2869 2.2869 2.0896 2.0896 1.0593 1.0593 0.9705 0.9705 0.9943 0.8777 0.8777 0.6973 0.6973 0.5884 0.5308 0.4579 0.4579 0.1104 0.3668 0.3668 0.3428 0.3112 0.3112 0.1728 0.1728 0.1688 0.1670 0.2002 0.2002 0.1883 0.1931 0.2878 0.2878 0.2645 0.2460 0.2402 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.13540528 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402719.00980034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63655403 PAW double counting = 61642.24555166 -60020.99274631 entropy T*S EENTRO = -0.00014178 eigenvalues EBANDS = -2472.27473584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60182154 eV energy without entropy = -416.60167976 energy(sigma->0) = -416.60177428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12027 total energy-change (2. order) : 0.3889448E-02 (-0.8323790E-03) number of electron 674.0000009 magnetization -0.0587583 augmentation part 200.2249291 magnetization 0.1261811 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.338626 electrons x Angstroem Tr[quadrupol] -14410.128466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003355 eV added-field ion interaction -12.949858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48586E-01 rms(broyden)= 0.48584E-01 rms(prec ) = 0.52344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 23.2989 5.6224 2.9320 2.2879 2.2879 1.9582 1.9582 1.0574 1.0574 1.2005 0.9782 0.9782 0.9636 0.9636 0.7047 0.7047 0.6008 0.6008 0.4552 0.4552 0.4544 0.1136 0.3693 0.3693 0.3208 0.3208 0.1741 0.1741 0.1670 0.1689 0.1992 0.1992 0.1883 0.1930 0.2991 0.2892 0.2715 0.2715 0.2452 0.2389 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.69906929 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402739.61449362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73007024 PAW double counting = 61625.72552234 -60004.29836149 entropy T*S EENTRO = 0.00038045 eigenvalues EBANDS = -2449.49821106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59793209 eV energy without entropy = -416.59831254 energy(sigma->0) = -416.59805891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.3813074E-01 (-0.3742639E-03) number of electron 674.0000009 magnetization 0.2810755 augmentation part 200.2091172 magnetization 0.3512301 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.332041 electrons x Angstroem Tr[quadrupol] -14409.894666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003225 eV added-field ion interaction -9.726009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36391E-01 rms(broyden)= 0.36390E-01 rms(prec ) = 0.39569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 23.0114 6.5767 3.0435 2.3094 2.3094 1.9633 1.9633 1.5551 1.0592 1.0592 1.0702 1.0702 0.8999 0.8999 0.7054 0.7054 0.6430 0.6430 0.5130 0.4607 0.4607 0.3845 0.3845 0.1183 0.3277 0.3277 0.1753 0.1753 0.1685 0.1670 0.2010 0.2010 0.1882 0.1930 0.2981 0.2981 0.2857 0.2676 0.2676 0.2406 0.2380 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.92304676 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402736.51121749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69167032 PAW double counting = 61628.74743288 -60007.29037034 entropy T*S EENTRO = -0.00029991 eigenvalues EBANDS = -2455.85441681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63606284 eV energy without entropy = -416.63576292 energy(sigma->0) = -416.63596287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.3310095E-01 (-0.3409340E-03) number of electron 674.0000009 magnetization 0.0827730 augmentation part 200.1940121 magnetization 0.0635204 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.338877 electrons x Angstroem Tr[quadrupol] -14409.740267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003360 eV added-field ion interaction -8.915164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32341E-01 rms(broyden)= 0.32339E-01 rms(prec ) = 0.35019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 23.3229 7.2387 3.0568 2.2752 2.2752 2.0857 2.0857 1.7797 1.0522 1.0522 1.1694 1.1694 0.8756 0.8756 0.6877 0.6877 0.6862 0.6862 0.5324 0.4754 0.4754 0.4294 0.1144 0.3897 0.3356 0.3356 0.1802 0.1802 0.1670 0.1686 0.2038 0.2038 0.1935 0.1885 0.3104 0.3104 0.2943 0.2742 0.2742 0.2781 0.2403 0.2386 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.73375811 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402737.15580546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66974537 PAW double counting = 61630.31762184 -60008.82618859 entropy T*S EENTRO = -0.00067558 eigenvalues EBANDS = -2456.06571124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66916379 eV energy without entropy = -416.66848821 energy(sigma->0) = -416.66893860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.5086259E-01 (-0.1299671E-03) number of electron 674.0000009 magnetization -0.0807700 augmentation part 200.1943000 magnetization -0.0733723 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.359189 electrons x Angstroem Tr[quadrupol] -14409.024003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003774 eV added-field ion interaction -24.453074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27411E-01 rms(broyden)= 0.27410E-01 rms(prec ) = 0.33438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 23.6134 8.0121 3.0019 2.2874 2.2874 2.1725 2.1725 1.9867 1.1945 1.1945 1.0437 1.0437 0.8517 0.8517 0.6893 0.6893 0.7031 0.7031 0.5460 0.5460 0.4459 0.4459 0.4504 0.1153 0.3429 0.3429 0.3387 0.3387 0.1801 0.1801 0.1670 0.1686 0.2046 0.2046 0.1936 0.1887 0.2931 0.2931 0.2814 0.2655 0.2655 0.2456 0.2385 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.19543325 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402738.51066837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60983910 PAW double counting = 61627.44027417 -60005.93709283 entropy T*S EENTRO = -0.00071612 eigenvalues EBANDS = -2439.17518734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72002638 eV energy without entropy = -416.71931026 energy(sigma->0) = -416.71978767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.3511041E-01 (-0.8253040E-04) number of electron 674.0000009 magnetization 0.0144476 augmentation part 200.1959311 magnetization 0.0473655 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.375420 electrons x Angstroem Tr[quadrupol] -14408.709896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004123 eV added-field ion interaction -32.278712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25387E-01 rms(broyden)= 0.25386E-01 rms(prec ) = 0.32271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 20.1875 5.5653 2.3884 2.3884 2.5199 2.0382 1.3125 1.3125 1.1666 0.8831 0.8831 0.9560 0.7537 0.7537 0.6301 0.6301 0.6410 0.5135 0.4058 0.4058 0.1558 0.1558 0.3221 0.3221 0.3736 0.3570 0.1465 0.3055 0.2987 0.1664 0.1697 0.1835 0.1972 0.2104 0.2156 0.2798 0.2735 0.2448 0.2362 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.36944627 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402739.34835916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56477226 PAW double counting = 61625.05450944 -60003.54934078 entropy T*S EENTRO = -0.00065771 eigenvalues EBANDS = -2430.50359888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75513679 eV energy without entropy = -416.75447908 energy(sigma->0) = -416.75491755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) :-0.5392451E-02 (-0.2890321E-04) number of electron 674.0000009 magnetization 0.1413558 augmentation part 200.1982793 magnetization 0.1556751 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.379062 electrons x Angstroem Tr[quadrupol] -14408.567442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004204 eV added-field ion interaction -35.984757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18829E-01 rms(broyden)= 0.18829E-01 rms(prec ) = 0.22749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 19.9013 6.7365 2.3585 2.3585 2.5655 1.9505 1.9505 1.5327 1.0726 1.0726 0.8562 0.8562 0.7320 0.7320 0.6391 0.6391 0.6421 0.5483 0.5192 0.1511 0.1511 0.4013 0.4013 0.3308 0.3308 0.3841 0.3380 0.1501 0.1665 0.1693 0.1821 0.1971 0.3033 0.2981 0.2111 0.2157 0.2795 0.2706 0.2358 0.2442 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.66332088 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402740.38799823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56455695 PAW double counting = 61625.81800407 -60004.32453242 entropy T*S EENTRO = -0.00051759 eigenvalues EBANDS = -2425.75145468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76052924 eV energy without entropy = -416.76001165 energy(sigma->0) = -416.76035671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12504 total energy-change (2. order) :-0.5600813E-01 (-0.1312468E-03) number of electron 674.0000009 magnetization 0.0764252 augmentation part 200.1943107 magnetization 0.0508642 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.392190 electrons x Angstroem Tr[quadrupol] -14408.753159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004500 eV added-field ion interaction -33.720583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13023E-01 rms(broyden)= 0.13022E-01 rms(prec ) = 0.14689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 19.8916 7.2950 2.3507 2.3507 2.7364 2.1881 2.1881 1.3458 1.0914 1.0914 0.7636 0.7636 0.8124 0.8124 0.6756 0.6053 0.6053 0.6527 0.5055 0.3916 0.3916 0.1415 0.1415 0.4184 0.3762 0.3607 0.3607 0.1533 0.3236 0.1665 0.1694 0.1822 0.1969 0.2107 0.2136 0.3024 