vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 08:42:05 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 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 2 2.77 3 2.77 8 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.80 7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77 35 2.78 5 2.80 16 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.77 31 2.77 27 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 46 2.77 44 2.77 20 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 8 2.80 5 2.80 6 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.77 26 2.77 18 2.77 27 2.77 31 2.77 29 2.77 19 2.77 42 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77 33 2.77 14 2.79 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77 30 2.78 12 2.79 9 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 25 2.77 48 2.77 31 2.77 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 30 2.77 25 2.77 21 2.77 29 2.77 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.77 37 2.77 43 2.77 27 2.77 39 2.77 35 2.77 42 2.78 34 2.78 51 2.78 50 2.81 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78 53 2.78 43 2.78 55 2.79 51 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 46 2.77 39 2.77 36 2.77 44 2.77 33 2.77 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.76 44 2.77 17 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 37 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.80 40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 56 2.80 54 2.81 41 0.579 0.578 0.158- 36 2.76 43 2.76 25 2.77 42 2.77 44 2.77 18 2.77 62 2.77 38 2.78 19 2.78 45 2.78 64 2.80 60 2.82 42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 49 2.77 41 2.77 31 2.77 43 2.77 25 2.77 33 2.78 60 2.81 52 2.82 43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 53 2.77 33 2.77 42 2.77 45 2.78 47 2.78 34 2.78 49 2.79 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 48 2.77 36 2.77 46 2.77 18 2.77 35 2.77 58 2.79 59 2.80 60 2.80 45 0.328 0.829 0.157- 19 2.76 26 2.76 39 2.77 23 2.77 46 2.77 47 2.77 38 2.77 43 2.78 62 2.78 41 2.78 61 2.80 63 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.77 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77 39 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 45 2.77 28 2.77 40 2.77 34 2.77 48 2.77 43 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77 47 2.77 59 2.79 54 2.80 52 2.81 49 0.413 0.410 0.236- 52 2.76 33 2.76 42 2.77 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80 62 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80 33 2.81 51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 49 2.80 34 2.80 53 2.80 52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80 51 2.80 55 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.79 53 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 2.78 37 2.80 38 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.75 64 2.77 51 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.79 46 2.80 44 2.80 60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.80 42 2.81 41 2.82 61 0.412 0.912 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80 39 2.80 62 0.412 0.664 0.236- 66 2.25 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.78 60 2.79 43 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 45 2.80 46 2.80 64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81 38 2.81 65 0.545 0.393 0.330- 69 1.17 71 1.34 66 1.86 73 1.89 66 0.453 0.574 0.308- 69 1.00 65 1.86 62 2.25 67 0.253 0.496 0.326- 70 0.98 68 1.56 68 0.111 0.635 0.325- 70 0.98 67 1.56 53 2.71 69 0.443 0.496 0.320- 66 1.00 65 1.17 70 0.156 0.537 0.316- 68 0.98 67 0.98 71 0.589 0.353 0.374- 65 1.34 72 0.339 0.472 0.399- 73 0.458 0.489 0.385- 65 1.89 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660906600 0.663069730 0.000929400 0.411070310 0.912990200 0.000725120 0.411125460 0.663107290 0.001036230 0.161040480 0.913044850 0.000967780 0.911122500 0.412916520 0.001042930 0.911220640 0.162901540 0.001108210 0.661061440 0.413063890 0.000952360 0.161025700 0.163117570 0.000916830 0.911092550 0.913029750 0.001163880 0.910887230 0.663057560 0.000955870 0.660964440 0.913005700 0.000942690 0.161126620 0.663024160 0.001022270 0.661101660 0.162915390 0.001020080 0.411167040 0.412952200 0.001071230 0.411029880 0.162911170 0.001020920 0.161089600 0.412898340 0.000990250 0.744457370 0.746024230 0.079906720 0.744459130 0.495958840 0.079987420 0.494517960 0.746164310 0.079994590 0.994687350 0.495966330 0.079932750 0.494530140 0.996040640 0.079945580 0.244756150 0.246279450 0.080115350 0.244645980 0.996197750 0.079764250 0.994974370 0.246251240 0.080160380 0.494507300 0.496053150 0.080069480 0.244663180 0.745871320 0.080021600 0.244628230 0.495919370 0.079923190 0.994686380 0.745781640 0.079948400 0.744598490 0.246090710 0.080048840 0.744376710 0.996196120 0.080080210 0.494386660 0.246118080 0.080090500 0.994863980 0.995610580 0.080230190 0.328528560 0.328850230 0.157811790 0.077883880 0.578876010 0.157197460 0.078317910 0.328751270 0.157924370 0.827677010 0.578512170 0.157440920 0.578307110 0.079260260 0.157892470 0.578149390 0.828826870 0.157638750 0.328263900 0.078723290 0.157626080 0.827769400 0.829572970 0.157469550 0.578505260 0.578127450 0.157857510 0.579126240 0.328304700 0.157831770 0.328898300 0.578563870 0.157453380 0.828110320 0.328649540 0.157802400 0.327907500 0.829354780 0.157459340 0.077915580 0.079007300 0.157638570 0.078174990 0.828968370 0.157826180 0.827849180 0.079200250 0.157925640 0.413251770 0.409687310 0.235658710 0.412185240 0.160403120 0.236815700 0.160421680 0.411030370 0.235878320 0.662241810 0.161251040 0.237710530 0.161824860 0.662804060 0.235160050 0.910854600 0.912331750 0.236963940 0.909060110 0.662901880 0.235557280 0.661210860 0.912041440 0.236754400 0.161839370 0.160690660 0.236772390 0.910721190 0.411458970 0.236832430 0.911718040 0.161418320 0.236858870 0.663147180 0.410583540 0.237397890 0.411897010 0.911508180 0.236780110 0.412417860 0.663956510 0.235953850 0.161985580 0.912202970 0.236868340 0.661492790 0.661178620 0.236891550 0.544896610 0.393493920 0.330443180 0.453259000 0.574057450 0.307547700 0.253327830 0.495510230 0.326141390 0.110996750 0.635274210 0.324521830 0.442804810 0.495709170 0.319894350 0.156451610 0.536987060 0.315550680 0.588641700 0.353245070 0.373860590 0.339303190 0.471913790 0.398597780 0.458056700 0.488600820 0.385487840 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66090660 0.66306973 0.00092940 0.41107031 0.91299020 0.00072512 0.41112546 0.66310729 0.00103623 0.16104048 0.91304485 0.00096778 0.91112250 0.41291652 0.00104293 0.91122064 0.16290154 0.00110821 0.66106144 0.41306389 0.00095236 0.16102570 0.16311757 0.00091683 0.91109255 0.91302975 0.00116388 0.91088723 0.66305756 0.00095587 0.66096444 0.91300570 0.00094269 0.16112662 0.66302416 0.00102227 0.66110166 0.16291539 0.00102008 0.41116704 0.41295220 0.00107123 0.41102988 0.16291117 0.00102092 0.16108960 0.41289834 0.00099025 0.74445737 0.74602423 0.07990672 0.74445913 0.49595884 0.07998742 0.49451796 0.74616431 0.07999459 0.99468735 0.49596633 0.07993275 0.49453014 0.99604064 0.07994558 0.24475615 0.24627945 0.08011535 0.24464598 0.99619775 0.07976425 0.99497437 0.24625124 0.08016038 0.49450730 0.49605315 0.08006948 0.24466318 0.74587132 0.08002160 0.24462823 0.49591937 0.07992319 0.99468638 0.74578164 0.07994840 0.74459849 0.24609071 0.08004884 0.74437671 0.99619612 0.08008021 0.49438666 0.24611808 0.08009050 0.99486398 0.99561058 0.08023019 0.32852856 0.32885023 0.15781179 0.07788388 0.57887601 0.15719746 0.07831791 0.32875127 0.15792437 0.82767701 0.57851217 0.15744092 0.57830711 0.07926026 0.15789247 0.57814939 0.82882687 0.15763875 0.32826390 0.07872329 0.15762608 0.82776940 0.82957297 0.15746955 0.57850526 0.57812745 0.15785751 0.57912624 0.32830470 0.15783177 0.32889830 0.57856387 0.15745338 0.82811032 0.32864954 0.15780240 0.32790750 0.82935478 0.15745934 0.07791558 0.07900730 0.15763857 0.07817499 0.82896837 0.15782618 0.82784918 0.07920025 0.15792564 0.41325177 0.40968731 0.23565871 0.41218524 0.16040312 0.23681570 0.16042168 0.41103037 0.23587832 0.66224181 0.16125104 0.23771053 0.16182486 0.66280406 0.23516005 0.91085460 0.91233175 0.23696394 0.90906011 0.66290188 0.23555728 0.66121086 0.91204144 0.23675440 0.16183937 0.16069066 0.23677239 0.91072119 0.41145897 0.23683243 0.91171804 0.16141832 0.23685887 0.66314718 0.41058354 0.23739789 0.41189701 0.91150818 0.23678011 0.41241786 0.66395651 0.23595385 0.16198558 0.91220297 0.23686834 0.66149279 0.66117862 0.23689155 0.54489661 0.39349392 0.33044318 0.45325900 0.57405745 0.30754770 0.25332783 0.49551023 0.32614139 0.11099675 0.63527421 0.32452183 0.44280481 0.49570917 0.31989435 0.15645161 0.53698706 0.31555068 0.58864170 0.35324507 0.37386059 0.33930319 0.47191379 0.39859778 0.45805670 0.48860082 0.38548784 position of ions in cartesian coordinates (Angst): 11.00309817 6.36648817 0.02700131 9.61860988 8.76610867 0.02106648 8.23400809 6.36684881 0.03010498 6.84685733 8.76663340 0.02811634 12.39050499 3.96463301 0.03029963 11.00564770 1.56410507 0.03219617 9.61892018 3.96604799 0.02766835 2.68950966 1.56617929 0.02663612 15.16252524 8.76648842 0.03381352 13.77454073 6.36637132 0.02777033 12.38924680 8.76625750 0.02738742 5.46183535 6.36605063 0.02969941 8.23268059 1.56423805 0.02963578 6.84774704 3.96497560 0.03112182 5.46013660 1.56419754 0.02966019 4.07486513 3.96445846 0.02876915 12.38927119 7.16297883 2.32148294 11.00306591 4.76196688 2.32382747 9.61899470 7.16432381 2.32403577 13.77736245 4.76203879 2.32223917 11.00430649 9.56352050 2.32261191 4.07882437 2.36466111 2.32754414 8.23473695 9.56502900 2.31734384 12.39626169 2.36439025 2.32885237 8.23239799 4.76287240 2.32621151 6.84725579 7.16151066 2.32482048 5.46127236 4.76158790 2.32196143 15.16219019 7.16064959 2.32269384 9.61947968 2.36284892 2.32561187 13.77519209 9.56501335 2.32652324 6.84555809 2.36311171 2.32682219 16.54907327 9.55939126 2.33088052 5.46532755 3.15746747 4.58481311 4.07246050 5.55809910 4.56696534 2.69071874 3.15651730 4.58808383 12.38332434 5.55460568 4.57403845 6.85100780 0.76102027 4.58715706 11.00444363 7.95801139 4.57978588 4.07582730 0.75586454 4.57941779 13.77609146 7.96517510 4.57487022 9.61864961 5.55091178 4.58614139 8.24065462 3.15222954 4.58539358 6.85370171 5.55510208 4.57440044 11.00302760 3.15554053 4.58454031 8.23296349 7.96308014 4.57457359 1.30181513 0.75859147 4.57978065 5.46206231 7.95937001 4.58523118 9.61732289 0.76044409 4.58812073 6.85276148 3.93362764 6.84645389 5.45904272 1.54011640 6.88006724 4.05710497 3.94652308 6.85283409 8.23609508 1.54825774 6.90606421 5.46835656 6.36393733 6.83196662 15.15601778 8.75978654 6.88437397 13.75342063 6.36487656 6.84350711 12.38663351 8.75699912 6.87828633 2.68507728 1.54287723 6.87880898 12.37797585 3.95063829 6.88055329 11.00294017 1.54986388 6.88132143 9.62829488 3.94223282 6.89698127 9.61955991 8.75187901 6.87903327 8.25304441 6.37500263 6.85502842 6.85266864 8.75855006 6.88159656 10.99911393 6.34833061 6.88227087 8.22252730 3.77814621 9.60017135 8.20749513 5.51183352 8.93500243 5.55545590 4.75765953 9.47519397 4.75222010 6.09960848 9.42814185 7.65727087 4.75956966 9.29370240 4.71132372 5.15590082 9.16750831 8.48440724 3.39169541 