vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 06:35:00 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 42 2.77 31 2.77 18 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 62 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 49 2.77 37 2.77 41 2.77 25 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.79 62 2.79 49 2.79 53 2.80 44 0.829 0.328 0.157- 29 2.76 46 2.76 24 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 42 2.77 44 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 49 2.79 55 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 66 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.17 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.532 0.413 0.327- 69 1.02 71 1.60 66 1.65 73 2.04 66 0.463 0.567 0.302- 69 1.00 65 1.65 62 2.17 60 2.78 67 0.245 0.509 0.331- 70 0.98 68 1.56 68 0.100 0.645 0.330- 70 0.97 67 1.56 69 0.446 0.509 0.325- 66 1.00 65 1.02 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.597 0.340 0.375- 65 1.60 72 0.347 0.459 0.398- 73 0.474 0.466 0.394- 65 2.04 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660874280 0.662964850 0.000616550 0.411082320 0.913011390 0.000548030 0.411001790 0.663072730 0.000573160 0.160836470 0.913043220 0.000860510 0.910867890 0.412890820 0.000662840 0.911149720 0.162711500 0.001040820 0.661072270 0.412863310 0.000686140 0.160999220 0.163036570 0.000678060 0.910941330 0.912989120 0.001058320 0.910670070 0.663138360 0.000546590 0.660853530 0.912951710 0.000797930 0.160895360 0.663052380 0.000497800 0.661056490 0.162737790 0.000877380 0.411154970 0.412811680 0.000614700 0.411088610 0.162773020 0.000807870 0.160979900 0.412856250 0.000456260 0.744467540 0.745794610 0.079712660 0.744749660 0.495482440 0.079648200 0.494496050 0.746126310 0.079550840 0.994526860 0.495760600 0.079376370 0.494583600 0.995794350 0.079922050 0.244700350 0.245941140 0.079704860 0.244510950 0.996294710 0.079587560 0.994947130 0.245590020 0.079870190 0.494517540 0.495778620 0.079475330 0.244354180 0.745796420 0.079589360 0.244447340 0.495682320 0.079296360 0.994627270 0.745600300 0.079722380 0.744869070 0.245396270 0.079861970 0.744492720 0.995713370 0.080041850 0.494605980 0.245665230 0.079791030 0.994921390 0.995123850 0.080320380 0.328296660 0.328178460 0.157154150 0.077800100 0.578334090 0.156724900 0.077815520 0.328291480 0.157311670 0.827909830 0.578131760 0.157147000 0.578148300 0.078737820 0.157777030 0.578026680 0.828693080 0.157552940 0.327852220 0.078938340 0.157598670 0.827729230 0.829183420 0.157496560 0.578603630 0.578348350 0.156975950 0.579022640 0.328190170 0.157170630 0.327952400 0.578611700 0.156719630 0.828681220 0.327767300 0.157495950 0.327296250 0.830203710 0.156889260 0.077912290 0.078567090 0.157757090 0.078407330 0.827927550 0.157990120 0.828337490 0.078349090 0.157927220 0.412331410 0.409881470 0.234994610 0.411754060 0.160704500 0.236839500 0.160587970 0.409898090 0.235269260 0.661771710 0.161228670 0.236985690 0.161306820 0.660962130 0.235814020 0.910888410 0.911703200 0.237130490 0.909302170 0.662176310 0.235449100 0.661016450 0.911858110 0.236913640 0.161268350 0.160822760 0.236821790 0.910824670 0.411309100 0.236580650 0.911347850 0.161312260 0.237053480 0.662409850 0.411103210 0.236310340 0.411307860 0.911986500 0.236662410 0.411906800 0.663471090 0.234717070 0.161540520 0.911876980 0.236842300 0.661351460 0.661675190 0.236579020 0.532292170 0.412539620 0.326981020 0.462743410 0.567275990 0.302312520 0.245198780 0.509345760 0.330770370 0.100347970 0.645184240 0.330470450 0.446299520 0.508823840 0.324585960 0.151399130 0.551766230 0.317517970 0.596984120 0.339882400 0.375450350 0.346578550 0.458607040 0.398321680 0.474270470 0.466026070 0.393924600 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66087428 0.66296485 0.00061655 0.41108232 0.91301139 0.00054803 0.41100179 0.66307273 0.00057316 0.16083647 0.91304322 0.00086051 0.91086789 0.41289082 0.00066284 0.91114972 0.16271150 0.00104082 0.66107227 0.41286331 0.00068614 0.16099922 0.16303657 0.00067806 0.91094133 0.91298912 0.00105832 0.91067007 0.66313836 0.00054659 0.66085353 0.91295171 0.00079793 0.16089536 0.66305238 0.00049780 0.66105649 0.16273779 0.00087738 0.41115497 0.41281168 0.00061470 0.41108861 0.16277302 0.00080787 0.16097990 0.41285625 0.00045626 0.74446754 0.74579461 0.07971266 0.74474966 0.49548244 0.07964820 0.49449605 0.74612631 0.07955084 0.99452686 0.49576060 0.07937637 0.49458360 0.99579435 0.07992205 0.24470035 0.24594114 0.07970486 0.24451095 0.99629471 0.07958756 0.99494713 0.24559002 0.07987019 0.49451754 0.49577862 0.07947533 0.24435418 0.74579642 0.07958936 0.24444734 0.49568232 0.07929636 0.99462727 0.74560030 0.07972238 0.74486907 0.24539627 0.07986197 0.74449272 0.99571337 0.08004185 0.49460598 0.24566523 0.07979103 0.99492139 0.99512385 0.08032038 0.32829666 0.32817846 0.15715415 0.07780010 0.57833409 0.15672490 0.07781552 0.32829148 0.15731167 0.82790983 0.57813176 0.15714700 0.57814830 0.07873782 0.15777703 0.57802668 0.82869308 0.15755294 0.32785222 0.07893834 0.15759867 0.82772923 0.82918342 0.15749656 0.57860363 0.57834835 0.15697595 0.57902264 0.32819017 0.15717063 0.32795240 0.57861170 0.15671963 0.82868122 0.32776730 0.15749595 0.32729625 0.83020371 0.15688926 0.07791229 0.07856709 0.15775709 0.07840733 0.82792755 0.15799012 0.82833749 0.07834909 0.15792722 0.41233141 0.40988147 0.23499461 0.41175406 0.16070450 0.23683950 0.16058797 0.40989809 0.23526926 0.66177171 0.16122867 0.23698569 0.16130682 0.66096213 0.23581402 0.91088841 0.91170320 0.23713049 0.90930217 0.66217631 0.23544910 0.66101645 0.91185811 0.23691364 0.16126835 0.16082276 0.23682179 0.91082467 0.41130910 0.23658065 0.91134785 0.16131226 0.23705348 0.66240985 0.41110321 0.23631034 0.41130786 0.91198650 0.23666241 0.41190680 0.66347109 0.23471707 0.16154052 0.91187698 0.23684230 0.66135146 0.66167519 0.23657902 0.53229217 0.41253962 0.32698102 0.46274341 0.56727599 0.30231252 0.24519878 0.50934576 0.33077037 0.10034797 0.64518424 0.33047045 0.44629952 0.50882384 0.32458596 0.15139913 0.55176623 0.31751797 0.59698412 0.33988240 0.37545035 0.34657855 0.45860704 0.39832168 0.47427047 0.46602607 0.39392460 position of ions in cartesian coordinates (Angst): 11.00215830 6.36548111 0.01791226 9.61886035 8.76631206 0.01592159 8.23244528 6.36651693 0.01665168 6.84458635 8.76661768 0.02499989 12.38753953 3.96438622 0.01925710 11.00380782 1.56228038 0.03023833 9.61792823 3.96412208 0.01993402 2.68876702 1.56540155 0.01969928 15.16062325 8.76609823 0.03074675 13.77258083 6.36714708 0.01587976 12.38771769 8.76573904 0.02318179 5.45942775 6.36632154 0.01446229 8.23119518 1.56253281 0.02549001 6.84683417 3.96362636 0.01785852 5.46002184 1.56287107 0.02347057 4.07341551 3.96405430 0.01325545 12.38811089 7.16077407 2.31584504 11.00364594 4.75739266 2.31397233 9.61854100 7.16395889 2.31114378 13.77444249 4.76006343 2.30607501 11.00353374 9.56115566 2.32192833 4.07633026 2.36141280 2.31561844 8.23377725 9.56595988 2.31221059 12.39229410 2.35804151 2.32042167 8.23098957 4.76023645 2.30895004 6.84341463 7.16079144 2.31226288 5.45795269 4.75931182 2.30375053 15.16052940 7.15890839 2.31612743 9.61862987 2.35618121 2.32018286 13.77380200 9.56037813 2.32540881 6.84547924 2.35876364 2.31812188 16.54701138 9.55471783 2.33350078 5.45903250 3.15101742 4.56570712 4.06852746 5.55289579 4.55323637 2.68259993 3.15210258 4.57028346 12.38379665 5.55095311 4.56549940 6.84635089 0.75600404 4.58380329 11.00234134 7.95672674 4.57729293 4.07245511 0.75792934 4.57862150 13.77348646 7.96143476 4.57565496 9.62096465 5.55303271 4.56052998 8.23887103 3.15112985 4.56618591 6.84347966 5.55556128 4.55308327 11.00446632 3.14706965 4.57563724 8.23089250 7.97123111 4.55801143 1.29933836 0.75436477 4.58322398 5.45886841 7.94937647 4.58999407 9.61801826 0.75227164 4.58816667 6.84363377 3.93549184 6.82716024 5.45593289 1.54301010 6.88075875 4.05267181 3.93565142 6.83513949 8.23075902 1.54804294 6.88500592 5.45240237 6.34625192 6.85096608 15.15290809 8.75375142 6.88921271 13.75208199 6.35790992 6.84036427 12.38346165 8.75523880 6.88291269 2.67947869 1.54414558 6.88024423 12.37829217 3.94919928 6.87323853 10.99824785 1.54884553 6.88697538 9.62300082 3.94722242 6.86538537 9.61567947 8.75647154 6.87561385 8.24468732 6.37034179 6.81909704 6.84592709 8.75541998 6.88084009 11.00029958 6.35309840 6.87319117 8.18836191 3.96101416 9.49958733 8.27505503 5.44672104 8.78290790 5.54202642 4.89050183 9.60967709 4.68909383 6.19475994 9.60096369 7.76871677 4.88549060 9.43000506 4.73723489 5.29780352 9.22466290 8.50282342 3.26339322 10.90773828 6.38474617 4.40333217 11.57220558 7.84158060 4.47456626 11.44445980 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4228442E+04 (-0.2538729E+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] -14407.878994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739305 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403947.77936319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03156086 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00332856 eigenvalues EBANDS = 2471.36937460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.44169215 eV energy without entropy = 4228.43836359 energy(sigma->0) = 4228.44058263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4332319E+04 (-0.3930926E+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] -14407.878994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739305 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403947.77936319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03156086 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00618977 eigenvalues EBANDS = -1860.95296982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.87779106 eV energy without entropy = -103.88398083 energy(sigma->0) = -103.87985431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3224309E+03 (-0.3019152E+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] -14407.878994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739305 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403947.77936319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03156086 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01062350 eigenvalues EBANDS = -2183.38828237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.30866988 eV energy without entropy = -426.31929338 energy(sigma->0) = -426.31221104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8543272E+01 (-0.8437362E+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] -14407.878994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739305 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403947.77936319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03156086 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01072522 eigenvalues EBANDS = -2191.93165629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85194207 eV energy without entropy = -434.86266730 energy(sigma->0) = -434.85551715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2968288E+00 (-0.2960086E+00) number of electron 674.0000009 magnetization 69.8687752 augmentation part 188.3142611 magnetization 53.6580880 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.878994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99386E+01 rms(broyden)= 0.99382E+01 rms(prec ) = 0.10015E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739305 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403947.77936319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03156086 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01079628 eigenvalues EBANDS = -2192.22855617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14877090 eV energy without entropy = -435.15956718 energy(sigma->0) = -435.15236966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4675313E+02 (-0.1106731E+02) number of electron 674.0000010 magnetization 67.2251629 augmentation part 199.4769935 magnetization 50.5716045 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.873361 electrons x Angstroem Tr[quadrupol] -14394.420593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022315 eV added-field ion interaction 7.456010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73149E+01 rms(broyden)= 0.73144E+01 rms(prec ) = 0.78878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.08600283 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403104.37803774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.85062134 PAW double counting = 52055.05858016 -50347.02631965 entropy T*S EENTRO = 0.01239691 eigenvalues EBANDS = -2911.30636280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39564439 eV energy