0.2837 0.2837 0.2628 0.2357 0.2479 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.92719919 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402743.30873095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50906906 PAW double counting = 61625.61063638 -60004.11240702 entropy T*S EENTRO = -0.00049221 eigenvalues EBANDS = -2425.09990358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81653738 eV energy without entropy = -416.81604517 energy(sigma->0) = -416.81637331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10969 total energy-change (2. order) :-0.2684540E-01 (-0.3498731E-04) number of electron 674.0000009 magnetization -0.0137077 augmentation part 200.1940545 magnetization -0.0303048 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.406941 electrons x Angstroem Tr[quadrupol] -14408.986022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004845 eV added-field ion interaction -32.560515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92138E-02 rms(broyden)= 0.92131E-02 rms(prec ) = 0.11506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 20.0234 7.8614 2.8974 2.3642 2.3642 2.2984 2.2984 1.3273 1.1063 1.1063 0.8798 0.8798 0.7214 0.7214 0.8494 0.7072 0.7072 0.6715 0.5656 0.4920 0.4428 0.4428 0.1338 0.1338 0.3872 0.3629 0.3415 0.3415 0.1533 0.1665 0.1701 0.1798 0.1969 0.2104 0.2126 0.3057 0.3057 0.2878 0.2779 0.2634 0.2357 0.2436 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.08692137 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402746.82851077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48353944 PAW double counting = 61624.38063463 -60002.88114932 entropy T*S EENTRO = -0.00051605 eigenvalues EBANDS = -2422.74239384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84338278 eV energy without entropy = -416.84286673 energy(sigma->0) = -416.84321076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.1765743E-01 (-0.3033160E-04) number of electron 674.0000009 magnetization 0.0108310 augmentation part 200.1933568 magnetization 0.0139829 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.423390 electrons x Angstroem Tr[quadrupol] -14409.180695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005244 eV added-field ion interaction -32.613430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73307E-02 rms(broyden)= 0.73301E-02 rms(prec ) = 0.82895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 20.0018 8.8009 2.3534 2.3534 3.0005 2.3797 2.3797 1.2690 1.1633 1.1633 0.9305 0.9305 0.8921 0.8921 0.7172 0.7172 0.6536 0.6536 0.5554 0.5554 0.4777 0.1393 0.1393 0.4188 0.3447 0.3447 0.3779 0.3779 0.3476 0.1531 0.1665 0.1701 0.1790 0.1969 0.2095 0.2148 0.3029 0.3029 0.2900 0.2779 0.2651 0.2361 0.2436 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.03360756 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402750.50118358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46872075 PAW double counting = 61623.38537182 -60001.88897267 entropy T*S EENTRO = -0.00049993 eigenvalues EBANDS = -2419.01617593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86104021 eV energy without entropy = -416.86054028 energy(sigma->0) = -416.86087356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.1309583E-01 (-0.2047992E-04) number of electron 674.0000009 magnetization 0.0484025 augmentation part 200.1914211 magnetization 0.0466566 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.432053 electrons x Angstroem Tr[quadrupol] -14409.378937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005461 eV added-field ion interaction -30.702621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50121E-02 rms(broyden)= 0.50117E-02 rms(prec ) = 0.59019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 13.9824 8.6524 3.0321 2.2506 2.2506 1.8555 1.8555 1.1301 1.1301 0.9911 0.9911 0.7355 0.7355 0.8143 0.8143 0.7707 0.5775 0.5775 0.1153 0.1153 0.4206 0.4206 0.3841 0.3495 0.3495 0.3576 0.1575 0.1753 0.1704 0.1667 0.2021 0.3201 0.3201 0.2143 0.2869 0.2869 0.2664 0.2354 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.94419950 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402752.82177660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45845417 PAW double counting = 61623.21685651 -60001.72178099 entropy T*S EENTRO = -0.00050499 eigenvalues EBANDS = -2418.60767541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87413604 eV energy without entropy = -416.87363105 energy(sigma->0) = -416.87396771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10082 total energy-change (2. order) :-0.4955704E-02 (-0.1462067E-04) number of electron 674.0000009 magnetization 0.0126329 augmentation part 200.1899909 magnetization 0.0028107 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.435588 