10.86155182 6.37785037 4.53109745 11.58022686 7.78696225 4.69131858 11.19935148 -------------------------------------------------------------------------------------------------------- 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 4623 (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) : 0.4232075E+04 (-0.2538782E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14445.743080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072174 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404937.98001080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31670883 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00357438 eigenvalues EBANDS = 2476.78839674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.07542395 eV energy without entropy = 4232.07184957 energy(sigma->0) = 4232.07423249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4333854E+04 (-0.3931042E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14445.743080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072174 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404937.98001080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31670883 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00126964 eigenvalues EBANDS = -1857.06115343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.77897023 eV energy without entropy = -101.77770059 energy(sigma->0) = -101.77854702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3233993E+03 (-0.3027476E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14445.743080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072174 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404937.98001080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31670883 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00793978 eigenvalues EBANDS = -2180.46962299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.17823037 eV energy without entropy = -425.18617015 energy(sigma->0) = -425.18087697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8594309E+01 (-0.8485995E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14445.743080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072174 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404937.98001080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31670883 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01166591 eigenvalues EBANDS = -2189.06765790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.77253916 eV energy without entropy = -433.78420507 energy(sigma->0) = -433.77642780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2932323E+00 (-0.2922963E+00) number of electron 674.0000009 magnetization 69.7846187 augmentation part 188.7055680 magnetization 54.6218726 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14445.743080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99441E+01 rms(broyden)= 0.99438E+01 rms(prec ) = 0.10012E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072174 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404937.98001080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31670883 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01205583 eigenvalues EBANDS = -2189.36128012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.06577146 eV energy without entropy = -434.07782729 energy(sigma->0) = -434.06979007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9686 total energy-change (2. order) : 0.5581306E+02 (-0.1125564E+02) number of electron 674.0000010 magnetization 66.5201955 augmentation part 198.4895884 magnetization 47.9548252 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.120034 electrons x Angstroem Tr[quadrupol] -14436.164179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction 0.649769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68211E+01 rms(broyden)= 0.68210E+01 rms(prec ) = 0.70224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0570 1.0570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30164037 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404205.41678178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.83242220 PAW double counting = 52069.98387883 -50361.14632566 entropy T*S EENTRO = 0.00003891 eigenvalues EBANDS = -2784.24168925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.25270703 eV energy without entropy = -378.25274593 energy(sigma->0) = -378.25272000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) :-0.1327818E+03 (-0.1697501E+02) number of electron 674.0000009 magnetization 63.4919284 augmentation part 193.7988621 magnetization 53.3129480 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.657830 electrons x Angstroem Tr[quadrupol] -14457.972642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080406 eV added-field ion interaction -38.652345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92121E+01 rms(broyden)= 0.92118E+01 rms(prec ) = 0.10536E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 1.3884 0.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.91954177 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -405010.33181281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.02863411 PAW double counting = 57164.29854077 -55500.93577510 entropy T*S EENTRO = 0.01347719 eigenvalues EBANDS = -2013.46126458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -511.03454929 eV energy without entropy = -511.04802647 energy(sigma->0) = -511.03904168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) : 0.8164827E+02 (-0.7453067E+01) number of electron 674.0000010 magnetization 62.1264201 augmentation part 200.4579745 magnetization 49.0467166 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.967466 electrons x Angstroem Tr[quadrupol] -14448.620217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.113246 eV added-field ion interaction 51.741708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58611E+01 rms(broyden)= 0.58604E+01 rms(prec ) = 0.75193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8250 1.6787 0.5347 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.28075491 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404416.81418489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.86980181 PAW double counting = 60306.65003101 -58677.80211208 entropy T*S EENTRO = 0.00918837 eigenvalues EBANDS = -2587.01386477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.38627628 eV energy without entropy = -429.39546465 energy(sigma->0) = -429.38933907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.4166053E+02 (-0.4248380E+01) number of electron 674.0000010 magnetization 59.7941228 augmentation part 198.6883689 magnetization 46.2072062 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.637291 electrons x Angstroem Tr[quadrupol] -14439.507552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.203481 eV added-field ion interaction -61.488492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77004E+01 rms(broyden)= 0.76999E+01 rms(prec ) = 0.10891E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8150 2.1072 0.7346 0.2994 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.96031939 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404299.09205562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.16346609 PAW double counting = 61044.81868773 -59422.70542507 entropy T*S EENTRO = -0.01186122 eigenvalues EBANDS = -2626.61404454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -471.04680388 eV energy without entropy = -471.03494266 energy(sigma->0) = -471.04285014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) : 0.8140136E+02 (-0.4271056E+01) number of electron 674.0000010 magnetization 57.9072473 augmentation part 201.4306015 magnetization 40.9328572 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.959754 electrons x Angstroem Tr[quadrupol] -14450.625906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026948 eV added-field ion interaction 22.376694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39793E+01 rms(broyden)= 0.39788E+01 rms(prec ) = 0.45413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7534 2.2491 0.7256 0.4353 0.2542 0.1028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.00203794 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404491.26544609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.39021201 PAW double counting = 62116.30130896 -60504.15506760 entropy T*S EENTRO = 0.01875910 eigenvalues EBANDS = -2428.37136149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.64544781 eV energy without entropy = -389.66420691 energy(sigma->0) = -389.65170085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.1436612E+02 (-0.7384146E+00) number of electron 674.0000010 magnetization 56.7272201 augmentation part 201.2238860 magnetization 41.2728795 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.334343 electrons x Angstroem Tr[quadrupol] -14449.998855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003270 eV added-field ion interaction 6.797657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24048E+01 rms(broyden)= 0.24047E+01 rms(prec ) = 0.27667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 2.0078 0.8121 0.8121 0.3097 0.3097 0.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.44667963 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404520.49539587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.82742125 PAW double counting = 62559.76021170 -60949.62773980 entropy T*S EENTRO = -0.00878753 eigenvalues EBANDS = -2366.61582543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.27932667 eV energy without entropy = -375.27053914 energy(sigma->0) = -375.27639750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.3217748E+00 (-0.4232401E+00) number of electron 674.0000010 magnetization 55.8112986 augmentation part 201.0537984 magnetization 40.6916658 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.217801 electrons x Angstroem Tr[quadrupol] -14447.812514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction 1.828844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20335E+01 rms(broyden)= 0.20335E+01 rms(prec ) = 0.22810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 1.9216 0.8733 0.8733 0.4405 0.1050 0.2574 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47974899 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404494.10375681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24940786 PAW double counting = 62061.84244915 -60444.51641598 entropy T*S EENTRO = -0.01039696 eigenvalues EBANDS = -2395.33269744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.95755183 eV energy without entropy = -374.94715487 energy(sigma->0) = -374.95408618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) : 0.4719677E+00 (-0.1699561E+00) number of electron 674.0000010 magnetization 54.7816064 augmentation part 200.9118237 magnetization 38.4983083 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.065624 electrons x Angstroem Tr[quadrupol] -14447.445624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 0.551035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12394E+01 rms(broyden)= 0.12394E+01 rms(prec ) = 0.12715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 1.9296 0.9222 0.9222 0.5829 0.2796 0.2796 0.1050 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20320106 