without entropy = -388.40804130 energy(sigma->0) = -388.39977669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.4340202E+03 (-0.4625596E+02) number of electron 674.0000008 magnetization 65.7514022 augmentation part 181.0028892 magnetization 46.6720396 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.606086 electrons x Angstroem Tr[quadrupol] -14400.601594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.276708 eV added-field ion interaction -332.338224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15846E+02 rms(broyden)= 0.15845E+02 rms(prec ) = 0.21102E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 1.0353 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1020.03737509 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403891.47810573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.60033163 PAW double counting = 55809.15989254 -54132.90050415 entropy T*S EENTRO = -0.00062538 eigenvalues EBANDS = -2178.14166473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -822.41582616 eV energy without entropy = -822.41520078 energy(sigma->0) = -822.41561770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9934 total energy-change (2. order) : 0.3276979E+03 (-0.1042675E+02) number of electron 674.0000010 magnetization 62.8439133 augmentation part 195.4257792 magnetization 51.2389250 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.631676 electrons x Angstroem Tr[quadrupol] -14409.212357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.077888 eV added-field ion interaction 72.349553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91243E+01 rms(broyden)= 0.91240E+01 rms(prec ) = 0.10181E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6115 1.3588 0.3158 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.92397210 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403683.15062177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.39161606 PAW double counting = 57762.29746010 -56109.85801333 entropy T*S EENTRO = -0.00651161 eigenvalues EBANDS = -2440.62329425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.71791815 eV energy without entropy = -494.71140653 energy(sigma->0) = -494.71574761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.5263963E+02 (-0.6621788E+01) number of electron 674.0000009 magnetization 60.4235794 augmentation part 198.7376738 magnetization 48.7747088 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.110980 electrons x Angstroem Tr[quadrupol] -14388.343040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036109 eV added-field ion interaction -39.317322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68248E+01 rms(broyden)= 0.68245E+01 rms(prec ) = 0.94954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 1.6645 0.6524 0.3591 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.29887596 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403075.74769262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15939901 PAW double counting = 60541.40638792 -58919.04552873 entropy T*S EENTRO = -0.00601625 eigenvalues EBANDS = -2858.45118817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.07828831 eV energy without entropy = -442.07227207 energy(sigma->0) = -442.07628290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) : 0.6999971E+02 (-0.3643744E+01) number of electron 674.0000010 magnetization 58.2590376 augmentation part 199.5834408 magnetization 42.6306908 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.986417 electrons x Angstroem Tr[quadrupol] -14421.439753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.115437 eV added-field ion interaction -82.152259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23830E+01 rms(broyden)= 0.23828E+01 rms(prec ) = 0.30367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.7504 0.6715 0.6715 0.3284 0.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1271.38461181 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403824.27135178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.80800302 PAW double counting = 60827.08812287 -59198.95757293 entropy T*S EENTRO = -0.01707333 eigenvalues EBANDS = -2005.42079717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.07858295 eV energy without entropy = -372.06150962 energy(sigma->0) = -372.07289184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.1471953E+01 (-0.1640753E+01) number of electron 674.0000010 magnetization 56.7475532 augmentation part 201.1085570 magnetization 40.1880861 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.755485 electrons x Angstroem Tr[quadrupol] -14419.692929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016698 eV added-field ion interaction -38.006865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32344E+01 rms(broyden)= 0.32339E+01 rms(prec ) = 0.37610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6972 2.0809 0.6887 0.5022 0.5022 0.1182 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.62874469 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403691.78908700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17602057 PAW double counting = 61411.59673490 -59788.02551945 entropy T*S EENTRO = -0.01294868 eigenvalues EBANDS = -2178.43195525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.55053565 eV energy without entropy = -373.53758697 energy(sigma->0) = -373.54621943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) : 0.1443684E+01 (-0.4304531E+00) number of electron 674.0000010 magnetization 55.4371815 augmentation part 201.1333728 magnetization 37.6866000 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.187789 electrons x Angstroem Tr[quadrupol] -14418.840709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001032 eV added-field ion interaction -7.206092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22868E+01 rms(broyden)= 0.22867E+01 rms(prec ) = 0.29167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6565 2.1393 0.6698 0.5189 0.5189 0.1181 0.3152 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44518320 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403667.19466182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51784833 PAW double counting = 62017.12542983 -60399.08839089 entropy T*S EENTRO = 0.00703253 eigenvalues EBANDS = -2226.22676706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.10685133 eV energy without entropy = -372.11388385 energy(sigma->0) = -372.10919550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) :-0.2339172E+01 (-0.2846340E+00) number of electron 674.0000010 magnetization 53.9951877 augmentation part 200.9049333 magnetization 38.2724864 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.027410 electrons x Angstroem Tr[quadrupol] -14413.945690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.133589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14629E+01 rms(broyden)= 0.14628E+01 rms(prec ) = 0.15558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 2.0907 0.6558 0.6558 0.6188 0.6188 0.1181 0.2913 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51869608 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403592.53661870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.81988003 PAW double counting = 62331.55187487 -60716.43245678 entropy T*S EENTRO = -0.00750757 eigenvalues EBANDS = -2302.66736549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.44602298 eV energy without entropy = -374.43851542 energy(sigma->0) = -374.44352046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.4772514E+01 (-0.1588373E+00) number of electron 674.0000010 magnetization 52.8502885 augmentation part 200.7793780 magnetization 36.9903959 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.049377 electrons x Angstroem Tr[quadrupol] -14409.802146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 1.600117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14965E+01 rms(broyden)= 0.14964E+01 rms(prec ) = 0.17332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6512 2.0050 0.8863 0.8863 0.5413 0.5413 0.1181 0.3146 0.3146 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25235262 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403526.29649337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.73550116 PAW double counting = 62258.00088132 -60641.13515855 entropy T*S EENTRO = -0.00245960 eigenvalues EBANDS = -2375.08063469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.21853653 eV energy without entropy = -379.21607694 energy(sigma->0) = -379.21771667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.1922922E+01 (-0.8180766E-01) number of electron 674.0000010 magnetization 50.5905957 augmentation part 200.6757181 magnetization 34.5973952 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.080369 electrons x Angstroem Tr[quadrupol] -14409.044575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 2.364656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12578E+01 rms(broyden)= 0.12577E+01 rms(prec ) = 0.15103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6852 1.9481 1.1873 1.1873 0.5140 0.5140 0.4851 0.1181 0.3770 0.3083 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01677437 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403516.25570976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.52114060 PAW double counting = 62118.62837398 -60499.15046581 entropy T*S EENTRO = -0.00571531 eigenvalues EBANDS = -2389.20333144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.14145882 eV energy without entropy = -381.13574351 energy(sigma->0) = -381.13955371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) :-0.6249099E+01 (-0.1875379E+00) number of electron 674.0000010 magnetization 47.5048135 augmentation part 200.4228099 magnetization 32.1927875 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.219937 electrons x Angstroem Tr[quadrupol] -14408.191376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction 11.720773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12627E+01 rms(broyden)= 0.12626E+01 rms(prec ) = 0.14645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7140 2.0482 1.3858 1.3858 0.5448 0.5448 0.6764 0.1181 0.3719 0.2845 0.2845 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.37166528 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403509.11636342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.31634037 PAW double counting = 62113.44020734 -60492.38197672 entropy T*S EENTRO = -0.00955206 eigenvalues EBANDS = -2409.31835321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.39055785 eV energy without entropy = -387.38100580 energy(sigma->0) = -387.38737383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.4339617E+01 (-0.1718112E+00) number of electron 674.0000010 magnetization 45.8473222 augmentation part 200.2559120 magnetization 31.0930693 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.415600 electrons x Angstroem Tr[quadrupol] -14407.168462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005053 eV added-field ion interaction 27.107940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87499E+00 rms(broyden)= 0.87497E+00 rms(prec ) = 0.99261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7166 2.1756 1.6346 1.1837 0.7837 0.5693 0.5693 0.4460 0.1181 0.3195 0.3195 0.2793 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.75519455 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403493.30248291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.07451723 PAW double counting = 62195.84301924 -60574.56652684 entropy T*S EENTRO = -0.00921569 eigenvalues EBANDS = -2441.83215509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.73017496 eV energy without entropy = -391.72095927 energy(sigma->0) = -391.72710306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) :-0.2405273E+01 (-0.4245125E-01) number of electron 674.0000010 magnetization 44.4069312 augmentation part 200.2793783 magnetization 30.2085414 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.499049 electrons x Angstroem Tr[quadrupol] -14406.293900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007286 eV added-field ion interaction 32.550945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82929E+00 rms(broyden)= 0.82929E+00 rms(prec ) = 0.94223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7053 2.2020 1.8190 0.9206 0.9206 0.5919 0.5919 0.1181 0.4277 0.4277 0.3998 0.3050 0.2421 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.19596668 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403472.30694010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.19306951 PAW double counting = 62178.24903980 -60556.99814970 entropy T*S EENTRO = -0.01235313 eigenvalues