electrons x Angstroem Tr[quadrupol] -14409.464896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005551 eV added-field ion interaction -29.654212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49890E-02 rms(broyden)= 0.49887E-02 rms(prec ) = 0.58173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 14.0374 8.7288 3.6532 2.6466 1.9303 1.9303 1.8627 1.4402 1.1987 0.9115 0.9115 0.9741 0.9741 0.6923 0.6923 0.7843 0.6011 0.6011 0.4323 0.4323 0.1084 0.1084 0.4123 0.3824 0.1589 0.1762 0.1667 0.1702 0.2021 0.3560 0.3359 0.3359 0.3233 0.2143 0.2940 0.2940 0.2865 0.2652 0.2351 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.99251921 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402753.88395632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45407657 PAW double counting = 61623.38527761 -60001.89020640 entropy T*S EENTRO = -0.00051703 eigenvalues EBANDS = -2418.59437715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87909175 eV energy without entropy = -416.87857472 energy(sigma->0) = -416.87891940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8466 total energy-change (2. order) :-0.1673451E-02 (-0.4901950E-05) number of electron 674.0000009 magnetization 0.0014845 augmentation part 200.1900118 magnetization -0.0000649 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.442208 electrons x Angstroem Tr[quadrupol] -14409.536116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005721 eV added-field ion interaction -30.104884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41575E-02 rms(broyden)= 0.41572E-02 rms(prec ) = 0.47439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 14.0587 9.6734 3.8810 2.6910 2.0359 2.0359 1.6265 1.6265 1.2122 1.0098 1.0098 0.9504 0.9504 0.6987 0.6987 0.7841 0.6109 0.6109 0.5124 0.4423 0.4423 0.1086 0.1086 0.3844 0.3577 0.3450 0.3450 0.1589 0.1765 0.1666 0.1702 0.2010 0.3225 0.3225 0.2143 0.2909 0.2899 0.2690 0.2354 0.2551 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.54167710 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402755.62529043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45334884 PAW double counting = 61623.24015600 -60001.74599304 entropy T*S EENTRO = -0.00053744 eigenvalues EBANDS = -2416.40221799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88076520 eV energy without entropy = -416.88022776 energy(sigma->0) = -416.88058605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8018 total energy-change (2. order) :-0.1153802E-02 (-0.3600828E-05) number of electron 674.0000009 magnetization 0.0055387 augmentation part 200.1897375 magnetization 0.0065271 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.446782 electrons x Angstroem Tr[quadrupol] -14409.576028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005840 eV added-field ion interaction -30.416223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39089E-02 rms(broyden)= 0.39086E-02 rms(prec ) = 0.43207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 14.2304 10.6168 3.8777 2.7121 2.0178 2.0178 1.6876 1.6876 1.0796 1.0293 1.0293 0.9668 0.9668 0.7232 0.7232 0.7976 0.7976 0.6053 0.6053 0.4475 0.4475 0.1079 0.1079 0.4158 0.3841 0.1596 0.1764 0.1666 0.1702 0.2008 0.3583 0.3391 0.3391 0.3159 0.3159 0.2143 0.2938 0.2879 0.2659 0.2353 0.2455 0.2455 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.23021885 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402756.76153142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45252643 PAW double counting = 61623.25351488 -60001.75890294 entropy T*S EENTRO = -0.00054171 eigenvalues EBANDS = -2414.95529484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88191900 eV energy without entropy = -416.88137728 energy(sigma->0) = -416.88173843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7569 total energy-change (2. order) :-0.5260962E-03 (-0.2499813E-05) number of electron 674.0000009 magnetization 0.0093099 augmentation part 200.1894336 magnetization 0.0087692 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.449112 electrons x Angstroem Tr[quadrupol] -14409.591920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005901 eV added-field ion interaction -30.574859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33458E-02 rms(broyden)= 0.33455E-02 rms(prec ) = 0.37076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 14.4316 11.0175 3.9236 2.7094 1.9552 1.9552 1.8484 1.8484 1.1598 1.1598 1.0041 1.0041 0.8854 0.8854 0.7161 0.7161 0.8300 0.6100 0.6100 0.4963 0.4567 0.4567 0.1079 0.1079 0.3842 0.3439 0.3439 0.3566 0.3457 0.1589 0.1761 0.1665 0.1702 0.2008 0.3220 0.2143 0.2925 0.2925 0.2860 0.2664 0.2354 0.2380 0.2465 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.07152206 