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404490.12587692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.70661378 PAW double counting = 61967.47491019 -60348.33079953 entropy T*S EENTRO = -0.01351755 eigenvalues EBANDS = -2397.83422452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.48558414 eV energy without entropy = -374.47206659 energy(sigma->0) = -374.48107829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.2912657E+01 (-0.9519587E-01) number of electron 674.0000010 magnetization 53.4990875 augmentation part 200.8648972 magnetization 37.3683316 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.112882 electrons x Angstroem Tr[quadrupol] -14447.500586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -1.958250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11193E+01 rms(broyden)= 0.11192E+01 rms(prec ) = 0.11988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6285 1.9420 0.9462 0.9462 0.5543 0.3408 0.3408 0.1050 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69366961 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404499.14515048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25776478 PAW double counting = 61983.35651047 -60363.76403876 entropy T*S EENTRO = -0.01735072 eigenvalues EBANDS = -2387.21375587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.39824160 eV energy without entropy = -377.38089088 energy(sigma->0) = -377.39245803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.3075119E+01 (-0.7888318E-01) number of electron 674.0000010 magnetization 50.3628308 augmentation part 200.7318594 magnetization 34.3355999 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.165306 electrons x Angstroem Tr[quadrupol] -14448.127549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction -3.854107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10544E+01 rms(broyden)= 0.10544E+01 rms(prec ) = 0.11255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.0094 1.2383 1.2383 0.7416 0.7416 0.1050 0.3483 0.2758 0.2758 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79738576 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404523.06340859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.32132746 PAW double counting = 61977.48279736 -60357.01547357 entropy T*S EENTRO = -0.00824737 eigenvalues EBANDS = -2363.42185082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.47336041 eV energy without entropy = -380.46511303 energy(sigma->0) = -380.47061128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.7032920E+01 (-0.2262668E+00) number of electron 674.0000010 magnetization 48.0218924 augmentation part 200.4195749 magnetization 32.7565889 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.021914 electrons x Angstroem Tr[quadrupol] -14449.994968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.510916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12671E+01 rms(broyden)= 0.12671E+01 rms(prec ) = 0.14468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7262 2.1299 1.3879 1.3879 0.9265 0.5960 0.4362 0.1050 0.2953 0.2953 0.2144 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16319464 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404582.21713178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.23448555 PAW double counting = 61949.60205479 -60327.32530920 entropy T*S EENTRO = -0.00426715 eigenvalues EBANDS = -2313.39341632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.50628009 eV energy without entropy = -387.50201294 energy(sigma->0) = -387.50485770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) :-0.2535266E+01 (-0.7299692E-01) number of electron 674.0000010 magnetization 45.9457548 augmentation part 200.2927294 magnetization 30.9377009 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.085726 electrons x Angstroem Tr[quadrupol] -14450.596911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 1.998705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10323E+01 rms(broyden)= 0.10323E+01 rms(prec ) = 0.12307E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.1671 1.4431 1.4431 0.8963 0.5264 0.4922 0.4922 0.1050 0.2806 0.2806 0.2597 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.65078274 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404606.85590707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.79692628 PAW double counting = 61982.07844637 -60359.64268921 entropy T*S EENTRO = -0.00679801 eigenvalues EBANDS = -2291.49641634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04154588 eV energy without entropy = -390.03474787 energy(sigma->0) = -390.03927987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.1598660E+01 (-0.6097306E-01) number of electron 674.0000010 magnetization 42.3302671 augmentation part 200.2071918 magnetization 27.7923326 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.005895 electrons x Angstroem Tr[quadrupol] -14450.545068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.137434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76842E+00 rms(broyden)= 0.76840E+00 rms(prec ) = 0.81792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7462 2.1314 2.1314 0.8490 0.8490 0.8672 0.8672 0.6117 0.1050 0.2918 0.2918 0.2708 0.2306 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51485752 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404613.57100608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.87479338 PAW double counting = 61951.14038496 -60328.30068428 entropy T*S EENTRO = -0.00808727 eigenvalues EBANDS = -2283.72457390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.64020630 eV energy without entropy = -391.63211903 energy(sigma->0) = -391.63751055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11997 total energy-change (2. order) :-0.4673063E+01 (-0.1529357E+00) number of electron 674.0000010 magnetization 40.8000071 augmentation part 200.0902538 magnetization 27.3699735 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.114138 electrons x Angstroem Tr[quadrupol] -14450.659160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -1.980043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70760E+00 rms(broyden)= 0.70758E+00 rms(prec ) = 0.79265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7398 2.3149 2.3149 0.8727 0.8727 0.8652 0.8652 0.5384 0.1050 0.3247 0.3017 0.3017 0.2573 0.2177 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.67186835 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404622.46657517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.09364283 PAW double counting = 61778.14711069 -60153.44810882 entropy T*S EENTRO = -0.01005431 eigenvalues EBANDS = -2276.73526226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.31326932 eV energy without entropy = -396.30321501 energy(sigma->0) = -396.30991788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.1906539E+01 (-0.3665149E-01) number of electron 674.0000010 magnetization 40.1467230 augmentation part 200.0373269 magnetization 27.2650489 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.147382 electrons x Angstroem Tr[quadrupol] -14450.739060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000635 eV added-field ion interaction -6.074616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61252E+00 rms(broyden)= 0.61251E+00 rms(prec ) = 0.67484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 2.3173 2.3173 0.8778 0.8778 0.8856 0.8856 0.4882 0.1050 0.3093 0.3093 0.2709 0.2709 0.2294 0.2294 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57704132 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404628.47250714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.71737830 PAW double counting = 61706.05423222 -60080.59038755 entropy T*S EENTRO = -0.01777222 eigenvalues EBANDS = -2267.92190269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.21980839 eV energy without entropy = -398.20203617 energy(sigma->0) = -398.21388432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) :-0.7331848E+00 (-0.8207796E-02) number of electron 674.0000010 magnetization 36.3532296 augmentation part 200.0312362 magnetization 23.7828657 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.156188 electrons x Angstroem Tr[quadrupol] -14450.765072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000714 eV added-field ion interaction -7.835604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58752E+00 rms(broyden)= 0.58752E+00 rms(prec ) = 0.64020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7613 2.3962 2.3962 1.0499 1.0499 0.9196 0.9196 0.6053 0.6053 0.5742 0.1050 0.2944 0.2944 0.3010 0.2510 0.2150 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.81597522 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404628.70758571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.12326716 PAW double counting = 61697.28005912 -60071.83243724 entropy T*S EENTRO = -0.02094408 eigenvalues EBANDS = -2266.04543701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.95299317 eV energy without entropy = -398.93204909 energy(sigma->0) = -398.94601181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12996 total energy-change (2. order) :-0.3381405E+01 (-0.1095532E+00) number of electron 674.0000010 magnetization 31.0090330 augmentation part 200.0319295 magnetization 20.1489393 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.153189 electrons x Angstroem Tr[quadrupol] -14451.152935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000687 eV added-field ion interaction -7.685128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57846E+00 rms(broyden)= 0.57845E+00 rms(prec ) = 0.61466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8179 3.4888 2.0010 1.3157 1.3157 0.9559 0.9559 0.6335 0.6335 0.6689 0.1050 0.3256 0.2966 0.2966 0.2622 0.2339 0.2034 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96647791 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404627.34737945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.42771210 PAW double counting = 61684.87332335 -60060.00431332 entropy T*S EENTRO = -0.01686035 eigenvalues EBANDS = -2267.66746750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.33439788 eV energy without entropy = -402.31753754 energy(sigma->0) = -402.32877777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13910 total energy-change (2. order) :-0.3800916E+01 (-0.1622316E+00) number of electron 674.0000010 magnetization 25.9942391 augmentation part 199.9920011 magnetization 17.1635652 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.133322 electrons x Angstroem Tr[quadrupol] -14451.555775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000520 eV added-field ion interaction -6.688490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51481E+00 rms(broyden)= 0.51479E+00 rms(prec ) = 0.53621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 5.2416 1.9855 1.4752 1.4752 0.9341 0.9341 0.7252 0.6754 0.6754 0.4595 0.1050 0.3233 0.2884 0.2884 0.2490 0.2171 0.2027 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.96328282 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404622.46468756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.28881355 PAW double counting = 61667.91095079 -60043.79854529 entropy T*S EENTRO = -0.01735127 eigenvalues EBANDS = -2273.45188665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.13531426 