EBANDS = -2468.76355516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.13544754 eV energy without entropy = -394.12309441 energy(sigma->0) = -394.13132983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.1720828E+01 (-0.2753240E-01) number of electron 674.0000010 magnetization 41.6354414 augmentation part 200.3262381 magnetization 28.0340741 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.538971 electrons x Angstroem Tr[quadrupol] -14405.546305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008498 eV added-field ion interaction 35.154956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80758E+00 rms(broyden)= 0.80758E+00 rms(prec ) = 0.92808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 2.4050 1.8817 1.0908 1.0908 0.5531 0.5531 0.6842 0.6842 0.1181 0.3708 0.2971 0.2971 0.2554 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.79876479 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403454.69709372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.98170465 PAW double counting = 62133.93925420 -60512.54123777 entropy T*S EENTRO = -0.01555388 eigenvalues EBANDS = -2489.62958845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.85627562 eV energy without entropy = -395.84072174 energy(sigma->0) = -395.85109099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11686 total energy-change (2. order) :-0.2728925E+01 (-0.6694482E-01) number of electron 674.0000010 magnetization 38.0656933 augmentation part 200.3523796 magnetization 25.6218519 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.585384 electrons x Angstroem Tr[quadrupol] -14405.146396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010025 eV added-field ion interaction 39.928852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77068E+00 rms(broyden)= 0.77067E+00 rms(prec ) = 0.86678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 2.7423 1.9250 1.3211 1.3211 0.5518 0.5518 0.6831 0.6831 0.1181 0.3988 0.2985 0.2985 0.2721 0.2009 0.2252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.57113394 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403441.66186858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.07952299 PAW double counting = 62056.09770083 -60434.18957867 entropy T*S EENTRO = -0.00846649 eigenvalues EBANDS = -2508.78111894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.58520036 eV energy without entropy = -398.57673387 energy(sigma->0) = -398.58237819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12191 total energy-change (2. order) :-0.3019800E+01 (-0.8456688E-01) number of electron 674.0000010 magnetization 32.8336239 augmentation part 200.3353699 magnetization 21.5627197 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.655143 electrons x Angstroem Tr[quadrupol] -14404.530969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012557 eV added-field ion interaction 40.777638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60341E+00 rms(broyden)= 0.60341E+00 rms(prec ) = 0.65487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8559 3.6911 2.1120 1.5054 1.5054 0.5595 0.5595 0.7198 0.7198 0.5707 0.1181 0.3344 0.3344 0.3118 0.2520 0.2022 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.41738842 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403432.23442080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.87299835 PAW double counting = 61964.25625089 -60341.63832892 entropy T*S EENTRO = -0.01008725 eigenvalues EBANDS = -2520.57627543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.60500018 eV energy without entropy = -401.59491293 energy(sigma->0) = -401.60163777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12879 total energy-change (2. order) :-0.4632749E+01 (-0.1365811E+00) number of electron 674.0000010 magnetization 27.3152066 augmentation part 200.1824418 magnetization 17.8679580 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.671224 electrons x Angstroem Tr[quadrupol] -14404.348462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013181 eV added-field ion interaction 29.762508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49792E+00 rms(broyden)= 0.49791E+00 rms(prec ) = 0.51204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 4.7507 2.2452 1.5850 1.5850 0.7637 0.7637 0.5613 0.5613 0.5355 0.1181 0.4149 0.3382 0.3047 0.3047 0.2537 0.2010 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.40163424 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403436.31662832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.25015130 PAW double counting = 61825.26341116 -60201.45157743 entropy T*S EENTRO = -0.01738935 eigenvalues EBANDS = -2507.67482543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.23774927 eV energy without entropy = -406.22035992 energy(sigma->0) = -406.23195282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12700 total energy-change (2. order) :-0.4007658E+01 (-0.1211656E+00) number of electron 674.0000010 magnetization 24.7250903 augmentation part 200.0288161 magnetization 17.4883488 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.562002 electrons x Angstroem Tr[quadrupol] -14405.117252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009240 eV added-field ion interaction 21.565910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46870E+00 rms(broyden)= 0.46868E+00 rms(prec ) = 0.47609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 5.0192 2.2983 1.6212 1.6212 0.7736 0.7736 0.5615 0.5615 0.4713 0.4713 0.1181 0.3503 0.2868 0.2868 0.2812 0.2347 0.2020 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.20897699 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403448.37269101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98029632 PAW double counting = 61692.22024976 -60067.47849746 entropy T*S EENTRO = -0.02697184 eigenvalues EBANDS = -2489.08424462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24540730 eV energy without entropy = -410.21843547 energy(sigma->0) = -410.23641669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11341 total energy-change (2. order) :-0.1358597E+01 (-0.2673015E-01) number of electron 674.0000010 magnetization 24.6334943 augmentation part 199.9850381 magnetization 18.6490269 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.446607 electrons x Angstroem Tr[quadrupol] -14405.887832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005835 eV added-field ion interaction 15.805321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47340E+00 rms(broyden)= 0.47340E+00 rms(prec ) = 0.47803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 4.9713 2.2895 1.6107 1.6107 0.7752 0.7752 0.5613 0.5613 0.4881 0.4881 0.1181 0.3463 0.2984 0.2984 0.2755 0.2421 0.2017 0.1941 0.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.45179305 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403458.72900893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83004222 PAW double counting = 61643.14460100 -60018.24922897 entropy T*S EENTRO = -0.03126696 eigenvalues EBANDS = -2473.32840987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60400392 eV energy without entropy = -411.57273695 energy(sigma->0) = -411.59358159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.3207194E-01 (-0.1588892E-02) number of electron 674.0000010 magnetization 25.3662643 augmentation part 199.9846144 magnetization 19.4319659 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.442416 electrons x Angstroem Tr[quadrupol] -14405.921483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005726 eV added-field ion interaction 15.656998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47046E+00 rms(broyden)= 0.47045E+00 rms(prec ) = 0.47478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 4.9055 2.2677 1.6028 1.6028 0.5248 0.7799 0.7799 0.5611 0.5611 0.5025 0.5025 0.1181 0.3499 0.3061 0.3061 0.2948 0.2483 0.2017 0.1954 0.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.30357933 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403459.23685515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80278947 PAW double counting = 61641.81479655 -60016.92564119 entropy T*S EENTRO = -0.03143401 eigenvalues EBANDS = -2472.67078541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.63607586 eV energy without entropy = -411.60464184 energy(sigma->0) = -411.62559785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.2616382E+00 (-0.1174895E-02) number of electron 674.0000010 magnetization 27.8040223 augmentation part 200.0001118 magnetization 21.3930671 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.471394 electrons x Angstroem Tr[quadrupol] -14405.597373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006501 eV added-field ion interaction 16.682512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44762E+00 rms(broyden)= 0.44762E+00 rms(prec ) = 0.45201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 5.0588 1.9058 2.1714 1.5847 1.5847 0.8048 0.8048 0.5595 0.5595 0.6085 0.6085 0.4757 0.1181 0.3330 0.3205 0.3205 0.2728 0.2526 0.2016 0.1965 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.32831824 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403454.73274957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05289114 PAW double counting = 61653.65324339 -60028.80526349 entropy T*S EENTRO = -0.03081719 eigenvalues EBANDS = -2478.14753471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37443762 eV energy without entropy = -411.34362043 energy(sigma->0) = -411.36416523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14190 total energy-change (2. order) : 0.4173190E+00 (-0.1267609E-01) number of electron 674.0000010 magnetization 30.6550680 augmentation part 200.0838246 magnetization 22.5611544 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.534959 electrons x Angstroem Tr[quadrupol] -14404.553862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008372 eV added-field ion interaction 18.932078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43042E+00 rms(broyden)= 0.43041E+00 rms(prec ) = 0.44586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 5.4104 3.1468 2.1108 1.5873 1.5873 0.8691 0.8691 0.5592 0.5592 0.7017 0.5523 0.5523 0.1181 0.3514 0.3194 0.3194 0.2914 0.2720 0.2521 0.2014 0.1962 0.1567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.57601341 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403436.88894656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61436829 PAW double counting = 61696.17475227 -60071.68544541 entropy T*S EENTRO = -0.01595505 eigenvalues EBANDS = -2498.03938013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95711862 eV energy without entropy = -410.94116357 energy(sigma->0) = -410.95180027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14568 total energy-change (2. order) : 0.1832497E+00 (-0.1784310E-01) number of electron 674.0000010 magnetization 35.2647854 augmentation part 200.1644076 magnetization 25.8385588 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.597521 electrons x Angstroem Tr[quadrupol] -14403.375036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010445 eV added-field ion interaction 21.146131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47586E+00 rms(broyden)= 0.47585E+00 rms(prec ) = 0.49037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 5.4802 5.3061 2.1290 1.5904 1.5904 0.9588 0.9588 0.5595 0.5595 0.6374 0.6374 0.4863 0.4863 0.1181 0.3429 0.3429 0.3140 0.3140 0.2532 0.2388 0.2015 0.1954 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.78799325 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403413.43228626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.09064543 PAW double counting = 61727.60411359 -60103.49687050 entropy T*S EENTRO = -0.01080887 eigenvalues EBANDS = -2523.62413015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77386894 eV energy without entropy = -410.76306007 energy(sigma->0) = -410.77026598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15013 total energy-change (2. order) : 0.1031528E+01 (-0.2132050E-01) number of electron 674.0000010 magnetization 30.9549616 augmentation part 200.2079394 magnetization 20.4499241 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.742491 electrons x Angstroem Tr[quadrupol] -14401.386312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016128 eV added-field ion interaction 26.276578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68460E+00 rms(broyden)= 0.68460E+00 rms(prec ) = 0.70569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 6.1572 3.3173 2.1527 1.6139 1.6139 0.9580 0.9580 0.4236 0.5595 0.5595 0.6265 0.6265 0.5240 0.5240 0.1181 0.3344 0.3344 0.3279 0.3106 0.2538 0.2420 0.2015 