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402757.32948418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45151849 PAW double counting = 61623.18851938 -60001.69219518 entropy T*S EENTRO = -0.00054410 eigenvalues EBANDS = -2414.22987334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88244509 eV energy without entropy = -416.88190100 energy(sigma->0) = -416.88226373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7013 total energy-change (2. order) :-0.1865437E-03 (-0.1735051E-05) number of electron 674.0000009 magnetization 0.0052350 augmentation part 200.1891753 magnetization 0.0033274 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.451252 electrons x Angstroem Tr[quadrupol] -14409.610573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005957 eV added-field ion interaction -30.720566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27137E-02 rms(broyden)= 0.27135E-02 rms(prec ) = 0.30425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 10.0542 10.0542 3.5387 2.1423 2.1423 1.5729 1.5729 1.5333 1.4419 0.8765 0.8765 0.9482 0.9482 0.6343 0.6343 0.7036 0.6187 0.6187 0.5212 0.5212 0.0865 0.0865 0.3900 0.3656 0.3656 0.1610 0.1665 0.1758 0.3524 0.1933 0.3233 0.2117 0.3011 0.2973 0.2806 0.2706 0.2328 0.2370 0.2466 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.92575870 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402757.90613340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45079207 PAW double counting = 61623.03598471 -60001.53768312 entropy T*S EENTRO = -0.00055109 eigenvalues EBANDS = -2413.50889126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88263164 eV energy without entropy = -416.88208054 energy(sigma->0) = -416.88244794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6607 total energy-change (2. order) :-0.5038904E-04 (-0.1415771E-05) number of electron 674.0000009 magnetization 0.0112342 augmentation part 200.1891017 magnetization 0.0098896 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.453722 electrons x Angstroem Tr[quadrupol] -14409.562429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006023 eV added-field ion interaction -32.242440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21522E-02 rms(broyden)= 0.21519E-02 rms(prec ) = 0.24399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 10.0799 10.0799 3.5610 2.3145 2.3145 1.6538 1.6538 1.5059 1.5059 0.8668 0.8668 0.9458 0.9458 0.7401 0.7401 0.6761 0.6761 0.6779 0.5456 0.5456 0.0860 0.0860 0.4196 0.3657 0.3657 0.3713 0.3493 0.1627 0.1664 0.1761 0.1935 0.3233 0.2115 0.2965 0.2965 0.2703 0.2750 0.2313 0.2367 0.2458 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.40381889 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402758.43559160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44995860 PAW double counting = 61622.77209572 -60001.27226027 entropy T*S EENTRO = -0.00054877 eigenvalues EBANDS = -2411.45824636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88268203 eV energy without entropy = -416.88213325 energy(sigma->0) = -416.88249910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6296 total energy-change (2. order) :-0.1102660E-03 (-0.6103828E-06) number of electron 674.0000009 magnetization 0.0027269 augmentation part 200.1887770 magnetization -0.0000318 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.455742 electrons x Angstroem Tr[quadrupol] -14409.515410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006076 eV added-field ion interaction -33.745757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18901E-02 rms(broyden)= 0.18898E-02 rms(prec ) = 0.21382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 10.1006 10.1006 3.8513 2.4226 2.4226 1.6383 1.6383 1.5172 1.5172 1.2334 0.8528 0.8528 0.8890 0.8890 0.6763 0.6763 0.6897 0.6382 0.5565 0.5565 0.0876 0.0876 0.4734 0.3854 0.3608 0.3608 0.3511 0.1628 0.1666 0.1773 0.1932 0.3231 0.2968 0.2968 0.2138 0.2171 0.2794 0.2726 0.2372 0.2536 0.2481 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.90044808 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402759.02772746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44985574 PAW double counting = 61622.71654883 -60001.21579935 entropy T*S EENTRO = -0.00055811 eigenvalues EBANDS = -2409.36365178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88279229 eV energy without entropy = -416.88223418 energy(sigma->0) = -416.88260626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5210 total energy-change (2. order) :-0.7854177E-04 (-0.3158166E-06) number of electron 674.0000009 magnetization 0.0011099 augmentation part 200.1887159 magnetization 0.0001019 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.457736 electrons