eV energy without entropy = -406.11796299 energy(sigma->0) = -406.12953050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13584 total energy-change (2. order) :-0.3327755E+01 (-0.1226780E+00) number of electron 674.0000010 magnetization 21.9419126 augmentation part 199.9448321 magnetization 15.2950514 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.120509 electrons x Angstroem Tr[quadrupol] -14451.636970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -4.966993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57663E+00 rms(broyden)= 0.57662E+00 rms(prec ) = 0.60233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 6.4290 1.9611 1.5597 1.5597 0.9921 0.9921 0.6854 0.6854 0.6729 0.4062 0.4062 0.1050 0.2914 0.2914 0.2562 0.2562 0.2157 0.2045 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68487477 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404607.71854348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46752627 PAW double counting = 61620.38354570 -59996.68476082 entropy T*S EENTRO = -0.02939466 eigenvalues EBANDS = -2290.00042674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46306960 eV energy without entropy = -409.43367494 energy(sigma->0) = -409.45327138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12309 total energy-change (2. order) :-0.1744515E+01 (-0.5533049E-01) number of electron 674.0000010 magnetization 21.3742577 augmentation part 199.9535179 magnetization 16.7051009 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.118750 electrons x Angstroem Tr[quadrupol] -14451.447486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -4.540175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60629E+00 rms(broyden)= 0.60629E+00 rms(prec ) = 0.62794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 6.4135 1.9632 1.5559 1.5559 0.9884 0.9884 0.6853 0.6853 0.6757 0.4077 0.4077 0.1050 0.2915 0.2915 0.2563 0.2563 0.2157 0.2045 0.1871 0.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11170535 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404588.83693322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81968600 PAW double counting = 61583.94632309 -59960.67550546 entropy T*S EENTRO = -0.02611092 eigenvalues EBANDS = -2308.98085928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20758508 eV energy without entropy = -411.18147416 energy(sigma->0) = -411.19888144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10535 total energy-change (2. order) :-0.5235702E+00 (-0.2354525E-02) number of electron 674.0000010 magnetization 22.1878401 augmentation part 199.9563859 magnetization 17.8283628 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117834 electrons x Angstroem Tr[quadrupol] -14451.379213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction -4.505159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61115E+00 rms(broyden)= 0.61115E+00 rms(prec ) = 0.63324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 6.2742 1.9682 1.5128 1.5128 0.7708 0.9591 0.9591 0.6909 0.6909 0.6593 0.4674 0.4674 0.1050 0.3020 0.3020 0.2698 0.2698 0.2329 0.2124 0.2040 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14672777 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404585.37593053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28236326 PAW double counting = 61581.03031347 -59957.85019913 entropy T*S EENTRO = -0.02325337 eigenvalues EBANDS = -2312.37528609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73115526 eV energy without entropy = -411.70790189 energy(sigma->0) = -411.72340414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.1879584E+00 (-0.1139861E-02) number of electron 674.0000010 magnetization 24.3252755 augmentation part 199.9613018 magnetization 19.4837329 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.121552 electrons x Angstroem Tr[quadrupol] -14451.448630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -4.647340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58995E+00 rms(broyden)= 0.58995E+00 rms(prec ) = 0.61087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 6.1163 2.0902 1.9650 1.4997 1.4997 0.9634 0.9634 0.6944 0.6944 0.6485 0.5470 0.5470 0.1050 0.3345 0.3345 0.2870 0.2870 0.2486 0.2486 0.2137 0.2043 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.00452025 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404589.62189331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47887362 PAW double counting = 61587.96346459 -59964.72729452 entropy T*S EENTRO = -0.02816930 eigenvalues EBANDS = -2308.04680759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54319690 eV energy without entropy = -411.51502760 energy(sigma->0) = -411.53380713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11608 total energy-change (2. order) : 0.3081679E+00 (-0.4473090E-02) number of electron 674.0000010 magnetization 26.8938106 augmentation part 199.9670561 magnetization 20.7765218 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.124286 electrons x Angstroem Tr[quadrupol] -14451.556082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction -4.751867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55200E+00 rms(broyden)= 0.55200E+00 rms(prec ) = 0.57175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 6.1580 3.2180 1.9634 1.5228 1.5228 0.9976 0.9976 0.6838 0.6838 0.6617 0.6079 0.6079 0.4180 0.1050 0.3326 0.2906 0.2906 0.2536 0.2536 0.2043 0.2124 0.2313 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89997357 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404595.92150700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85373710 PAW double counting = 61615.14113915 -59991.98990559 entropy T*S EENTRO = -0.03230446 eigenvalues EBANDS = -2301.62027108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23502895 eV energy without entropy = -411.20272449 energy(sigma->0) = -411.22426079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12019 total energy-change (2. order) : 0.4949047E-01 (-0.5427015E-02) number of electron 674.0000010 magnetization 32.5818489 augmentation part 199.9927040 magnetization 24.9040616 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.120754 electrons x Angstroem Tr[quadrupol] -14451.537215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -4.616798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50311E+00 rms(broyden)= 0.50311E+00 rms(prec ) = 0.52046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1127 6.6236 5.9993 1.9192 1.6631 1.6631 1.1214 1.1214 0.7282 0.7282 0.6416 0.6416 0.6689 0.5551 0.1050 0.3544 0.2937 0.2937 0.3030 0.2525 0.2478 0.2136 0.2042 0.1843 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03506836 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404595.56045164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03764784 PAW double counting = 61648.55637221 -60025.75973452 entropy T*S EENTRO = -0.02369953 eigenvalues EBANDS = -2301.90485056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18553848 eV energy without entropy = -411.16183895 energy(sigma->0) = -411.17763864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14969 total energy-change (2. order) : 0.1713523E+00 (-0.2863991E-01) number of electron 674.0000010 magnetization 35.3377750 augmentation part 200.0843828 magnetization 25.5024728 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.106362 electrons x Angstroem Tr[quadrupol] -14451.121243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -4.066544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60181E+00 rms(broyden)= 0.60180E+00 rms(prec ) = 0.61372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 7.2313 6.3872 1.7751 1.7464 1.7464 1.1298 1.1298 0.7403 0.7403 0.6426 0.6426 0.6301 0.5592 0.1050 0.3655 0.2948 0.2948 0.2989 0.2569 0.2458 0.2139 0.2040 0.1859 0.1802 0.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58541717 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404576.78132074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65400541 PAW double counting = 61711.46105863 -60089.88150742 entropy T*S EENTRO = -0.00479365 eigenvalues EBANDS = -2320.48115495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01418618 eV energy without entropy = -411.00939253 energy(sigma->0) = -411.01258830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) : 0.1879020E+00 (-0.3322221E-02) number of electron 674.0000010 magnetization 27.0367651 augmentation part 200.0924222 magnetization 16.8252348 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109248 electrons x Angstroem Tr[quadrupol] -14451.090957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -4.176904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74225E+00 rms(broyden)= 0.74225E+00 rms(prec ) = 0.75359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 8.0049 3.8891 1.9922 1.6561 1.6561 1.1402 1.1402 0.7337 0.7178 0.7178 0.6446 0.6446 0.6141 0.6141 0.4422 0.1050 0.2921 0.2921 0.3038 0.3038 0.2475 0.2475 0.2133 0.2043 0.1840 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47503903 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404576.75909106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04614501 PAW double counting = 61750.47235947 -60129.27706810 entropy T*S EENTRO = 0.00577838 eigenvalues EBANDS = -2320.22355624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82628415 eV energy without entropy = -410.83206253 energy(sigma->0) = -410.82821028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14795 total energy-change (2. order) :-0.1419631E+01 (-0.2608365E-01) number of electron 674.0000010 magnetization 21.8192879 augmentation part 200.0914737 magnetization 13.5239441 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.090030 electrons x Angstroem Tr[quadrupol] -14450.789913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction -3.173502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45249E+00 rms(broyden)= 0.45247E+00 rms(prec ) = 0.46003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 10.0749 2.1220 2.1220 1.9310 1.7466 1.7466 1.1933 1.1933 0.7278 0.7278 0.6849 0.6849 0.6115 0.6115 0.5369 0.1050 0.3447 0.3210 0.2920 0.2920 0.2808 0.2491 0.2491 0.2134 0.2043 0.1841 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47855303 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404557.53886656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08271826 PAW double counting = 61647.05483562 -60025.23114233 entropy T*S EENTRO = -0.01120167 eigenvalues EBANDS = -2340.51492062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24591489 eV energy without entropy = -412.23471323 energy(sigma->0) = -412.24218101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14190 total energy-change (2. order) :-0.4532495E+00 (-0.1580486E-01) number of electron 674.0000010 magnetization 17.2114030 augmentation part 200.0849594 magnetization 11.2412065 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.064729 electrons x Angstroem Tr[quadrupol] -14450.132899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -2.281673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49140E+00 rms(broyden)= 0.49139E+00 rms(prec ) = 0.50284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 11.8254 2.2603 2.2603 1.9227 1.7787 1.7787 1.2340 1.2340 0.7510 0.7510 0.6890 0.6890 0.5998 0.5998 