0.1955 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.91275701 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403381.82047491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50116114 PAW double counting = 61753.86786986 -60129.88498276 entropy T*S EENTRO = -0.00038926 eigenvalues EBANDS = -2560.62575619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74234055 eV energy without entropy = -409.74195129 energy(sigma->0) = -409.74221079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13841 total energy-change (2. order) :-0.1007653E+01 (-0.1913742E-01) number of electron 674.0000010 magnetization 21.1947952 augmentation part 200.1710832 magnetization 11.6140946 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.591681 electrons x Angstroem Tr[quadrupol] -14403.305292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010242 eV added-field ion interaction 20.939436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56865E+00 rms(broyden)= 0.56864E+00 rms(prec ) = 0.59526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 9.4841 2.2314 1.5902 1.5902 1.7511 1.7511 1.0117 1.0117 0.5598 0.5598 0.6215 0.6215 0.5695 0.5695 0.1181 0.3446 0.3446 0.3134 0.3134 0.2550 0.2478 0.2331 0.2014 0.1956 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.58150160 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403409.35902609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33551375 PAW double counting = 61713.23956388 -60089.12053021 entropy T*S EENTRO = -0.01169530 eigenvalues EBANDS = -2527.72279605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.74999388 eV energy without entropy = -410.73829857 energy(sigma->0) = -410.74609544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16754 total energy-change (2. order) :-0.1115545E+01 (-0.1238270E+00) number of electron 674.0000010 magnetization 17.2055871 augmentation part 200.0930106 magnetization 11.0487056 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.170804 electrons x Angstroem Tr[quadrupol] -14407.770747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000853 eV added-field ion interaction 4.006259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54827E+00 rms(broyden)= 0.54824E+00 rms(prec ) = 0.58151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 12.1939 2.1981 1.6581 1.6581 1.8505 1.8505 1.0692 1.0692 0.5598 0.5598 0.6539 0.6539 0.5132 0.5132 0.1181 0.4076 0.4076 0.3207 0.3207 0.3006 0.2544 0.2461 0.1951 0.2016 0.2001 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.65771287 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403473.35342370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09104344 PAW double counting = 61604.70010559 -59980.44112757 entropy T*S EENTRO = -0.02541988 eigenvalues EBANDS = -2446.80190370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86553838 eV energy without entropy = -411.84011850 energy(sigma->0) = -411.85706509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14902 total energy-change (2. order) :-0.7453279E+00 (-0.2186743E-01) number of electron 674.0000010 magnetization 11.6560665 augmentation part 200.0280980 magnetization 7.4184055 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.015708 electrons x Angstroem Tr[quadrupol] -14410.191504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.274707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55308E+00 rms(broyden)= 0.55307E+00 rms(prec ) = 0.57832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 15.4441 2.0836 2.0044 2.0044 1.6174 1.6174 1.1244 1.1244 0.5595 0.5595 0.7047 0.7047 0.5827 0.5212 0.5212 0.4049 0.1181 0.3243 0.3243 0.3147 0.2849 0.2531 0.2420 0.2014 0.1956 0.1556 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37759266 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403504.33375305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26179594 PAW double counting = 61580.76195345 -59956.80750118 entropy T*S EENTRO = -0.02878086 eigenvalues EBANDS = -2411.14964777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61086624 eV energy without entropy = -412.58208538 energy(sigma->0) = -412.60127262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14896 total energy-change (2. order) :-0.1022234E+01 (-0.2377269E-01) number of electron 674.0000010 magnetization 7.8036718 augmentation part 199.9859186 magnetization 5.9645600 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.205521 electrons x Angstroem Tr[quadrupol] -14413.281760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001236 eV added-field ion interaction -10.952507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53978E+00 rms(broyden)= 0.53977E+00 rms(prec ) = 0.55897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 17.4417 2.0614 2.0614 2.0531 1.5391 1.5391 1.1190 1.1190 0.7528 0.7528 0.5594 0.5594 0.5906 0.5561 0.5561 0.4781 0.1181 0.3324 0.3324 0.3064 0.3064 0.2920 0.2545 0.2436 0.2014 0.1955 0.1557 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.69856479 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403542.26775184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07473420 PAW double counting = 61565.53835430 -59942.22371924 entropy T*S EENTRO = -0.00182575 eigenvalues EBANDS = -2361.75893098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63309995 eV energy without entropy = -413.63127420 energy(sigma->0) = -413.63249137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12930 total energy-change (2. order) :-0.9551217E+00 (-0.7252434E-02) number of electron 674.0000010 magnetization 6.5437225 augmentation part 200.0150057 magnetization 5.4938182 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.291365 electrons x Angstroem Tr[quadrupol] -14414.406043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002484 eV added-field ion interaction -20.743254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41673E+00 rms(broyden)= 0.41673E+00 rms(prec ) = 0.43602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 17.8027 2.0809 2.0809 2.0490 1.5104 1.5104 1.1080 1.1080 0.7603 0.7603 0.5593 0.5593 0.6205 0.5558 0.5558 0.4638 0.1181 0.3288 0.3288 0.3064 0.2935 0.2935 0.2622 0.2488 0.1556 0.2155 0.2014 0.1955 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.90656948 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403555.17156344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00619013 PAW double counting = 61547.64476124 -59924.67793097 entropy T*S EENTRO = 0.01661519 eigenvalues EBANDS = -2338.62033788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58822168 eV energy without entropy = -414.60483687 energy(sigma->0) = -414.59376008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.3449191E+00 (-0.1101491E-02) number of electron 674.0000010 magnetization 5.7835469 augmentation part 200.0292110 magnetization 4.8340014 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.311703 electrons x Angstroem Tr[quadrupol] -14414.553377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002842 eV added-field ion interaction -24.051139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35151E+00 rms(broyden)= 0.35151E+00 rms(prec ) = 0.36889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 18.2711 2.1396 2.1396 2.0272 1.4685 1.4685 1.0897 1.0897 0.7078 0.7078 0.6517 0.6517 0.6687 0.5603 0.5603 0.4650 0.4650 0.4209 0.1181 0.3267 0.3267 0.3133 0.2840 0.2664 0.2563 0.2437 0.2014 0.1955 0.1557 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.59832582 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403554.95315157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61387467 PAW double counting = 61546.89382957 -59924.05347702 entropy T*S EENTRO = 0.01626138 eigenvalues EBANDS = -2335.35627824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93314083 eV energy without entropy = -414.94940221 energy(sigma->0) = -414.93856129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) :-0.1223691E+00 (-0.7973469E-03) number of electron 674.0000010 magnetization 4.8198271 augmentation part 200.0441166 magnetization 3.9412160 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.319337 electrons x Angstroem Tr[quadrupol] -14414.570839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002983 eV added-field ion interaction -25.592951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31248E+00 rms(broyden)= 0.31248E+00 rms(prec ) = 0.32941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 19.6546 2.3552 2.3552 1.8892 1.2589 1.2589 1.2870 1.2870 1.0959 1.0959 0.5596 0.5596 0.6992 0.6992 0.6821 0.5201 0.5201 0.4333 0.1181 0.3293 0.3293 0.3216 0.3216 0.2837 0.2537 0.2427 0.2014 0.1557 0.1956 0.1842 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.05637346 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403551.70746307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44836344 PAW double counting = 61555.14660390 -59932.45615580 entropy T*S EENTRO = 0.01352111 eigenvalues EBANDS = -2336.86422757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05550996 eV energy without entropy = -415.06903108 energy(sigma->0) = -415.06001700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.2267961E+00 (-0.1371736E-02) number of electron 674.0000010 magnetization 3.8662085 augmentation part 200.0704082 magnetization 3.1197837 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.329344 electrons x Angstroem Tr[quadrupol] -14414.524173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003173 eV added-field ion interaction -26.395001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24809E+00 rms(broyden)= 0.24809E+00 rms(prec ) = 0.26231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 21.3569 2.5506 2.5506 1.7033 1.7033 1.5231 1.2381 1.2381 1.1502 1.1502 0.7290 0.7290 0.5596 0.5596 0.5912 0.5912 0.5323 0.5323 0.1181 0.3478 0.3478 0.3183 0.3183 0.2949 0.2674 0.2531 0.2412 0.2014 0.1955 0.1557 0.1845 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.25413326 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403541.81728072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11215237 PAW double counting = 61580.87055388 -59958.57763245 entropy T*S EENTRO = 0.00860950 eigenvalues EBANDS = -2345.44031645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28230605 eV energy without entropy = -415.29091555 energy(sigma->0) = -415.28517588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.3071535E+00 (-0.1592380E-02) number of electron 674.0000010 magnetization 3.4380987 augmentation part 200.1214653 magnetization 2.8452532 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.315744 electrons x Angstroem Tr[quadrupol] -14414.198536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002917 eV added-field ion interaction -25.305013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18589E+00 rms(broyden)= 0.18589E+00 rms(prec ) = 0.20013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 21.8694 2.5813 2.5813 1.9549 1.9549 1.2365 1.2365 1.3757 1.1431 1.1431 0.7506 0.7506 0.5596 0.5596 0.6342 0.6342 0.5191 0.5191 0.4166 0.1181 0.3867 0.3259 0.3259 0.3099 0.2907 0.2554 0.2554 0.2424 0.2014 0.1955 0.1557 0.1843 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.34437736 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403521.96114971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63529900 PAW double counting = 61608.53496882 -59986.78340832 entropy T*S EENTRO = 0.00502455 eigenvalues EBANDS = -2365.67204584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58945958 eV energy without entropy = -415.59448413 energy(sigma->0) = -415.59113443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.2055023E+00 (-0.7237506E-03) number of electron 674.0000010 magnetization 3.0362013 augmentation part 200.1504508 magnetization 2.5168616 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.292074 electrons x Angstroem Tr[quadrupol] -14413.763121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002496 eV added-field ion interaction -22.536562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15116E+00 rms(broyden)= 0.15116E+00 rms(prec ) = 0.16213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 22.4308 2.7063 2.7063 1.9866 1.9866 1.2496 1.2496 1.4254 1.1438 1.1438 0.8265 0.8265 0.5596 0.5596 0.6853 0.6853 0.5931 0.5088 0.5088 0.1181 0.3730 0.3254 0.3254 0.3228 0.3228 0.2848 0.2560 0.2521 0.2416 0.2014 0.1955 0.1557 0.1844 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.11324933 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403504.74848213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32380867 PAW double counting = 61618.42663204 -59996.89627784 entropy T*S EENTRO = 0.00375484 eigenvalues EBANDS = -2385.32512140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79496192 eV energy without entropy = -415.79871676 energy(sigma->0) = -415.79621353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10737 total energy-change (2. order) :-0.1898364E+00 (-0.6036509E-03) number of electron 674.0000010 magnetization 2.6250155 augmentation part 200.1650623 magnetization 2.1756229 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.253988 electrons x Angstroem Tr[quadrupol] -14413.239618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001887 eV added-field ion interaction -18.840029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12374E+00 rms(broyden)= 0.12374E+00 rms(prec ) = 0.13302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 22.8776 2.8619 2.8619 1.8884 1.8884 1.6329 1.2620 1.2620 1.1297 1.1297 0.8963 0.8963 0.5596 0.5596 0.6944 0.6944 0.6109 0.5216 0.5216 0.4242 0.1181 0.3463 0.3463 0.3219 0.3219 0.2960 0.2841 0.2516 0.2496 0.2431 0.2014 0.1955 0.1557 0.1843 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.81039114 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403486.62658293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04363204 PAW double counting = 61622.39167239 -60000.92926895 entropy T*S EENTRO = 0.00239332 eigenvalues EBANDS = -2406.98450987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98479829 eV energy without entropy = -415.98719161 energy(sigma->0) = -415.98559607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.1304210E+00 (-0.4637870E-03) number of electron 674.0000010 magnetization 1.9015569 augmentation part 200.1723681 magnetization 1.5186555 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.214069 electrons x Angstroem Tr[quadrupol] -14412.731906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction -15.240277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10229E+00 rms(broyden)= 0.10229E+00 rms(prec ) = 0.11362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 23.3690 3.1317 3.1317 2.0508 1.7747 1.7747 1.2728 1.2728 1.0280 1.0280 1.0547 1.0547 0.5596 0.5596 0.7158 0.7158 0.6263 0.6263 0.5344 0.5344 0.1181 0.3690 0.3690 0.3257 0.3257 0.3135 0.2949 0.2716 0.2542 0.2470 0.2413 0.2014 0.1955 0.1557 0.1843 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.41068962 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403469.92548610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84293838 PAW double counting = 61621.00587369 -59999.52346973 entropy T*S EENTRO = 0.00118417 eigenvalues EBANDS = -2427.23442391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11521932 eV energy without entropy = -416.11640349 energy(sigma->0) = -416.11561404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11923 total energy-change (2. order) :-0.1189223E+00 (-0.8875109E-03) number of electron 674.0000010 magnetization 1.4633154 augmentation part 200.1887940 magnetization 1.1995416 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.143891 electrons x Angstroem Tr[quadrupol] -14411.672027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction -9.385453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73093E-01 rms(broyden)= 0.73091E-01 rms(prec ) = 0.82625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 23.6640 3.3184 3.3184 2.2873 1.7454 1.7454 1.2746 1.2746 1.1230 1.1230 0.9777 0.9777 0.7590 0.7590 0.5596 0.5596 0.6843 0.6843 0.5249 0.5249 0.4273 0.1181 0.3707 0.3250 0.3250 0.3207 0.3075 0.2818 0.2626 0.2525 0.2409 0.2409 0.2014 0.1955 0.1557 0.1843 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.26624899 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403438.63398693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60983822 PAW double counting = 61618.97106902 -59997.44878756 entropy T*S EENTRO = -0.00044969 eigenvalues EBANDS = -2464.30554824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23414162 eV energy without entropy = -416.23369193 energy(sigma->0) = -416.23399172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.7454592E-01 (-0.5091320E-03) number of electron 674.0000010 magnetization 1.1191332 augmentation part 200.1995095 magnetization 0.9275138 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.085795 electrons x Angstroem Tr[quadrupol] -14410.746694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -4.828134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55982E-01 rms(broyden)= 0.55980E-01 rms(prec ) = 0.62215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 23.9559 3.5508 3.5508 2.4976 1.7226 1.7226 1.2740 1.2740 1.2256 1.2256 0.9151 0.9151 0.9573 0.5596 0.5596 0.7812 0.7027 0.7027 0.5610 0.5286 0.5286 0.1181 0.3674 0.3488 0.3251 0.3251 0.3170 0.2911 0.2751 0.2532 0.2419 0.2469 0.2014 0.1955 0.1557 0.1843 0.1728 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.82395782 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403414.19516496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46640322 PAW double counting = 61620.30571238 -59998.74855222 entropy T*S EENTRO = -0.00114013 eigenvalues EBANDS = -2493.26737821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30868754 eV energy without entropy = -416.30754741 energy(sigma->0) = -416.30830750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11539 total energy-change (2. order) :-0.6134413E-01 (-0.5387874E-03) number of electron 674.0000010 magnetization 0.7061568 augmentation part 200.2091473 magnetization 0.5670802 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.017980 electrons x Angstroem Tr[quadrupol] -14409.614410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.743596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41335E-01 rms(broyden)= 0.41333E-01 rms(prec ) = 0.44108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 24.2416 3.8296 3.8296 2.6027 1.6539 1.6539 1.2730 1.2730 1.3906 1.2199 1.2199 0.9743 0.9743 0.7362 0.7362 0.5596 0.5596 0.6604 0.6604 0.5373 0.5373 0.1181 0.3912 0.3836 0.3250 0.3250 0.3336 0.3116 0.2938 0.2698 0.2535 0.2419 0.2457 0.2014 0.1955 0.1557 0.1843 0.1728 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90870163 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403387.77956335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34981151 PAW double counting = 61624.73948047 -60003.13998783 entropy T*S EENTRO = -0.00113461 eigenvalues EBANDS = -2523.75481405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37003167 eV energy without entropy = -416.36889706 energy(sigma->0) = -416.36965347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12061 total energy-change (2. order) :-0.6400374E-01 (-0.7644565E-03) number of electron 674.0000010 magnetization 0.3554201 augmentation part 200.2205572 magnetization 0.2746707 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.055851 electrons x Angstroem Tr[quadrupol] -14408.147618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 1.809902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36261E-01 rms(broyden)= 0.36259E-01 rms(prec ) = 0.37606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 24.4162 5.0503 2.9957 2.4143 2.4143 1.6803 1.6803 1.2727 1.2727 1.1132 1.1132 0.9637 0.9637 0.8381 0.8381 0.5596 0.5596 0.6656 0.6656 0.5648 0.5322 0.5322 0.1181 0.3742 0.3742 0.3255 0.3255 0.3161 0.3102 0.2918 0.2692 0.2534 0.2417 0.2455 0.2014 0.1955 0.1557 0.1843 0.1728 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46211761 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403356.64276404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23080191 PAW double counting = 61635.58985293 -60014.00382195 entropy T*S EENTRO = -0.00124344 eigenvalues EBANDS = -2557.37645299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43403540 eV energy without entropy = -416.43279196 energy(sigma->0) = -416.43362092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.4832669E-01 (-0.3684471E-03) number of electron 674.0000010 magnetization 0.0146318 augmentation part 200.2227118 magnetization -0.0163164 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.078019 electrons x Angstroem Tr[quadrupol] -14407.471736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 2.295529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34793E-01 rms(broyden)= 0.34793E-01 rms(prec ) = 0.36513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 24.6649 6.3412 2.8444 2.8444 2.4900 1.6964 1.6964 1.2726 1.2726 1.1536 1.1536 0.9572 0.9572 0.9096 0.9096 0.5596 0.5596 0.6866 0.6866 0.6053 0.5319 0.5319 0.4402 0.1181 0.3816 0.3318 0.3318 0.3253 0.3253 0.2953 0.2939 0.2678 0.2534 0.2419 0.2452 0.2014 0.1955 0.1557 0.1843 0.1728 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94765863 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403343.17766352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15708088 PAW double counting = 61642.50984419 -60020.98235248 entropy T*S EENTRO = -0.00138053 eigenvalues EBANDS = -2571.24302382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48236209 eV energy without entropy = -416.48098157 energy(sigma->0) = -416.48190192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.4611499E-01 (-0.3150490E-03) number of electron 674.0000010 magnetization -0.2068234 augmentation part 200.2209736 magnetization -0.1804187 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.072298 electrons x Angstroem Tr[quadrupol] -14407.187670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction 1.911492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30911E-01 rms(broyden)= 0.30910E-01 rms(prec ) = 0.32439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 24.9378 7.3681 3.1061 3.1061 2.3713 1.6978 1.6978 1.2727 1.2727 1.1579 1.1579 1.0576 1.0576 0.8961 0.8961 0.5596 0.5596 0.7013 0.7013 0.5435 0.5435 0.5859 0.5544 0.1181 0.3886 0.3483 0.3483 0.3230 0.3230 0.3065 0.2916 0.2739 0.2568 0.2544 0.2418 0.2450 0.2014 0.1955 0.1557 0.1843 0.1728 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56364610 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403338.16937863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09990362 PAW double counting = 61644.70334698 -60023.22555127 entropy T*S EENTRO = -0.00143168 eigenvalues EBANDS = -2575.80648677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52847709 eV energy without entropy = -416.52704541 energy(sigma->0) = -416.52799986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.3967644E-01 (-0.2349907E-03) number of electron 674.0000010 magnetization -0.2262924 augmentation part 200.2168006 magnetization -0.1556396 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.056413 electrons x Angstroem Tr[quadrupol] -14407.105742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 1.491484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25095E-01 rms(broyden)= 0.25095E-01 rms(prec ) = 0.25967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 25.0053 7.7806 3.2150 3.2150 2.3043 1.7117 1.7117 1.2727 1.2727 1.2918 1.1474 1.1474 1.0686 0.8687 0.8687 0.5596 0.5596 0.7201 0.7201 0.6277 0.6277 0.5439 0.5254 0.5254 0.1181 0.3695 0.3695 0.3257 0.3257 0.3158 0.3106 0.2928 0.2699 0.2538 0.2506 0.2421 0.2442 0.2014 0.1955 0.1557 0.1843 0.1728 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14369847 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403337.81107815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06468015 PAW double counting = 61642.89525056 -60021.42356040 entropy T*S EENTRO = -0.00126356 eigenvalues EBANDS = -2575.74335518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56815353 eV energy without entropy = -416.56688997 energy(sigma->0) = -416.56773235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.3353211E-01 (-0.1091192E-03) number of electron 674.0000010 magnetization -0.2126067 augmentation part 200.2125674 magnetization -0.1338993 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.044471 electrons x Angstroem Tr[quadrupol] -14407.090178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.175773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19330E-01 rms(broyden)= 0.19330E-01 rms(prec ) = 0.20003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 25.1298 8.5874 3.3663 3.3663 2.1545 2.1545 1.6734 1.6734 1.2727 1.2727 1.1585 1.1585 0.9943 0.9174 0.9174 0.7757 0.7757 0.5596 0.5596 0.6832 0.6832 0.5768 0.5332 0.5332 0.1181 0.3804 0.3804 0.3252 0.3252 0.3309 0.3309 0.3033 0.2924 0.2700 0.2533 0.2471 0.2418 0.2440 0.2014 0.1955 0.1557 0.1843 0.1728 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82802256 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403339.04472874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04392078 PAW double counting = 61641.19821064 -60019.71147727 entropy