x Angstroem Tr[quadrupol] -14409.469968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006130 eV added-field ion interaction -35.259139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15655E-02 rms(broyden)= 0.15651E-02 rms(prec ) = 0.17805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 10.1312 10.1312 4.1038 2.6962 2.4183 1.6388 1.6388 1.6055 1.4947 1.4947 0.8543 0.8543 0.9313 0.9313 0.6727 0.6727 0.6887 0.6253 0.6253 0.5637 0.5637 0.0887 0.0887 0.3931 0.3798 0.3798 0.1584 0.1666 0.1676 0.1827 0.1930 0.3523 0.3330 0.3236 0.2130 0.2948 0.2948 0.2702 0.2741 0.2359 0.2376 0.2456 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.38701286 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402759.58340233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44972454 PAW double counting = 61622.56069899 -60001.05961121 entropy T*S EENTRO = -0.00055445 eigenvalues EBANDS = -2407.29483099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88287084 eV energy without entropy = -416.88231638 energy(sigma->0) = -416.88268602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5096 total energy-change (2. order) :-0.1209080E-03 (-0.2550473E-06) number of electron 674.0000009 magnetization -0.0011108 augmentation part 200.1885401 magnetization -0.0017540 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.459472 electrons x Angstroem Tr[quadrupol] -14409.348226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006176 eV added-field ion interaction -38.134610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13092E-02 rms(broyden)= 0.13088E-02 rms(prec ) = 0.14940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 10.1417 10.1417 4.3799 3.0478 2.2004 1.6332 1.6332 1.8985 1.5121 1.5121 0.8768 0.8768 0.9049 0.9049 0.7013 0.7013 0.6989 0.6724 0.6724 0.5864 0.5864 0.0890 0.0890 0.3974 0.3974 0.3809 0.3809 0.1605 0.1669 0.1669 0.1797 0.1929 0.3509 0.2127 0.3235 0.3172 0.3034 0.2932 0.2711 0.2733 0.2358 0.2373 0.2477 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.51149556 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402760.02597735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44965273 PAW double counting = 61622.48492553 -60000.98372056 entropy T*S EENTRO = -0.00055837 eigenvalues EBANDS = -2403.97690105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88299174 eV energy without entropy = -416.88243337 energy(sigma->0) = -416.88280562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6098 total energy-change (2. order) :-0.1148295E-03 (-0.3070152E-06) number of electron 674.0000009 magnetization -0.0043965 augmentation part 200.1884896 magnetization -0.0044261 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.457549 electrons x Angstroem Tr[quadrupol] -14410.400445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006125 eV added-field ion interaction -17.497783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25089E-02 rms(broyden)= 0.25086E-02 rms(prec ) = 0.37037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 11.0309 7.7919 4.1223 3.1307 1.8182 1.8182 1.8184 1.8184 1.1078 1.1078 1.0251 1.0251 0.9298 0.7706 0.0181 0.6317 0.6317 0.5331 0.5331 0.6168 0.5513 0.4186 0.4002 0.1458 0.1622 0.1871 0.1705 0.1671 0.3594 0.3263 0.3263 0.3286 0.2231 0.2968 0.2356 0.2428 0.2464 0.2748 0.2748 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.14837386 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402760.31946204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44951664 PAW double counting = 61622.43885639 -60000.93786087 entropy T*S EENTRO = -0.00054755 eigenvalues EBANDS = -2424.32007478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88310657 eV energy without entropy = -416.88255903 energy(sigma->0) = -416.88292406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4011 total energy-change (2. order) : 0.1959324E-04 (-0.8814578E-07) number of electron 674.0000009 magnetization -0.0054344 augmentation part 200.1884840 magnetization -0.0048981 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.457060 electrons x Angstroem Tr[quadrupol] -14410.884260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006111 eV added-field ion interaction -7.933240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22270E-02 rms(broyden)= 0.22268E-02 rms(prec ) = 0.33267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 11.1545 7.7917 4.1244 3.1966 1.8362 1.8362 1.8324 1.8324 1.3203 1.0947 1.0947 0.9759 0.9759 0.7776 0.0182 0.6930 0.6239 0.6239 0.5334 0.5334 0.5532 0.1375 0.4233 0.4233 0.3969 0.1635 0.1698 0.1672 0.1896 0.3550 0.3309 0.3309 0.3227 0.2235 0.2969 0.2351 0.2427 0.2464 0.2736 0.2736 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.71293052 