0.5073 0.4530 0.1050 0.3360 0.2938 0.2938 0.2882 0.2603 0.2441 0.2441 0.2134 0.2043 0.1841 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37049664 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404529.75718050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32556180 PAW double counting = 61624.64296426 -60002.93754898 entropy T*S EENTRO = -0.03297399 eigenvalues EBANDS = -2368.74459299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69916439 eV energy without entropy = -412.66619040 energy(sigma->0) = -412.68817306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13625 total energy-change (2. order) :-0.5728196E+00 (-0.1168867E-01) number of electron 674.0000010 magnetization 9.9696240 augmentation part 200.0739451 magnetization 6.3351985 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.027257 electrons x Angstroem Tr[quadrupol] -14449.477187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.716818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55604E+00 rms(broyden)= 0.55603E+00 rms(prec ) = 0.56687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 15.6128 2.1690 2.1690 1.9816 1.7419 1.7419 1.3323 1.3323 0.7841 0.7841 0.6813 0.6813 0.6233 0.6233 0.5777 0.5777 0.1050 0.3481 0.2941 0.2941 0.2897 0.2897 0.2478 0.2478 0.2134 0.2043 0.1760 0.1840 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93545292 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404504.11788626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52267065 PAW double counting = 61604.30753684 -59982.69652669 entropy T*S EENTRO = -0.02001827 eigenvalues EBANDS = -2395.63732256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27198402 eV energy without entropy = -413.25196574 energy(sigma->0) = -413.26531126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14429 total energy-change (2. order) :-0.9088048E+00 (-0.1967357E-01) number of electron 674.0000010 magnetization 4.8341938 augmentation part 200.0930289 magnetization 3.4347992 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.020417 electrons x Angstroem Tr[quadrupol] -14448.651054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.476026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40965E+00 rms(broyden)= 0.40964E+00 rms(prec ) = 0.41841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 17.6601 2.0407 2.0407 2.0164 1.6720 1.6720 1.4304 1.4304 0.7941 0.7941 0.6411 0.6411 0.6741 0.6741 0.5878 0.5878 0.1050 0.3508 0.2958 0.2958 0.2828 0.2828 0.2472 0.2472 0.2393 0.2134 0.2042 0.1840 0.1758 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12830659 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404469.39898860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38349954 PAW double counting = 61558.25103249 -59936.66923237 entropy T*S EENTRO = 0.01626548 eigenvalues EBANDS = -2431.32578129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18078880 eV energy without entropy = -414.19705428 energy(sigma->0) = -414.18621063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12452 total energy-change (2. order) :-0.4655997E+00 (-0.7559640E-02) number of electron 674.0000010 magnetization 4.6524069 augmentation part 200.1279982 magnetization 3.8183193 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.047191 electrons x Angstroem Tr[quadrupol] -14448.161568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 0.677850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18785E+00 rms(broyden)= 0.18784E+00 rms(prec ) = 0.19162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 17.6597 2.0412 2.0412 2.0159 1.6712 1.6712 1.4312 1.4312 0.7939 0.7939 0.6407 0.6407 0.6736 0.6736 0.5875 0.5875 0.1050 0.3504 0.0180 0.2957 0.2957 0.2825 0.2825 0.2456 0.2456 0.2372 0.2134 0.2042 0.1840 0.1758 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33007742 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404448.56697452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78382786 PAW double counting = 61524.72002683 -59903.07360013 entropy T*S EENTRO = 0.00829760 eigenvalues EBANDS = -2452.28215292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64638848 eV energy without entropy = -414.65468609 energy(sigma->0) = -414.64915435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10468 total energy-change (2. order) :-0.1961824E-01 (-0.3150575E-03) number of electron 674.0000010 magnetization 3.8726537 augmentation part 200.1259876 magnetization 3.0831162 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.046890 electrons x Angstroem Tr[quadrupol] -14448.121377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 0.533635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17935E+00 rms(broyden)= 0.17935E+00 rms(prec ) = 0.18324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 18.6683 1.9796 1.9796 1.7996 1.7800 1.7800 1.5456 1.5456 0.7877 0.7877 0.7998 0.7998 0.6418 0.6418 0.6544 0.6544 0.6165 0.6165 0.1050 0.3543 0.2926 0.2926 0.3035 0.3035 0.2509 0.2509 0.2467 0.2134 0.2043 0.1841 0.1760 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18586286 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404447.33424325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76436003 PAW double counting = 61527.03182777 -59905.38751690 entropy T*S EENTRO = 0.00722328 eigenvalues EBANDS = -2453.36762987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66600672 eV energy without entropy = -414.67323000 energy(sigma->0) = -414.66841448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12044 total energy-change (2. order) :-0.2396320E+00 (-0.1518905E-02) number of electron 674.0000010 magnetization 2.2534102 augmentation part 200.1477583 magnetization 1.6800540 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.058723 electrons x Angstroem Tr[quadrupol] -14447.640115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 0.668301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14272E+00 rms(broyden)= 0.14272E+00 rms(prec ) = 0.14900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 20.7154 2.0475 2.0475 1.9062 1.9062 1.6834 1.6834 1.5266 1.0080 1.0080 0.7263 0.7263 0.6673 0.6673 0.6382 0.6382 0.6376 0.5821 0.1050 0.3904 0.3279 0.2927 0.2927 0.3005 0.3005 0.2494 0.2494 0.2459 0.2134 0.2043 0.1841 0.1760 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32049221 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404431.41932947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45893178 PAW double counting = 61557.05684085 -59935.69296870 entropy T*S EENTRO = 0.00341982 eigenvalues EBANDS = -2469.06713461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90563875 eV energy without entropy = -414.90905857 energy(sigma->0) = -414.90677869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12662 total energy-change (2. order) :-0.1786071E+00 (-0.2083467E-02) number of electron 674.0000010 magnetization 1.0797242 augmentation part 200.1860325 magnetization 0.8855279 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.082274 electrons x Angstroem Tr[quadrupol] -14446.952664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction 0.445365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12203E+00 rms(broyden)= 0.12203E+00 rms(prec ) = 0.12910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 21.7391 2.2292 2.2292 1.8718 1.8718 1.6561 1.6561 1.5011 1.0643 1.0643 0.7262 0.7262 0.6886 0.6886 0.6237 0.6237 0.6364 0.5169 0.5169 0.1050 0.3463 0.2926 0.2926 0.3039 0.3039 0.2494 0.2494 0.2500 0.2134 0.1841 0.2043 0.2032 0.1760 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09745944 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404408.43976865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15742112 PAW double counting = 61573.22413958 -59952.13585616 entropy T*S EENTRO = -0.00006121 eigenvalues EBANDS = -2491.42168937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08424589 eV energy without entropy = -415.08418468 energy(sigma->0) = -415.08422549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.5564762E-01 (-0.9368428E-03) number of electron 674.0000010 magnetization 0.0908214 augmentation part 200.2001463 magnetization 0.1580047 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.115081 electrons x Angstroem Tr[quadrupol] -14446.803186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 4.743290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10606E+00 rms(broyden)= 0.10606E+00 rms(prec ) = 0.11354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 22.1556 2.4370 2.4370 1.6570 1.6570 1.7755 1.7755 1.5271 1.1301 1.1301 0.7369 0.7369 0.7070 0.7070 0.6118 0.6118 0.6453 0.5480 0.5480 0.1050 0.3781 0.3380 0.2928 0.2928 0.2994 0.2994 0.2500 0.2500 0.2445 0.2134 0.2043 0.1841 0.1761 0.1665 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39519531 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404396.10593276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04163231 PAW double counting = 61570.77361021 -59949.70294687 entropy T*S EENTRO = -0.00011910 eigenvalues EBANDS = -2507.97544199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13989352 eV energy without entropy = -415.13977442 energy(sigma->0) = -415.13985382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.1411297E+00 (-0.1084152E-02) number of electron 674.0000010 magnetization -0.3498489 augmentation part 200.2070766 magnetization -0.0544023 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.135508 electrons x Angstroem Tr[quadrupol] -14446.462436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000537 eV added-field ion interaction 7.606763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97280E-01 rms(broyden)= 0.97278E-01 rms(prec ) = 0.10427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 22.7859 2.7115 2.7115 1.6701 1.6701 1.7134 1.7134 1.6051 1.1584 1.1584 0.8156 0.8156 0.6999 0.6999 0.7315 0.6487 0.6487 0.6075 0.6075 0.5281 0.1050 0.3626 0.2926 0.2926 0.3127 0.3127 0.2911 0.2493 0.2493 0.2452 0.2134 0.2043 0.1841 0.1760 0.1660 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25851882 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404381.73325712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86105576 PAW double counting = 61571.78306476 -59950.64146258 entropy T*S EENTRO = 0.00162773 eigenvalues EBANDS = -2525.24467995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28102322 eV energy without entropy = -415.28265096 energy(sigma->0) = -415.28156580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) :-0.1814514E+00 (-0.1651512E-02) number of electron 674.0000010 magnetization -0.3806765 augmentation part 200.2017046 magnetization 0.0040941 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.131906 electrons x Angstroem Tr[quadrupol] -14445.970974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction 7.798078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88285E-01 rms(broyden)= 0.88283E-01 rms(prec ) = 0.90596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 23.4488 2.7292 2.7292 1.6778 1.6778 1.8102 1.6842 1.6842 1.0860 1.0860 1.0385 0.7875 0.7875 0.6917 0.6917 0.6711 0.6711 0.6400 0.6400 0.5392 0.1050 0.4000 0.3415 0.2926 0.2926 0.3023 0.3023 0.2730 0.2492 0.2492 0.2454 0.2134 0.2043 0.1841 0.1760 0.1675 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.44986175 