T*S EENTRO = -0.00124324 eigenvalues EBANDS = -2574.22186493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60168564 eV energy without entropy = -416.60044241 energy(sigma->0) = -416.60127123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12064 total energy-change (2. order) :-0.6512258E-01 (-0.2317321E-03) number of electron 674.0000010 magnetization -0.2675002 augmentation part 200.2057031 magnetization -0.1903950 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.027735 electrons x Angstroem Tr[quadrupol] -14407.072020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.816024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13416E-01 rms(broyden)= 0.13415E-01 rms(prec ) = 0.14330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 25.2960 9.2912 2.7854 2.1696 2.0600 2.0600 1.2483 1.2483 1.3797 1.3797 1.0138 1.0138 1.0568 0.7611 0.7611 0.6761 0.6761 0.5354 0.5354 0.4607 0.1340 0.3997 0.3767 0.3524 0.3524 0.3360 0.1551 0.1672 0.1730 0.1841 0.1950 0.2012 0.3146 0.3007 0.2945 0.2694 0.2541 0.2469 0.2424 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46830845 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403341.07387263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99969868 PAW double counting = 61637.78286286 -60016.26210014 entropy T*S EENTRO = -0.00127446 eigenvalues EBANDS = -2571.88790556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66680823 eV energy without entropy = -416.66553377 energy(sigma->0) = -416.66638341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) :-0.3091714E-01 (-0.5609306E-04) number of electron 674.0000010 magnetization -0.1772466 augmentation part 200.2041091 magnetization -0.0947167 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.012499 electrons x Angstroem Tr[quadrupol] -14407.168849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.405046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13785E-01 rms(broyden)= 0.13784E-01 rms(prec ) = 0.15101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5619 25.3247 10.2187 2.6906 2.4347 2.3031 2.3031 1.2363 1.2363 1.4687 1.4687 1.0995 1.0430 0.9424 0.9424 0.7679 0.6741 0.6741 0.5767 0.5767 0.4634 0.4348 0.3821 0.3821 0.3460 0.3460 0.1442 0.1519 0.1672 0.1730 0.1840 0.1949 0.2010 0.3274 0.3105 0.3008 0.2903 0.2695 0.2533 0.2466 0.2432 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05734895 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403343.52543158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97463408 PAW double counting = 61636.34225736 -60014.82945262 entropy T*S EENTRO = -0.00130040 eigenvalues EBANDS = -2569.02325572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69772537 eV energy without entropy = -416.69642497 energy(sigma->0) = -416.69729190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.4507646E-01 (-0.8054974E-04) number of electron 674.0000010 magnetization -0.1020338 augmentation part 200.2021888 magnetization -0.0484568 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.001508 electrons x Angstroem Tr[quadrupol] -14407.178277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.048857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10696E-01 rms(broyden)= 0.10696E-01 rms(prec ) = 0.13002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5717 25.2386 11.0179 2.7249 2.7249 2.2686 2.2686 1.2489 1.2489 1.5601 1.5601 1.4288 0.9269 0.9269 0.9494 0.7212 0.7212 0.6801 0.6801 0.5716 0.5716 0.4732 0.3880 0.3880 0.3492 0.3492 0.1438 0.1518 0.3489 0.1672 0.1730 0.1840 0.1949 0.2010 0.3229 0.3056 0.2972 0.2691 0.2787 0.2533 0.2467 0.2431 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70116408 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403344.84698802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93796773 PAW double counting = 61635.32699404 -60013.80716600 entropy T*S EENTRO = -0.00146862 eigenvalues EBANDS = -2567.36077962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74280183 eV energy without entropy = -416.74133321 energy(sigma->0) = -416.74231229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.1677130E-01 (-0.2697187E-04) number of electron 674.0000010 magnetization -0.0398852 augmentation part 200.2021601 magnetization -0.0079969 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.003016 electrons x Angstroem Tr[quadrupol] -14407.191938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.178735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66545E-02 rms(broyden)= 0.66542E-02 rms(prec ) = 0.79137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 25.1150 11.3670 2.9753 2.5742 2.3199 2.3199 1.6282 1.6282 1.2457 1.2457 1.4245 0.9560 0.9560 0.9092 0.9092 0.8046 0.6722 0.6722 0.5573 0.5573 0.4747 0.1420 0.4074 0.1539 0.3715 0.3715 0.3456 0.3456 0.3503 0.1673 0.1730 0.1841 0.1951 0.2013 0.3109 0.3109 0.2970 0.2807 0.2692 0.2534 0.2465 0.2420 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47357174 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403345.94434480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92587591 PAW double counting = 61634.91889105 -60013.39751030 entropy T*S EENTRO = -0.00154727 eigenvalues EBANDS = -2566.04198402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75957312 eV energy without entropy = -416.75802586 energy(sigma->0) = -416.75905737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9793 total energy-change (2. order) :-0.5909049E-02 (-0.1194261E-04) number of electron 674.0000010 magnetization -0.0112298 augmentation part 200.2026830 magnetization 0.0038113 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.009477 electrons x Angstroem Tr[quadrupol] -14407.233966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.646445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54313E-02 rms(broyden)= 0.54310E-02 rms(prec ) = 0.73657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5729 24.9850 11.8344 3.5694 2.6603 2.2276 2.2276 1.2469 1.2469 1.5515 1.5515 1.4596 1.4596 0.9969 0.9969 0.8742 0.8742 0.6838 0.6838 0.6021 0.6021 0.5234 0.4884 0.1351 0.4267 0.1541 0.3766 0.3766 0.3423 0.3423 0.3430 0.1672 0.1730 0.1841 0.1952 0.2011 0.3153 0.3057 0.2919 0.2762 0.2692 0.2530 0.2465 0.2429 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00585977 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403347.41996918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92394254 PAW double counting = 61634.68515804 -60013.16456891 entropy T*S EENTRO = -0.00157604 eigenvalues EBANDS = -2564.10180296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76548217 eV energy without entropy = -416.76390613 energy(sigma->0) = -416.76495682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9165 total energy-change (2. order) :-0.3232463E-02 (-0.8236811E-05) number of electron 674.0000010 magnetization 0.0966007 augmentation part 200.2027687 magnetization 0.1027157 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.017119 electrons x Angstroem Tr[quadrupol] -14407.307597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.167693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49388E-02 rms(broyden)= 0.49386E-02 rms(prec ) = 0.66572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 14.0947 10.8010 3.8506 2.1043 2.0680 1.7319 1.7319 1.8774 0.9391 0.9391 1.2145 0.9582 0.9582 0.9873 0.6048 0.6048 0.5820 0.5820 0.5051 0.5000 0.1490 0.3740 0.3740 0.3128 0.3128 0.3488 0.1671 0.1723 0.1840 0.1968 0.3149 0.3149 0.2891 0.2891 0.2690 0.2283 0.2341 0.2416 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48460617 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403349.20009097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92362796 PAW double counting = 61634.45424438 -60012.93570136 entropy T*S EENTRO = -0.00159840 eigenvalues EBANDS = -2561.80127698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76871463 eV energy without entropy = -416.76711624 energy(sigma->0) = -416.76818184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.1406294E-02 (-0.7377181E-05) number of electron 674.0000010 magnetization 0.0278349 augmentation part 200.2032515 magnetization 0.0094220 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.017966 electrons x Angstroem Tr[quadrupol] -14407.357350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.118229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40204E-02 rms(broyden)= 0.40200E-02 rms(prec ) = 0.41140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 15.0087 10.5509 4.1053 2.2279 2.1970 1.7484 1.7484 1.8138 1.1731 1.1731 0.8937 0.8937 0.9595 0.9595 0.6934 0.5964 0.5964 0.6007 0.5582 0.5582 0.4256 0.1261 0.3810 0.3677 0.3677 0.1573 0.1673 0.1724 0.1840 0.1949 0.3466 0.3186 0.3144 0.2308 0.2421 0.2425 0.2466 0.2691 0.2645 0.2892 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53406917 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403350.28909984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93055154 PAW double counting = 61634.87078298 -60013.35279598 entropy T*S EENTRO = -0.00154736 eigenvalues EBANDS = -2560.76674342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76730834 eV energy without entropy = -416.76576098 energy(sigma->0) = -416.76679255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7915 total energy-change (2. order) :-0.1718015E-02 (-0.4302125E-05) number of electron 674.0000010 magnetization 0.0108359 augmentation part 200.2040181 magnetization 0.0059442 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.020745 electrons x Angstroem Tr[quadrupol] -14407.385343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.167447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23329E-02 rms(broyden)= 0.23326E-02 rms(prec ) = 0.27506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 14.9842 10.8026 4.2112 2.2517 1.8519 1.8519 1.9071 1.9071 1.3441 1.3441 0.9261 0.9261 0.9625 0.9625 0.8543 0.6221 0.6221 0.5878 0.5781 0.5089 0.4328 0.1256 0.3877 0.3766 0.3766 0.1578 0.1672 0.1731 0.1841 0.1952 0.3457 0.3457 0.3176 0.3145 0.2308 0.2422 0.2426 0.2463 0.2639 0.2694 0.2894 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48484749 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403350.55531351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92676489 PAW double counting = 61634.12039723 -60012.60170429 entropy T*S EENTRO = -0.00156541 eigenvalues EBANDS = -2560.44992732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76902636 eV energy without entropy = -416.76746094 energy(sigma->0) = -416.76850455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7273 total energy-change (2. order) :-0.6768815E-03 (-0.2027220E-05) number of electron 674.0000010 magnetization -0.0056777 augmentation part 200.2039535 magnetization -0.0072404 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.022895 electrons x Angstroem Tr[quadrupol] -14407.415008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.288432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11412E-02 rms(broyden)= 0.11407E-02 rms(prec ) = 0.13084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 15.7485 10.6376 4.2442 2.2400 1.9165 1.9165 2.0079 2.0079 0.9353 0.9353 1.2709 1.2709 0.9993 0.9993 1.1088 0.7906 0.6038 0.6038 0.5887 0.5887 0.5257 0.4347 0.1268 0.3785 0.3629 0.3629 0.3547 0.1575 0.1671 0.1729 0.1841 0.1953 0.3326 0.3180 0.3120 0.2306 0.2903 0.2893 0.2423 0.2424 0.2464 0.2691 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36386010 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403351.11448554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92673841 PAW double counting = 61634.07451047 -60012.55663905 entropy T*S EENTRO = -0.00155809 eigenvalues EBANDS = -2559.76960409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76970324 eV energy without entropy = -416.76814514 energy(sigma->0) = -416.76918387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7057 total energy-change (2. order) :-0.7636373E-03 (-0.1616310E-05) number of electron 674.0000010 magnetization -0.0189141 augmentation part 200.2039963 magnetization -0.0170020 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.023842 electrons x Angstroem Tr[quadrupol] -14407.422726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.341727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11209E-02 rms(broyden)= 0.11204E-02 rms(prec ) = 0.12442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 15.7626 10.9579 4.2791 2.2540 2.1784 1.9153 1.9153 1.8521 1.5607 1.5607 0.9839 0.9839 0.9798 0.9798 0.9620 0.8791 0.6000 0.6000 0.5998 0.5998 0.5192 0.5192 0.4169 0.1344 0.3770 0.3593 0.3349 0.3349 0.1611 0.1672 0.1727 0.1840 0.1951 0.3220 0.3180 0.3126 0.2909 0.2894 0.2303 0.2690 0.2599 0.2463 