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402760.27336285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44903452 PAW double counting = 61622.38189246 -60000.88065856 entropy T*S EENTRO = -0.00054822 eigenvalues EBANDS = -2433.93046662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88308698 eV energy without entropy = -416.88253876 energy(sigma->0) = -416.88290424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) :-0.2178131E-06 (-0.2199783E-07) number of electron 674.0000009 magnetization -0.0054344 augmentation part 200.1884840 magnetization -0.0048981 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.457386 electrons x Angstroem Tr[quadrupol] -14411.094337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006120 eV added-field ion interaction -3.844915 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80124624 Ewald energy TEWEN = 352753.70745845 -Hartree energ DENC = -402760.31151802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44891500 PAW double counting = 61622.34490949 -60000.84340005 entropy T*S EENTRO = -0.00055165 eigenvalues EBANDS = -2437.98077996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88308720 eV energy without entropy = -416.88253554 energy(sigma->0) = -416.88290331 -------------------------------------------------------------------------------------------------------- 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 -73.6952 2 -73.6854 3 -73.6893 4 -73.6899 5 -73.6989 6 -73.6953 7 -73.6951 8 -73.6994 9 -73.6964 10 -73.6847 11 -73.6931 12 -73.6798 13 -73.6930 14 -73.6810 15 -73.7020 16 -73.6932 17 -74.2051 18 -74.2198 19 -74.2096 20 -74.2070 21 -74.1997 22 -74.2165 23 -74.2099 24 -74.2284 25 -74.2139 26 -74.2048 27 -74.2065 28 -74.2036 29 -74.2121 30 -74.2091 31 -74.2074 32 -74.2229 33 -74.2532 34 -74.2045 35 -74.2344 36 -74.2146 37 -74.1954 38 -74.1981 39 -74.2042 40 -74.2013 41 -74.2179 42 -74.2070 43 -74.2108 44 -74.2120 45 -74.1986 46 -74.2103 47 -74.2229 48 -74.1965 49 -73.8060 50 -73.6541 51 -73.7150 52 -73.6781 53 -73.7243 54 -73.6805 55 -73.7091 56 -73.6970 57 -73.6828 58 -73.6981 59 -73.6892 60 -73.7032 61 -73.7149 62 -73.7202 63 -73.6928 64 -73.6984 65 -40.2373 66 -40.1623 67 -39.5332 68 -39.8188 69 -76.6413 70 -76.0409 71 -77.3147 72 -77.2223 73 -95.3386 E-fermi : -0.0421 XC(G=0): -5.1496 alpha+bet : -5.3895 Fermi energy: -0.0421342595 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7928 1.00000 2 -21.6046 1.00000 3 -21.2184 1.00000 4 -20.5648 1.00000 5 -11.1719 1.00000 6 -9.6463 1.00000 7 -9.3607 1.00000 8 -8.4559 1.00000 9 -8.2792 1.00000 10 -7.8088 1.00000 11 -7.8065 1.00000 12 -7.8056 1.00000 13 -7.8003 1.00000 14 -7.7979 1.00000 15 -7.7964 1.00000 16 -7.3842 1.00000 17 -7.2432 1.00000 18 -7.1700 1.00000 19 -7.1315 1.00000 20 -7.1174 1.00000 21 -6.8747 1.00000 22 -6.8732 1.00000 23 -6.8718 1.00000 24 -6.7318 1.00000 25 -6.7313 1.00000 26 -6.7293 1.00000 27 -6.7231 1.00000 28 -6.7200 1.00000 29 -6.7121 1.00000 30 -6.7093 1.00000 31 -6.7069 1.00000 32 -6.7055 1.00000 33 -6.2730 1.00000 34 -6.2692 1.00000 35 -6.2672 1.00000 36 -6.0068 1.00000 37 -5.9766 1.00000 38 -5.9717 1.00000 39 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0.00000 446 7.5232 0.00000 447 7.6106 0.00000 448 7.6461 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.7927 1.00000 2 -21.6045 1.00000 3 -21.2182 1.00000 4 -20.5648 1.00000 5 -11.1718 1.00000 6 -9.4155 1.00000 7 -9.3481 1.00000 8 -8.7189 1.00000 9 -8.4553 1.00000 10 -8.1091 1.00000 11 -8.1072 1.00000 12 -8.0402 1.00000 13 -7.4130 1.00000 14 -7.3732 1.00000 15 -7.2433 1.00000 16 -7.2192 1.00000 17 -7.2165 1.00000 18 -7.1327 1.00000 19 -7.0896 1.00000 20 -6.9256 1.00000 21 -6.8894 1.00000 22 -6.8830 1.00000 23 -6.8757 1.00000 24 -6.8700 1.00000 25 -6.7033 1.00000 26 -6.7019 1.00000 27 -6.6468 1.00000 28 -6.5452 1.00000 29 -6.5441 1.00000 30 -6.5077 1.00000 31 -6.4795 1.00000 32 -6.4783 1.00000 33 -6.3792 1.00000 34 -6.3741 1.00000 35 -6.3437 1.00000 36 -6.2642 1.00000 37 -6.2627 1.00000 38 -6.2531 1.00000 39 -6.1575 1.00000 40 -6.1474 1.00000 41 -6.1431 1.00000 42 -6.1184 1.00000 43 -6.1159 1.00000 44 -6.0143 1.00000 45 -6.0053 1.00000 46 -5.9905 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-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70026 E6 (eV) : -19.9331 E8 (eV) : -17.7671 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388387.70083387631.63462************ -484.91896 -165.64374 31.45236 Hartree398700.95275398092.03181************ -301.59311 -113.01667 74.41498 E(xc) -2990.56995 -2991.06867 -3010.07694 -0.73335 -0.22752 -0.20525 Local ************************805096.01676 764.98256 281.54398 -106.69043 n-local 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-0.002851 -0.008932 8.23229 