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404367.43077207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65609893 PAW double counting = 61574.09348151 -59952.78316453 entropy T*S EENTRO = 0.00199307 eigenvalues EBANDS = -2539.88408267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46247465 eV energy without entropy = -415.46446771 energy(sigma->0) = -415.46313900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.1023715E+00 (-0.8215524E-03) number of electron 674.0000010 magnetization -0.2068295 augmentation part 200.1930563 magnetization 0.1531658 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.124413 electrons x Angstroem Tr[quadrupol] -14445.686700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction 7.355127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68227E-01 rms(broyden)= 0.68227E-01 rms(prec ) = 0.69227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 23.6968 2.6047 2.6047 2.0689 1.6791 1.6791 1.6519 1.6519 1.3529 1.1179 1.1179 0.6873 0.6873 0.7177 0.7177 0.7117 0.7117 0.6476 0.6476 0.5627 0.5627 0.1050 0.3662 0.3318 0.2926 0.2926 0.3012 0.3012 0.2043 0.2134 0.2596 0.2485 0.2485 0.2437 0.1841 0.1760 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.00696643 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404359.70724073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54336569 PAW double counting = 61568.76568759 -59947.28357639 entropy T*S EENTRO = 0.00139816 eigenvalues EBANDS = -2547.32555621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56484610 eV energy without entropy = -415.56624427 energy(sigma->0) = -415.56531216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.6060418E-01 (-0.3217131E-03) number of electron 674.0000010 magnetization 0.0319188 augmentation part 200.1880773 magnetization 0.3244690 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.121990 electrons x Angstroem Tr[quadrupol] -14445.582466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000435 eV added-field ion interaction 7.211899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59765E-01 rms(broyden)= 0.59765E-01 rms(prec ) = 0.62765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 23.7740 2.9491 2.2597 2.2597 1.6742 1.6742 1.8201 1.7170 1.7170 1.1359 1.1359 0.7693 0.7693 0.6952 0.6952 0.7263 0.6465 0.6465 0.6560 0.6560 0.5550 0.4689 0.1050 0.3556 0.2927 0.2927 0.3211 0.2992 0.2992 0.2043 0.2134 0.2497 0.2497 0.2475 0.2444 0.1841 0.1760 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.86375647 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404356.66790322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48166874 PAW double counting = 61564.72349735 -59943.16095689 entropy T*S EENTRO = 0.00065402 eigenvalues EBANDS = -2550.30027612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62545029 eV energy without entropy = -415.62610431 energy(sigma->0) = -415.62566829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.4218306E-01 (-0.9183478E-03) number of electron 674.0000010 magnetization 0.0417108 augmentation part 200.1865755 magnetization 0.2394699 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.116027 electrons x Angstroem Tr[quadrupol] -14445.239369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction 6.513169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50357E-01 rms(broyden)= 0.50356E-01 rms(prec ) = 0.54602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 23.8350 4.1119 2.0968 2.0968 1.6686 1.6686 1.9298 1.8254 1.8254 1.1928 1.1928 0.8190 0.8190 0.6916 0.6916 0.7619 0.6564 0.6564 0.6642 0.6642 0.5634 0.5634 0.1050 0.3792 0.3528 0.2926 0.2926 0.3068 0.3068 0.2956 0.2043 0.2134 0.2488 0.2488 0.2488 0.2428 0.1841 0.1760 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.16506796 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404347.13779004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42283932 PAW double counting = 61567.35265318 -59945.75572867 entropy T*S EENTRO = -0.00039016 eigenvalues EBANDS = -2559.14839430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66763335 eV energy without entropy = -415.66724319 energy(sigma->0) = -415.66750329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12073 total energy-change (2. order) :-0.2777745E-01 (-0.7845762E-03) number of electron 674.0000010 magnetization 0.0249425 augmentation part 200.1904110 magnetization 0.1794102 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.104458 electrons x Angstroem Tr[quadrupol] -14444.867379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 5.552109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39429E-01 rms(broyden)= 0.39428E-01 rms(prec ) = 0.40349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 23.8792 4.8399 2.2993 2.2993 1.6678 1.6678 1.8645 1.7608 1.7608 1.2550 1.2550 0.8626 0.8626 0.8340 0.6965 0.6965 0.6649 0.6649 0.6697 0.6697 0.6116 0.5162 0.5162 0.1050 0.3633 0.3326 0.2926 0.2926 0.3062 0.3062 0.2919 0.2043 0.2134 0.2494 0.2494 0.2463 0.2430 0.1841 0.1760 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20408238 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404336.79475678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37353629 PAW double counting = 61569.31006256 -59947.71726341 entropy T*S EENTRO = -0.00079924 eigenvalues EBANDS = -2568.50438195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69541080 eV energy without entropy = -415.69461155 energy(sigma->0) = -415.69514438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.8603903E-01 (-0.7758442E-03) number of electron 674.0000010 magnetization -0.0035190 augmentation part 200.1918964 magnetization 0.0956609 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.085569 electrons x Angstroem Tr[quadrupol] -14444.567747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction 4.292808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26223E-01 rms(broyden)= 0.26222E-01 rms(prec ) = 0.29071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 23.8248 6.1209 2.4465 2.4465 1.6693 1.6693 1.6747 1.6747 1.6071 1.6071 1.0893 1.0893 0.9403 0.6983 0.6983 0.7426 0.7426 0.6629 0.6629 0.6672 0.6672 0.5987 0.5987 0.4239 0.1050 0.3580 0.3271 0.2926 0.2926 0.3017 0.3017 0.2845 0.2043 0.2134 0.2491 0.2491 0.2468 0.2431 0.1841 0.1760 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.94488672 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404328.64287474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27567789 PAW double counting = 61565.51969398 -59943.88332995 entropy T*S EENTRO = -0.00103549 eigenvalues EBANDS = -2575.42857760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78144983 eV energy without entropy = -415.78041434 energy(sigma->0) = -415.78110466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.9086305E-01 (-0.5735016E-03) number of electron 674.0000010 magnetization -0.1556085 augmentation part 200.1877903 magnetization -0.1029932 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.069583 electrons x Angstroem Tr[quadrupol] -14444.379662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 3.283191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21577E-01 rms(broyden)= 0.21577E-01 rms(prec ) = 0.23240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 23.8666 8.5460 2.4430 2.4430 1.6691 1.6691 1.9117 1.9117 1.6651 1.6651 1.1131 1.1131 1.1125 0.7879 0.7879 0.6967 0.6967 0.6539 0.6539 0.6300 0.6300 0.6184 0.5519 0.5519 0.1050 0.3758 0.3550 0.2926 0.2926 0.3152 0.3016 0.3016 0.2780 0.2043 0.2134 0.2494 0.2494 0.2465 0.2427 0.1841 0.1760 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93534153 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404323.97081488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18877610 PAW double counting = 61562.09576333 -59940.41162557 entropy T*S EENTRO = -0.00091964 eigenvalues EBANDS = -2579.14294311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87231287 eV energy without entropy = -415.87139323 energy(sigma->0) = -415.87200633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.1115620E+00 (-0.2300106E-03) number of electron 674.0000010 magnetization -0.2202104 augmentation part 200.1868592 magnetization -0.1547912 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.060232 electrons x Angstroem Tr[quadrupol] -14444.232737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 2.662282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19370E-01 rms(broyden)= 0.19370E-01 rms(prec ) = 0.21296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 24.0698 9.6917 2.5353 2.5353 2.1079 1.6689 1.6689 1.6958 1.6958 1.6862 1.1374 1.1374 1.1865 0.8134 0.8134 0.6955 0.6955 0.6576 0.6576 0.6427 0.6427 0.6299 0.5635 0.5635 0.1050 0.4216 0.3619 0.3333 0.2927 0.2927 0.3141 0.2989 0.2989 0.2043 0.2134 0.2732 0.2493 0.2493 0.2467 0.2428 0.1841 0.1760 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.31446836 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404320.30514849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07590558 PAW double counting = 61566.70068570 -59945.05051217 entropy T*S EENTRO = -0.00091864 eigenvalues EBANDS = -2582.15246457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98387487 eV energy without entropy = -415.98295623 energy(sigma->0) = -415.98356866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10669 total energy-change (2. order) :-0.5046594E-01 (-0.5377211E-04) number of electron 674.0000010 magnetization -0.2887498 augmentation part 200.1889742 magnetization -0.2161652 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.054794 electrons x Angstroem Tr[quadrupol] -14444.173913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 2.258425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15047E-01 rms(broyden)= 0.15046E-01 rms(prec ) = 0.17340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 23.9509 9.8472 2.3356 2.3356 1.5406 1.5406 1.7447 1.7447 1.5372 1.5372 0.7258 0.7258 0.8485 0.8485 0.6887 0.6887 0.6915 0.5321 0.5321 0.5451 0.3805 0.3603 0.3438 0.3438 0.1646 0.1646 0.1737 0.1758 0.1862 0.3198 0.2993 0.2993 0.2074 0.2171 0.2830 0.2588 0.2486 0.2486 0.2415 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91062959 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404318.82952577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01936775 PAW double counting = 61570.36562480 -59948.76929123 entropy T*S EENTRO = -0.00106638 eigenvalues EBANDS = -2583.16418893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03434082 eV energy without entropy = -416.03327443 energy(sigma->0) = -416.03398536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.9676842E-02 (-0.1933579E-04) number of electron 674.0000010 magnetization -0.2411197 augmentation part 200.1916591 magnetization -0.1572592 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.049399 electrons x Angstroem Tr[quadrupol] -14444.176492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 1.888669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14594E-01 rms(broyden)= 0.14594E-01 rms(prec ) = 0.15479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 23.8401 10.6989 2.3826 2.3826 1.5015 1.5015 1.7383 1.7383 1.6269 1.6269 0.7332 0.7332 0.8505 0.8505 0.7147 0.7147 0.7594 0.6045 0.6045 0.5194 0.5194 0.3681 0.3681 0.3450 0.3450 0.1665 0.1661 0.1759 0.1861 0.1804 