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31056400 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403351.25280181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92572288 PAW double counting = 61634.26042954 -60012.74373764 entropy T*S EENTRO = -0.00155434 eigenvalues EBANDS = -2559.57656406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77046687 eV energy without entropy = -416.76891254 energy(sigma->0) = -416.76994876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6832 total energy-change (2. order) :-0.5832132E-03 (-0.1129198E-05) number of electron 674.0000010 magnetization -0.0069063 augmentation part 200.2040020 magnetization -0.0021633 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.024727 electrons x Angstroem Tr[quadrupol] -14407.428579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.391542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13541E-02 rms(broyden)= 0.13537E-02 rms(prec ) = 0.15934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 12.4235 9.2254 3.7959 2.1726 2.1726 2.1535 1.2882 1.2882 1.3925 1.3925 1.2643 1.2643 0.8996 0.8996 0.6899 0.6899 0.6095 0.5812 0.5812 0.5105 0.1318 0.3889 0.1567 0.3598 0.3598 0.1671 0.1727 0.1840 0.3301 0.3301 0.2192 0.3128 0.2971 0.2954 0.2428 0.2460 0.2543 0.2543 0.2694 0.2808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26074709 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403351.37728462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92495064 PAW double counting = 61634.39705552 -60012.88103948 entropy T*S EENTRO = -0.00155304 eigenvalues EBANDS = -2559.40140075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77105009 eV energy without entropy = -416.76949705 energy(sigma->0) = -416.77053241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5759 total energy-change (2. order) :-0.1971704E-03 (-0.4764298E-06) number of electron 674.0000010 magnetization -0.0015193 augmentation part 200.2037282 magnetization 0.0008581 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.025901 electrons x Angstroem Tr[quadrupol] -14407.445680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.457560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66442E-03 rms(broyden)= 0.66368E-03 rms(prec ) = 0.80365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 12.2419 9.9754 3.7765 2.2928 2.2928 2.0804 1.2908 1.2908 1.4016 1.4016 1.1903 1.1903 1.2034 0.8323 0.8323 0.6363 0.6363 0.5950 0.5950 0.5179 0.4697 0.1322 0.3907 0.3677 0.1567 0.1671 0.1727 0.1840 0.3480 0.3263 0.3263 0.2186 0.3126 0.2940 0.2940 0.2428 0.2460 0.2521 0.2521 0.2685 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19472753 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403351.79601156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92588000 PAW double counting = 61634.56231227 -60013.04642219 entropy T*S EENTRO = -0.00155033 eigenvalues EBANDS = -2558.91765755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77124726 eV energy without entropy = -416.76969693 energy(sigma->0) = -416.77073048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4615 total energy-change (2. order) :-0.1280364E-03 (-0.2021945E-06) number of electron 674.0000010 magnetization -0.0008671 augmentation part 200.2036817 magnetization 0.0003525 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.026422 electrons x Angstroem Tr[quadrupol] -14407.453193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.486877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33514E-03 rms(broyden)= 0.33368E-03 rms(prec ) = 0.38622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 12.2589 10.1813 3.7715 2.3340 2.3340 2.0957 1.3151 1.3151 1.4230 1.4230 1.4718 1.1395 1.1395 0.8718 0.8718 0.6748 0.6748 0.5886 0.5886 0.6050 0.5055 0.1269 0.3914 0.3665 0.3665 0.1546 0.1671 0.1728 0.1839 0.3297 0.3297 0.2183 0.3138 0.2947 0.2981 0.2845 0.2697 0.2576 0.2576 0.2422 0.2455 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16541031 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403351.98076438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92620374 PAW double counting = 61634.61435293 -60013.09862799 entropy T*S EENTRO = -0.00154760 eigenvalues EBANDS = -2558.70387685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77137529 eV energy without entropy = -416.76982769 energy(sigma->0) = -416.77085943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3619 total energy-change (2. order) :-0.1782884E-03 (-0.1188896E-06) number of electron 674.0000010 magnetization -0.0006766 augmentation part 200.2037237 magnetization 0.0001873 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.026914 electrons x Angstroem Tr[quadrupol] -14407.453676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.594907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31689E-03 rms(broyden)= 0.31537E-03 rms(prec ) = 0.40585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 12.2569 10.1896 3.7336 2.6047 2.6047 1.9287 1.5210 1.5210 1.2594 1.2594 1.4491 1.2043 1.2043 0.8864 0.8864 0.7179 0.7179 0.6186 0.5819 0.5819 0.5761 0.4563 0.1253 0.3929 0.1543 0.1671 0.1728 0.1840 0.3588 0.3588 0.3363 0.3363 0.3141 0.2180 0.2948 0.2948 0.2782 0.2698 0.2533 0.2533 0.2398 0.2424 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05737867 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.07202099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92597737 PAW double counting = 61634.56261936 -60013.04669763 entropy T*S EENTRO = -0.00154930 eigenvalues EBANDS = -2558.50473564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77155358 eV energy without entropy = -416.77000429 energy(sigma->0) = -416.77103715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4209 total energy-change (2. order) :-0.1313717E-03 (-0.1383809E-06) number of electron 674.0000010 magnetization -0.0024109 augmentation part 200.2037787 magnetization -0.0016815 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.026471 electrons x Angstroem Tr[quadrupol] -14407.510731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.620874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79720E-03 rms(broyden)= 0.79655E-03 rms(prec ) = 0.11457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 12.2987 10.4237 3.8890 2.6497 2.6497 1.9386 1.3131 1.3131 1.5138 1.5138 1.4887 1.1733 1.1733 0.8839 0.8839 0.8848 0.6299 0.6299 0.6064 0.6064 0.0571 0.5678 0.4662 0.1507 0.3970 0.3828 0.3828 0.1671 0.1728 0.1839 0.3657 0.2185 0.3242 0.3242 0.3139 0.2946 0.2946 0.2727 0.2701 0.2357 0.2537 0.2425 0.2489 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03141324 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.24275299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92598282 PAW double counting = 61634.49657873 -60012.98051935 entropy T*S EENTRO = -0.00154637 eigenvalues EBANDS = -2559.30831560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77168495 eV energy without entropy = -416.77013859 energy(sigma->0) = -416.77116950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2507 total energy-change (2. order) :-0.5285802E-04 (-0.1301598E-07) number of electron 674.0000010 magnetization -0.0001626 augmentation part 200.2037725 magnetization 0.0010242 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.026363 electrons x Angstroem Tr[quadrupol] -14407.530797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.225067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49425E-03 rms(broyden)= 0.49328E-03 rms(prec ) = 0.69484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 11.5727 8.4837 3.2968 2.6240 2.0308 2.0308 1.6527 1.3598 1.3598 1.1221 1.1221 1.0359 0.8432 0.8432 0.6560 0.6560 0.6316 0.6316 0.5781 0.0749 0.4546 0.4546 0.4050 0.3664 0.1670 0.1727 0.1844 0.1905 0.3390 0.3288 0.3081 0.3020 0.2257 0.2910 0.2702 0.2629 0.2629 0.2402 0.2490 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42722009 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.23199040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92584634 PAW double counting = 61634.49874483 -60012.98268464 entropy T*S EENTRO = -0.00154762 eigenvalues EBANDS = -2559.71480098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77173781 eV energy without entropy = -416.77019020 energy(sigma->0) = -416.77122194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2791 total energy-change (2. order) :-0.6656234E-04 (-0.2285055E-07) number of electron 674.0000010 magnetization -0.0012666 augmentation part 200.2037257 magnetization -0.0007551 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.026955 electrons x Angstroem Tr[quadrupol] -14407.541359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.069273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43672E-03 rms(broyden)= 0.43556E-03 rms(prec ) = 0.61864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 11.6566 8.8025 3.5950 3.1956 2.2413 1.9973 1.5613 1.4077 1.4077 1.1697 1.1697 1.1442 0.8557 0.8557 0.6546 0.6546 0.6566 0.6566 0.5848 0.0534 0.4782 0.4492 0.3887 0.1670 0.1728 0.1883 0.1840 0.3582 0.3582 0.3508 0.2130 0.3063 0.2959 0.2959 0.2978 0.2702 0.2591 0.2591 0.2387 0.2498 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58301349 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.27381371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92590448 PAW double counting = 61634.52538465 -60013.00925847 entropy T*S EENTRO = -0.00155059 eigenvalues EBANDS = -2559.82895879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77180437 eV energy without entropy = -416.77025379 energy(sigma->0) = -416.77128751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3749 total energy-change (2. order) :-0.4861115E-04 (-0.7895504E-07) number of electron 674.0000010 magnetization -0.0003208 augmentation part 200.2037468 magnetization 0.0002180 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.027934 electrons x Angstroem Tr[quadrupol] -14407.552463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.071789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73886E-03 rms(broyden)= 0.73820E-03 rms(prec ) = 0.10890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 11.6791 8.8482 4.5056 3.2160 2.1702 1.9987 1.5572 1.5572 1.3768 1.1698 1.1698 1.2109 0.8695 0.8695 0.6770 0.6770 0.6771 0.0378 0.6305 0.5862 0.4686 0.4507 0.4507 0.4159 0.3733 0.1670 0.1730 0.1826 0.1826 0.2046 0.3420 0.3056 0.3056 0.3076 0.2991 0.2328 0.2725 0.2437 0.2481 0.2547 0.2600 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58049566 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.44302758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92596762 PAW double counting = 61634.46827239 -60012.95219988 entropy T*S EENTRO = -0.00155104 eigenvalues EBANDS = -2559.65728472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77185299 eV energy without entropy = -416.77030194 energy(sigma->0) = -416.77133597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2869 total energy-change (2. order) :-0.1103678E-04 (-0.2617845E-07) number of electron 674.0000010 magnetization 0.0003399 augmentation part 200.2037466 magnetization 0.0006254 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.028198 electrons x Angstroem Tr[quadrupol] -14407.556591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.072466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61051E-03 rms(broyden)= 0.60972E-03 rms(prec ) = 0.89889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 11.7773 9.2411 4.9907 3.2216 2.1800 1.9309 1.9309 1.5247 1.4242 1.1572 1.1572 1.1229 0.8828 0.8828 0.7161 0.7161 0.7286 0.6146 0.6146 0.5888 0.0449 0.4976 0.4506 0.4310 0.3936 0.3670 0.1670 0.1732 0.1795 0.1829 0.1930 0.3390 0.3047 0.3047 0.3073 0.2984 0.2321 0.2723 0.2516 0.2516 0.2434 0.2591 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57981832 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.50734635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92604833 PAW double counting = 61634.45022151 -60012.93401766 entropy T*S EENTRO = -0.00155097 eigenvalues EBANDS = -2559.59251178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77186402 eV energy without entropy = -416.77031306 energy(sigma->0) = -416.77134703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.1216104E-04 (-0.1610939E-07) number of electron 674.0000010 magnetization -0.0009707 augmentation part 200.2037388 magnetization -0.0008190 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.028451 electrons x Angstroem Tr[quadrupol] -14407.560119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -0.073117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39699E-03 rms(broyden)= 0.39578E-03 rms(prec ) = 0.58885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 