1.56154 0.02420 0.001126 -0.001775 -0.005256 6.84790 3.96328 0.01572 -0.002817 -0.000767 -0.014032 5.46117 1.56376 0.02782 0.000192 -0.002666 0.000620 4.07466 3.96361 0.01887 0.001193 0.001139 -0.007108 12.39023 7.16237 2.31732 0.003913 -0.001005 -0.007837 11.00820 4.75976 2.31296 0.003558 0.001420 -0.025622 9.62177 7.16582 2.31088 0.000769 0.000941 -0.020954 13.77738 4.76193 2.30987 0.006766 0.000927 -0.001950 11.00653 9.56195 2.32179 0.002058 0.004376 -0.007428 4.08478 2.36641 2.32946 0.002567 0.007319 -0.002539 8.23830 9.56971 2.31116 -0.001214 0.005485 -0.011553 12.39957 2.36196 2.32283 0.005951 0.007887 -0.004691 8.23571 4.76073 2.30433 -0.003250 0.002867 -0.022316 6.84641 7.16417 2.30348 0.005363 -0.001390 -0.017498 5.46243 4.76041 2.30498 0.006482 0.006430 -0.009750 15.16108 7.16131 2.30998 0.001304 0.000688 -0.012114 9.62154 2.35801 2.31680 -0.002386 0.007485 -0.012259 13.77505 9.56257 2.32351 0.003376 0.000477 -0.009355 6.84805 2.36183 2.32154 0.004026 0.007714 -0.011877 16.54977 9.56175 2.32606 0.003102 0.005240 -0.016859 5.46878 3.16148 4.58567 0.027055 0.019471 0.035740 4.07283 5.55784 4.55296 0.004927 0.005833 0.004994 2.69519 3.15852 4.58454 0.017072 0.010757 0.011907 12.38879 5.55435 4.56979 0.008004 0.005172 -0.012827 6.84681 0.75884 4.58638 0.005613 0.008107 -0.006052 11.00546 7.96149 4.57956 0.004842 0.011178 -0.016657 4.07776 0.76362 4.58428 0.004462 0.006646 -0.009026 13.77787 7.96595 4.57342 0.004154 0.002035 -0.006892 9.62870 5.55837 4.55649 -0.004186 0.011431 -0.021975 8.24287 3.15427 4.56171 -0.021640 0.010548 -0.009175 6.85400 5.56320 4.54240 0.008668 -0.002950 -0.013506 11.01568 3.14681 4.56981 0.003232 0.010687 -0.025377 8.23346 7.98183 4.55172 0.003270 -0.008813 -0.012584 1.30744 0.76262 4.58508 0.002617 0.009954 -0.016025 5.46264 7.96606 4.56970 0.004439 0.009664 -0.032816 9.62251 0.75803 4.58541 -0.002567 0.013557 -0.015282 6.84814 3.95516 6.83495 -0.010924 0.018844 0.014917 5.45728 1.54732 6.89037 0.010137 0.013249 -0.006483 4.05522 3.96312 6.86625 0.026781 0.028505 0.029907 8.23605 1.55209 6.87951 0.007871 0.010169 -0.009281 5.46497 6.37528 6.81572 0.003898 0.035442 -0.036797 15.15982 8.76124 6.88690 0.007118 0.009012 -0.014822 13.76260 6.36851 6.84533 0.010496 0.008519 0.006926 12.38986 8.76032 6.88658 0.006069 0.014250 -0.011691 2.68605 1.55363 6.89049 0.012007 0.011887 -0.013054 12.38691 3.95666 6.87905 0.006372 0.012154 -0.019711 11.00557 1.55371 6.89038 0.004775 0.012739 -0.026696 9.64431 3.95510 6.83882 0.035992 0.004155 -0.064233 9.62247 8.76695 6.88007 -0.001462 -0.004179 -0.021515 8.25825 6.39147 6.80758 0.028382 0.075379 -0.099841 6.85153 8.76635 6.87911 0.005451 -0.000492 -0.023706 11.00932 6.36227 6.87758 -0.004514 0.003937 -0.029103 8.22608 3.88172 9.28438 0.133315 0.239252 -0.177379 8.10220 5.36095 8.80204 0.395758 0.543686 -0.288753 5.56687 4.82272 9.48824 0.125216 0.099889 -0.009549 4.67469 6.08882 9.44864 -0.058816 -0.040535 -0.008529 7.60013 4.63334 9.21326 -1.070675 -0.674857 -0.629908 4.64178 5.11636 9.35312 -0.106751 -0.113426 0.143579 8.75637 3.70438 11.09729 -0.188039 0.095504 0.807256 6.54407 4.97062 11.57360 1.007848 -0.571783 0.298562 7.51185 3.89962 11.83989 -0.513149 0.023682 0.645936 ----------------------------------------------------------------------------------- total drift: -0.000565 0.001081 -0.014224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5833446571 eV energy without entropy= -454.5827930030 energy(sigma->0) = -454.58316077 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.792 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.838 26 0.365 0.274 7.199 7.838 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.189 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.221 7.206 7.788 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.207 7.782 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.215 7.804 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.793 59 0.375 0.215 7.202 7.792 60 0.377 0.218 7.215 7.810 61 0.377 0.217 7.200 7.793 62 0.383 0.224 7.221 7.829 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.202 7.794 65 1.166 0.657 0.364 2.186 66 1.183 0.690 0.363 2.236 67 1.166 0.650 0.351 2.167 68 1.177 0.628 0.350 2.155 69 0.148 0.642 0.000 0.791 70 0.148 0.638 0.000 0.786 71 0.156 0.622 0.000 0.778 72 0.156 0.619 0.000 0.775 73 0.524 0.690 0.107 1.321 -------------------------------------------------- tot 29.51 21.47 462.40 513.38 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): 6687.004 User time (sec): 5520.067 System time (sec): 1166.937 Elapsed time (sec): 6690.920 Maximum memory used (kb): 207220. Average memory used (kb): N/A Minor page faults: 693396 Major page faults: 9 Voluntary context switches: 3713