0.3257 0.3015 0.3015 0.2804 0.2089 0.2182 0.2528 0.2495 0.2495 0.2418 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.54089020 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404318.98681729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00494142 PAW double counting = 61570.63114933 -59949.06587532 entropy T*S EENTRO = -0.00098913 eigenvalues EBANDS = -2582.60142623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04401766 eV energy without entropy = -416.04302852 energy(sigma->0) = -416.04368795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) :-0.5939612E-02 (-0.1315419E-04) number of electron 674.0000010 magnetization -0.1025192 augmentation part 200.1910175 magnetization -0.0364718 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.044087 electrons x Angstroem Tr[quadrupol] -14444.201258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.685578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11949E-01 rms(broyden)= 0.11949E-01 rms(prec ) = 0.12259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 23.5245 11.4377 2.5030 1.5401 1.5401 2.1960 1.7867 1.7867 1.7654 1.7654 1.0854 0.8664 0.8664 0.7211 0.7211 0.7507 0.6712 0.6712 0.6121 0.5353 0.5353 0.3875 0.3688 0.3499 0.3499 0.3350 0.3198 0.3005 0.3005 0.1669 0.1659 0.1849 0.1815 0.1759 0.2091 0.2177 0.2778 0.2491 0.2491 0.2418 0.2479 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33781350 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404320.12132959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00418152 PAW double counting = 61571.63971527 -59950.09267613 entropy T*S EENTRO = -0.00113260 eigenvalues EBANDS = -2581.25063860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04995727 eV energy without entropy = -416.04882467 energy(sigma->0) = -416.04957974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) :-0.1298724E-02 (-0.1174206E-04) number of electron 674.0000010 magnetization -0.0637780 augmentation part 200.1897298 magnetization -0.0338367 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.036685 electrons x Angstroem Tr[quadrupol] -14444.237325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 1.293131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58845E-02 rms(broyden)= 0.58841E-02 rms(prec ) = 0.65477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 23.4418 11.8134 1.5588 1.5588 2.3975 2.3975 1.8282 1.8282 2.0611 1.4609 1.4609 0.7226 0.7226 0.8363 0.8363 0.8667 0.6639 0.6639 0.6259 0.5292 0.5292 0.5492 0.3841 0.3607 0.3607 0.3525 0.1660 0.1668 0.1758 0.1774 0.1838 0.3227 0.3227 0.3021 0.3021 0.2083 0.2159 0.2789 0.2489 0.2489 0.2418 0.2484 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94538399 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404321.91877510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01141026 PAW double counting = 61571.73213995 -59950.19370041 entropy T*S EENTRO = -0.00129907 eigenvalues EBANDS = -2579.06052498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05125599 eV energy without entropy = -416.04995692 energy(sigma->0) = -416.05082297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8157 total energy-change (2. order) :-0.7038220E-03 (-0.4080105E-05) number of electron 674.0000010 magnetization -0.0376297 augmentation part 200.1899955 magnetization -0.0182123 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033439 electrons x Angstroem Tr[quadrupol] -14444.250109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.078928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41245E-02 rms(broyden)= 0.41243E-02 rms(prec ) = 0.47162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 23.3761 12.0087 1.5639 1.5639 2.4753 2.4753 1.7901 1.7901 2.0195 1.6519 1.6519 0.9587 0.7272 0.7272 0.8373 0.8373 0.6748 0.6748 0.6495 0.5739 0.5395 0.5395 0.4438 0.3743 0.3554 0.3554 0.3501 0.1661 0.1669 0.1757 0.1768 0.1839 0.3154 0.3154 0.3084 0.2967 0.2082 0.2154 0.2776 0.2420 0.2488 0.2488 0.2487 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73118825 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404322.60501396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01344004 PAW double counting = 61571.05738398 -59949.52300894 entropy T*S EENTRO = -0.00132209 eigenvalues EBANDS = -2578.15873646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05195981 eV energy without entropy = -416.05063772 energy(sigma->0) = -416.05151912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7503 total energy-change (2. order) :-0.5813586E-03 (-0.2709150E-05) number of electron 674.0000010 magnetization -0.0021052 augmentation part 200.1903668 magnetization 0.0103259 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.031226 electrons x Angstroem Tr[quadrupol] -14444.262956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.007549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26369E-02 rms(broyden)= 0.26366E-02 rms(prec ) = 0.28253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 18.4311 11.9925 2.6214 2.2239 1.8847 1.8847 1.8291 1.2900 1.2900 1.1707 1.1707 0.7885 0.7885 0.8276 0.8276 0.6046 0.6046 0.6319 0.5456 0.5007 0.5007 0.1344 0.3949 0.3777 0.3535 0.1666 0.1668 0.1837 0.1759 0.3284 0.2158 0.3118 0.2958 0.2897 0.2802 0.2759 0.2376 0.2497 0.2433 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65981344 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404323.12539541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01471577 PAW double counting = 61570.29455498 -59948.76197618 entropy T*S EENTRO = -0.00133329 eigenvalues EBANDS = -2577.56702984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05254117 eV energy without entropy = -416.05120788 energy(sigma->0) = -416.05209674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6843 total energy-change (2. order) : 0.6373118E-04 (-0.1772195E-05) number of electron 674.0000010 magnetization -0.0045107 augmentation part 200.1899222 magnetization -0.0000107 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.028792 electrons x Angstroem Tr[quadrupol] -14444.275059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.843090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15898E-02 rms(broyden)= 0.15893E-02 rms(prec ) = 0.17520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 18.4633 12.0902 2.6877 2.2215 1.9170 1.9170 1.8979 1.2991 1.2991 1.2645 1.2645 0.7889 0.7889 0.8085 0.8085 0.6286 0.6286 0.6204 0.5558 0.5156 0.5156 0.4480 0.1301 0.3778 0.3778 0.3485 0.1664 0.1669 0.1836 0.1759 0.2158 0.3238 0.3118 0.2957 0.2805 0.2824 0.2741 0.2376 0.2494 0.2433 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49535780 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404323.82292394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01803242 PAW double counting = 61569.76897130 -59948.23406577 entropy T*S EENTRO = -0.00131828 eigenvalues EBANDS = -2576.71064034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05247744 eV energy without entropy = -416.05115917 energy(sigma->0) = -416.05203802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6593 total energy-change (2. order) :-0.4525169E-03 (-0.7911823E-06) number of electron 674.0000010 magnetization 0.0186441 augmentation part 200.1897520 magnetization 0.0221988 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.027264 electrons x Angstroem Tr[quadrupol] -14444.276686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.716997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14221E-02 rms(broyden)= 0.14216E-02 rms(prec ) = 0.18868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 18.1661 12.2183 2.7189 2.2790 2.2185 1.8497 1.8497 1.3111 1.3111 1.4257 1.4257 0.7854 0.7854 0.8261 0.8261 0.7391 0.6182 0.6182 0.5881 0.5146 0.5017 0.5017 0.1279 0.4177 0.1667 0.1667 0.1759 0.1836 0.3756 0.3660 0.2150 0.3355 0.3198 0.3118 0.2955 0.2692 0.2809 0.2793 0.2365 0.2490 0.2432 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36926741 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404324.11815362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01869103 PAW double counting = 61569.31023311 -59947.77352092 entropy T*S EENTRO = -0.00132745 eigenvalues EBANDS = -2576.29222889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05292996 eV energy without entropy = -416.05160251 energy(sigma->0) = -416.05248748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6463 total energy-change (2. order) :-0.2871730E-03 (-0.6391849E-06) number of electron 674.0000010 magnetization -0.0062180 augmentation part 200.1893822 magnetization -0.0082372 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.026069 electrons x Angstroem Tr[quadrupol] -14444.277835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.530022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10787E-02 rms(broyden)= 0.10781E-02 rms(prec ) = 0.12051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 18.0053 12.1935 2.9681 2.3472 2.3472 1.3333 1.3333 1.8076 1.8076 1.3719 1.3719 1.2767 0.7816 0.7816 0.8088 0.8088 0.7473 0.6022 0.6022 0.5916 0.5025 0.5025 0.1218 0.4231 0.1666 0.1668 0.1759 0.1833 0.3734 0.3673 0.3673 0.2191 0.2191 0.3260 0.3211 0.2970 0.2927 0.2806 0.2727 0.2576 0.2489 0.2433 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18229484 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404324.56569348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02045525 PAW double counting = 61569.25719364 -59947.72041812 entropy T*S EENTRO = -0.00132461 eigenvalues EBANDS = -2575.65983402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05321713 eV energy without entropy = -416.05189252 energy(sigma->0) = -416.05277560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6628 total energy-change (2. order) :-0.5759461E-03 (-0.6721099E-06) number of electron 674.0000010 magnetization -0.0073791 augmentation part 200.1895889 magnetization -0.0046976 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.025298 electrons x Angstroem Tr[quadrupol] -14444.273941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.363382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87102E-03 rms(broyden)= 0.87036E-03 rms(prec ) = 0.97762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 18.0032 12.1977 3.1741 2.6089 1.3219 1.3219 2.2676 1.8555 1.8019 1.8019 1.3157 1.3157 0.7815 0.7815 0.8021 0.8021 0.7787 0.6800 0.6177 0.6177 0.5786 0.4981 0.4981 0.4182 0.1200 0.3779 0.3633 0.1663 0.1671 0.1758 0.1829 0.1986 0.2132 0.3356 0.3216 0.3216 0.2966 0.2867 0.2799 0.2700 0.2530 0.2436 0.2455 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01565608 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404324.83034725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02068731 PAW double counting = 61568.94512739 -59947.40870448 entropy T*S EENTRO = -0.00131933 eigenvalues EBANDS = -2575.22900215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05379308 eV energy without entropy = -416.05247374 energy(sigma->0) = -416.05335330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4958 total energy-change (2. order) :-0.3546217E-03 (-0.3020891E-06) number of electron 674.0000010 magnetization 0.0036078 augmentation part 200.1894528 magnetization 0.0064583 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.023152 electrons x Angstroem