11.7469 9.1128 5.5768 3.3246 2.1564 2.1260 2.1260 1.4821 1.4821 1.1962 1.1962 1.0496 1.0496 0.8820 0.8820 0.7221 0.7221 0.6251 0.6251 0.5894 0.5894 0.0472 0.5006 0.4280 0.1669 0.1723 0.1723 0.1841 0.1956 0.3747 0.3620 0.3424 0.3424 0.3079 0.3079 0.2326 0.2917 0.2917 0.2720 0.2434 0.2478 0.2556 0.2603 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57916702 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.56435615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92617374 PAW double counting = 61634.44454805 -60012.92835945 entropy T*S EENTRO = -0.00155069 eigenvalues EBANDS = -2559.53497327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77187618 eV energy without entropy = -416.77032550 energy(sigma->0) = -416.77135929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.4160679E-04 (-0.1290539E-07) number of electron 674.0000010 magnetization -0.0009217 augmentation part 200.2037443 magnetization -0.0005252 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.028881 electrons x Angstroem Tr[quadrupol] -14407.559768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -0.160394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28386E-03 rms(broyden)= 0.28216E-03 rms(prec ) = 0.41270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 10.5803 5.2360 4.6214 3.0744 2.4075 1.9718 1.7581 1.5629 1.2420 1.2420 1.0149 0.8902 0.8902 0.7386 0.6670 0.6670 0.0449 0.6361 0.5858 0.5370 0.4783 0.4204 0.3761 0.1731 0.1671 0.1891 0.1968 0.3374 0.3175 0.3175 0.3013 0.2892 0.2892 0.2324 0.2451 0.2451 0.2446 0.2727 0.2727 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49188897 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.61449999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92620732 PAW double counting = 61634.42521636 -60012.90901266 entropy T*S EENTRO = -0.00154929 eigenvalues EBANDS = -2559.39764306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77191779 eV energy without entropy = -416.77036850 energy(sigma->0) = -416.77140136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2433 total energy-change (2. order) :-0.2087720E-04 (-0.9592095E-08) number of electron 674.0000010 magnetization -0.0018570 augmentation part 200.2037375 magnetization -0.0015161 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.029136 electrons x Angstroem Tr[quadrupol] -14407.557381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.248741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20061E-03 rms(broyden)= 0.19821E-03 rms(prec ) = 0.28960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 10.6619 5.5836 4.5885 3.3832 2.5044 1.9747 1.7078 1.7078 1.2951 1.2951 1.0160 0.8901 0.8901 0.7701 0.7701 0.7324 0.0410 0.6069 0.5783 0.5783 0.5619 0.4721 0.4123 0.3672 0.1670 0.1735 0.1801 0.1994 0.1994 0.3385 0.3200 0.3200 0.3038 0.2978 0.2277 0.2729 0.2729 0.2597 0.2475 0.2475 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40354134 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.64199957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92622913 PAW double counting = 61634.42340651 -60012.90725826 entropy T*S EENTRO = -0.00155012 eigenvalues EBANDS = -2559.28178228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77193867 eV energy without entropy = -416.77038855 energy(sigma->0) = -416.77142196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2506 total energy-change (2. order) :-0.1668502E-04 (-0.1145435E-07) number of electron 674.0000010 magnetization -0.0015580 augmentation part 200.2037387 magnetization -0.0010224 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.029361 electrons x Angstroem Tr[quadrupol] -14407.550233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.425857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17566E-03 rms(broyden)= 0.17292E-03 rms(prec ) = 0.24389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 10.6808 5.6611 4.6364 3.4078 2.7585 1.9390 1.7672 1.7672 1.2686 1.1069 1.1069 1.0206 1.0206 0.7821 0.7821 0.7443 0.0338 0.5714 0.5714 0.6263 0.5762 0.5432 0.4272 0.4113 0.3670 0.1669 0.1749 0.1749 0.1913 0.1983 0.2091 0.3385 0.3194 0.3194 0.3065 0.2978 0.2735 0.2735 0.2596 0.2474 0.2474 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22642466 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.66396995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92622433 PAW double counting = 61634.42162436 -60012.90553027 entropy T*S EENTRO = -0.00154961 eigenvalues EBANDS = -2559.08265343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77195535 eV energy without entropy = -416.77040574 energy(sigma->0) = -416.77143881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2222 total energy-change (2. order) :-0.5491311E-05 (-0.3550328E-08) number of electron 674.0000010 magnetization -0.0015580 augmentation part 200.2037387 magnetization -0.0010224 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.029473 electrons x Angstroem Tr[quadrupol] -14407.546817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.515426 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13685597 Ewald energy TEWEN = 353463.35684125 -Hartree energ DENC = -403352.67807351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92624561 PAW double counting = 61634.42091931 -60012.90481431 entropy T*S EENTRO = -0.00154998 eigenvalues EBANDS = -2558.97901850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77196084 eV energy without entropy = -416.77041087 energy(sigma->0) = -416.77144418 -------------------------------------------------------------------------------------------------------- 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 -73.8979 2 -73.8903 3 -73.8909 4 -73.9003 5 -73.8986 6 -73.9011 7 -73.8948 8 -73.9046 9 -73.9080 10 -73.8887 11 -73.8997 12 -73.8872 13 -73.9039 14 -73.8965 15 -73.9021 16 -73.8922 17 -74.4113 18 -74.4241 19 -74.4096 20 -74.4121 21 -74.4099 22 -74.4252 23 -74.4093 24 -74.4298 25 -74.4146 26 -74.4123 27 -74.4147 28 -74.4115 29 -74.4231 30 -74.4187 31 -74.4198 32 -74.4226 33 -74.4413 34 -74.4120 35 -74.4372 36 -74.4179 37 -74.4101 38 -74.4016 39 -74.4139 40 -74.4139 41 -74.4144 42 -74.4141 43 -74.4160 44 -74.4127 45 -74.3993 46 -74.4140 47 -74.4385 48 -74.4048 49 -73.9183 50 -73.8827 51 -73.9273 52 -73.8953 53 -73.9596 54 -73.8690 55 -73.9074 56 -73.8990 57 -73.8987 58 -73.8964 59 -73.8964 60 -73.8956 61 -73.9098 62 -73.9337 63 -73.8832 64 -73.9050 65 -40.1926 66 -40.2931 67 -39.7907 68 -40.1961 69 -77.2836 70 -76.4317 71 -75.9586 72 -76.0772 73 -94.6778 E-fermi : -0.2463 XC(G=0): -5.1393 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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) -37.72190 E6 (eV) : -19.9456 E8 (eV) : -17.7763 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 388961.56085388396.28793************ -405.82830 -178.94691 -7.88692 Hartree399198.28998398726.29087************ -272.92923 -170.56773 30.19441 E(xc) -2991.22347 -2991.39889 -3010.10826 -0.50526 -0.17472 -0.15305 Local ************************806292.01090 656.17731 346.01135 -29.07767 n-local 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-.700E+01 0.962E-05 -.391E-04 0.410E-03 ----------------------------------------------------------------------------------------------- -.682E+02 -.444E+02 -.112E+02 0.114E-12 -.142E-12 0.143E-10 0.682E+02 0.444E+02 0.113E+02 0.660E-04 -.241E-03 -.132E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00216 6.36548 0.01791 0.002397 -0.000384 -0.010465 9.61886 8.76631 0.01592 0.001707 -0.001482 -0.006249 8.23245 6.36652 0.01665 0.001480 -0.001233 -0.009988 6.84459 8.76662 0.02500 0.000970 -0.001561 -0.007621 12.38754 3.96439 0.01926 0.002394 -0.000348 -0.010233 11.00381 1.56228 0.03024 0.000640 -0.000520 -0.005676 9.61793 3.96412 0.01993 0.001347 -0.000524 -0.010720 2.68877 1.56540 0.01970 0.001773 0.000746 -0.007046 15.16062 8.76610 0.03075 0.001902 -0.001103 -0.005715 13.77258 6.36715 0.01588 0.002684 -0.000463 -0.005299 12.38772 8.76574 0.02318 0.002019 -0.001238 -0.005439 5.45943 6.36632 0.01446 0.001435 0.000568 -0.009205 8.23120 1.56253 0.02549 0.001578 -0.001245 -0.007873 6.84683 3.96363 0.01786 0.001720 -0.000385 -0.014080 5.46002 1.56287 0.02347 0.001228 -0.000493 -0.009916 4.07342 3.96405 0.01326 0.000413 -0.000945 -0.012775 12.38811 7.16077 2.31585 0.002125 -0.000699 -0.007070 11.00365 4.75739 2.31397 0.003168 -0.000596 -0.015933 9.61854 7.16396 2.31114 0.001458 -0.001880 -0.007834 13.77444 4.76006 2.30608 -0.000207 -0.000019 -0.009546 11.00353 9.56116 2.32193 0.001972 0.000278 -0.008488 4.07633 2.36141 2.31562 -0.000518 0.001369 -0.011211 8.23378 9.56596 2.31221 -0.001564 -0.000240 -0.013432 12.39229 2.35804 2.32042 -0.005985 0.003118 -0.007946 8.23099 4.76024 2.30895 -0.002042 -0.000158 -0.014165 6.84341 7.16079 2.31226 -0.000508 0.000244 -0.006051 5.45795 4.75931 2.30375 -0.002872 0.000603 -0.018328 15.16053 7.15891 2.31613 0.000256 -0.000023 -0.004360 9.61863 2.35618 2.32018 -0.000429 0.001425 -0.009457 13.77380 9.56038 2.32541 0.001602 -0.000967 -0.006326 6.84548 2.35876 2.31812 0.002333 0.000172 -0.014235 16.54701 9.55472 2.33350 -0.001218 -0.000395 -0.007345 5.45903 3.15102 4.56571 -0.006368 -0.005575 -0.023620 4.06853 5.55290 4.55324 -0.001346 0.000075 -0.003567 2.68260 3.15210 4.57028 -0.007175 -0.001755 -0.014857 12.38380 5.55095 4.56550 -0.000791 0.001747 -0.008803 6.84635 0.75600 4.58380 -0.000649 -0.000357 -0.009361 11.00234 7.95673 4.57729 -0.001217 -0.001053 -0.010096 4.07246 0.75793 4.57862 -0.002703 -0.003233 -0.011117 13.77349 7.96143 4.57565 -0.000781 -0.000182 -0.005608 9.62096 5.55303 4.56053 -0.006515 0.004152 -0.009275 8.23887 3.15113 4.56619 0.000206 -0.000918 -0.026481 6.84348 5.55556 4.55308 -0.000126 0.008546 -0.016361 11.00447 3.14707 4.57564 0.002537 -0.000486 -0.014159 8.23089 7.97123 4.55801 0.000525 -0.001061 -0.002580 1.29934 0.75436 4.58322 -0.000567 -0.001838 -0.010488 5.45887 7.94938 4.58999 -0.000230 -0.000567 -0.005777 9.61802 0.75227 4.58817 0.000793 -0.001243 -0.008486 6.84363 3.93549 6.82716 -0.030235 -0.004158 -0.085544 5.45593 1.54301 6.88076 -0.002864 -0.005684 -0.011132 4.05267 3.93565 6.83514 -0.008293 -0.008026 -0.019574 8.23076 1.54804 6.88501 0.000124 -0.003191 -0.023592 5.45240 6.34625 6.85097 0.001280 0.003670 -0.008096 15.15291 8.75375 6.88921 -0.001389 -0.001578 -0.006760 13.75208 6.35791 6.84036 0.000143 -0.003045 -0.003344 12.38346 8.75524 6.88291 -0.000813 -0.001771 -0.007598 2.67948 1.54415 6.88024 -0.001247 -0.001002 -0.012102 12.37829 3.94920 6.87324 0.002205 -0.000231 -0.009126 10.99825 1.54885 6.88698 -0.002159 0.000079 -0.011391 9.62300 3.94722 6.86539 0.036943 -0.007096 -0.106250 9.61568 8.75647 6.87561 -0.007878 -0.009508 -0.011369 8.24469 6.37034 6.81910 0.003247 0.038318 -0.059164 6.84593 8.75542 6.88084 0.003667 -0.010154 -0.008939 11.00030 6.35310 6.87319 -0.009173 -0.002620 -0.007468 8.18836 3.96101 9.49959 -0.033018 0.513420 -0.875681 8.27506 5.44672 8.78291 0.294168 0.312515 -0.246324 5.54203 4.89050 9.60968 0.019262 0.034953 0.120953 4.68909 6.19476 9.60096 -0.080890 0.046224 0.154131 7.76872 4.88549 9.43001 -0.372915 -0.133110 -0.533238 4.73723 5.29780 9.22466 0.058147 0.092790 0.001495 8.50282 3.26339 10.90774 0.057997 -0.432823 1.073454 6.38475 4.40333 11.57221 0.430896 -0.015861 0.221958 7.84158 4.47457 11.44446 -0.356057 -0.389989 0.955364 ----------------------------------------------------------------------------------- total drift: -0.000481 0.000108 0.001100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4938589472 eV energy without entropy= -454.4923089699 energy(sigma->0) = -454.49334229 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.366 0.273 7.196 7.835 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.199 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.216 7.218 7.806 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.214 7.203 7.792 53 0.363 0.216 7.207 7.785 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.212 7.805 61 0.376 0.216 7.201 7.793 62 0.385 0.227 7.219 7.831 63 0.374 0.214 7.205 7.793 64 0.375 0.216 7.203 7.794 65 1.115 0.715 0.379 2.209 66 1.151 0.676 0.341 2.168 67 1.158 0.637 0.349 2.144 68 1.178 0.629 0.352 2.159 69 0.150 0.640 0.000 0.790 70 0.147 0.639 0.000 0.787 71 0.153 0.627 0.000 0.781 72 0.154 0.624 0.000 0.779 73 0.525 0.684 0.105 1.314 -------------------------------------------------- tot 29.43 21.49 462.39 513.31 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): 6443.373 User time (sec): 5111.581 System time (sec): 1331.792 Elapsed time (sec): 6449.068 Maximum memory used (kb): 218420. Average memory used (kb): N/A Minor page faults: 253801 Major page faults: 0 Voluntary context switches: 3383