Tr[quadrupol] -14444.317619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.161504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17660E-02 rms(broyden)= 0.17656E-02 rms(prec ) = 0.24918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 11.3632 11.3632 3.2096 2.4397 1.4455 1.4455 2.1782 1.7390 1.7390 1.2684 1.2684 1.1963 0.7643 0.7643 0.8032 0.6929 0.6929 0.6112 0.6112 0.0610 0.5525 0.5091 0.4023 0.1659 0.1673 0.1818 0.1756 0.2001 0.3614 0.3614 0.3278 0.3209 0.3209 0.2988 0.2792 0.2702 0.2532 0.2429 0.2467 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81378049 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.05171784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02126541 PAW double counting = 61568.98485666 -59947.44882048 entropy T*S EENTRO = -0.00132372 eigenvalues EBANDS = -2575.80629759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05414770 eV energy without entropy = -416.05282398 energy(sigma->0) = -416.05370646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5633 total energy-change (2. order) :-0.2210993E-04 (-0.1949339E-06) number of electron 674.0000010 magnetization -0.0006140 augmentation part 200.1893597 magnetization -0.0000274 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.021931 electrons x Angstroem Tr[quadrupol] -14444.337611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.427373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15669E-02 rms(broyden)= 0.15666E-02 rms(prec ) = 0.22740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 11.6167 11.6167 3.3485 2.4389 2.1856 1.4222 1.4222 1.7259 1.7259 1.4858 1.1917 1.1917 0.7687 0.7687 0.8090 0.7157 0.7157 0.6173 0.6173 0.5361 0.5196 0.0952 0.4132 0.3808 0.3635 0.1660 0.1672 0.1756 0.1814 0.2002 0.3441 0.3214 0.3214 0.2987 0.2799 0.2721 0.2570 0.2397 0.2442 0.2442 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07965126 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.24568889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02205847 PAW double counting = 61569.01953598 -59947.48362568 entropy T*S EENTRO = -0.00132330 eigenvalues EBANDS = -2575.87888702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05416981 eV energy without entropy = -416.05284651 energy(sigma->0) = -416.05372871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3197 total energy-change (2. order) :-0.1635291E-03 (-0.4995014E-07) number of electron 674.0000010 magnetization -0.0028273 augmentation part 200.1893949 magnetization -0.0015754 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.021626 electrons x Angstroem Tr[quadrupol] -14444.345274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.536613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10070E-02 rms(broyden)= 0.10064E-02 rms(prec ) = 0.14533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 11.4848 11.4848 3.7720 2.5347 1.4419 1.4419 2.1771 1.7560 1.7560 1.4654 1.2436 1.2436 0.7868 0.7868 0.8612 0.7664 0.7415 0.6122 0.6122 0.5800 0.5209 0.5209 0.0935 0.3889 0.3756 0.3611 0.3432 0.3214 0.3214 0.1660 0.1672 0.2019 0.1917 0.1756 0.1804 0.2990 0.2800 0.2714 0.2540 0.2430 0.2465 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18889213 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.28732637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02197523 PAW double counting = 61568.94804684 -59947.41252229 entropy T*S EENTRO = -0.00132245 eigenvalues EBANDS = -2575.94618579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05433334 eV energy without entropy = -416.05301089 energy(sigma->0) = -416.05389252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5275 total energy-change (2. order) :-0.2198340E-03 (-0.2221925E-06) number of electron 674.0000010 magnetization -0.0097412 augmentation part 200.1894901 magnetization -0.0081954 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.021887 electrons x Angstroem Tr[quadrupol] -14444.348027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.555158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88887E-03 rms(broyden)= 0.88811E-03 rms(prec ) = 0.12233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 11.3442 11.3442 3.7942 2.5576 1.5055 1.5055 2.1906 1.7649 1.7649 1.3889 1.3368 1.3368 0.7609 0.7609 0.8670 0.8442 0.6409 0.6409 0.7153 0.6873 0.0410 0.5592 0.5179 0.3972 0.3709 0.3709 0.1673 0.1658 0.1751 0.1799 0.1799 0.1980 0.3411 0.3186 0.3186 0.3019 0.2433 0.2453 0.2503 0.2503 0.2643 0.2720 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20743694 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.40946336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02220096 PAW double counting = 61568.89686527 -59947.36184335 entropy T*S EENTRO = -0.00131519 eigenvalues EBANDS = -2575.84254381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05455317 eV energy without entropy = -416.05323798 energy(sigma->0) = -416.05411478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4264 total energy-change (2. order) :-0.1377726E-03 (-0.8802223E-07) number of electron 674.0000010 magnetization -0.0104533 augmentation part 200.1894953 magnetization -0.0074935 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.022329 electrons x Angstroem Tr[quadrupol] -14444.343906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.519948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13195E-02 rms(broyden)= 0.13191E-02 rms(prec ) = 0.18404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 11.1900 11.1900 3.8840 2.5555 1.5400 1.5400 2.1930 1.8078 1.8078 1.5360 1.2802 1.2802 1.0151 0.7301 0.7301 0.8460 0.8460 0.6385 0.6385 0.0466 0.6451 0.5603 0.5603 0.4792 0.3929 0.3704 0.1659 0.1670 0.1961 0.1827 0.1747 0.1751 0.3348 0.3181 0.3181 0.3143 0.2852 0.2852 0.2783 0.2710 0.2502 0.2502 0.2430 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17222585 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.42480263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02212827 PAW double counting = 61568.88104158 -59947.34608393 entropy T*S EENTRO = -0.00131488 eigenvalues EBANDS = -2575.79199458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05469095 eV energy without entropy = -416.05337607 energy(sigma->0) = -416.05425265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2691 total energy-change (2. order) :-0.6681163E-04 (-0.1721915E-07) number of electron 674.0000010 magnetization -0.0063817 augmentation part 200.1894619 magnetization -0.0033053 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.022489 electrons x Angstroem Tr[quadrupol] -14444.339540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.463707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12695E-02 rms(broyden)= 0.12690E-02 rms(prec ) = 0.17672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 10.6932 3.6751 3.6751 2.2046 2.2046 2.1032 1.9373 1.1969 1.1969 1.1973 1.1973 1.1050 0.7654 0.7654 0.8762 0.7335 0.7335 0.6372 0.6372 0.0359 0.5304 0.5304 0.4758 0.3980 0.1659 0.1671 0.1762 0.1738 0.2034 0.3632 0.3366 0.3250 0.3135 0.2966 0.2497 0.2428 0.2457 0.2826 0.2768 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11598452 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.45161900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02222958 PAW double counting = 61568.90009611 -59947.36498559 entropy T*S EENTRO = -0.00131545 eigenvalues EBANDS = -2575.70925730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05475776 eV energy without entropy = -416.05344231 energy(sigma->0) = -416.05431927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2989668E-04 (-0.1986979E-07) number of electron 674.0000010 magnetization -0.0058304 augmentation part 200.1894134 magnetization -0.0038885 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.022480 electrons x Angstroem Tr[quadrupol] -14444.334217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.396088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68693E-03 rms(broyden)= 0.68611E-03 rms(prec ) = 0.94330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 10.8700 3.6816 3.6816 2.2248 2.2248 2.0773 1.9361 1.2418 1.2418 1.4485 1.1661 1.0203 0.7781 0.7781 0.9452 0.7909 0.6777 0.6777 0.0373 0.6369 0.5227 0.5227 0.5159 0.3982 0.1658 0.1672 0.1761 0.1735 0.2053 0.3634 0.3366 0.3249 0.3126 0.2927 0.2927 0.2806 0.2760 0.2643 0.2505 0.2406 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04836549 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.47861239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02238431 PAW double counting = 61568.93542926 -59947.40029341 entropy T*S EENTRO = -0.00131773 eigenvalues EBANDS = -2575.61485254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05478765 eV energy without entropy = -416.05346992 energy(sigma->0) = -416.05434841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2803 total energy-change (2. order) :-0.7139226E-04 (-0.2100659E-07) number of electron 674.0000010 magnetization -0.0033783 augmentation part 200.1893938 magnetization -0.0015565 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.022536 electrons x Angstroem Tr[quadrupol] -14444.329271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.332291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55719E-03 rms(broyden)= 0.55619E-03 rms(prec ) = 0.74815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 10.9168 3.8210 3.8210 2.2040 2.2040 1.9816 1.9816 1.7791 1.2143 1.2143 1.1125 1.0211 1.0211 0.7777 0.7777 0.8068 0.6880 0.6880 0.6658 0.0368 0.5807 0.5203 0.5203 0.4429 0.3980 0.1658 0.1672 0.1761 0.1722 0.1922 0.3625 0.3372 0.3239 0.3160 0.3003 0.2347 0.2454 0.2482 0.2523 0.2699 0.2745 0.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98456911 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.49630289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02240801 PAW double counting = 61568.94416776 -59947.40918417 entropy T*S EENTRO = -0.00131804 eigenvalues EBANDS = -2575.53330819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05485905 eV energy without entropy = -416.05354100 energy(sigma->0) = -416.05441970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3019 total energy-change (2. order) :-0.3919902E-04 (-0.3839999E-07) number of electron 674.0000010 magnetization -0.0020703 augmentation part 200.1893426 magnetization -0.0008665 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.022590 electrons x Angstroem Tr[quadrupol] -14444.324565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.268099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36459E-03 rms(broyden)= 0.36306E-03 rms(prec ) = 0.48110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 11.0253 4.0308 4.0308 2.6186 1.9865 1.9865 2.1380 2.0102 1.2170 1.2170 1.1125 1.1125 1.0990 0.7660 0.7660 0.8072 0.7458 0.7458 0.0362 0.5423 0.5423 0.6248 0.6161 0.5828 0.3962 0.1842 0.1759 0.1718 0.1658 0.1671 0.1983 0.3635 0.3391 0.3157 0.3231 0.3208 0.2992 0.2447 0.2463 0.2500 0.2827 0.2747 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92037616 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.51739323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02251300 PAW double counting = 61568.96070165 -59947.42580275 entropy T*S EENTRO = -0.00131914 eigenvalues EBANDS = -2575.44808329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05489824 eV energy without entropy = -416.05357910 energy(sigma->0) = -416.05445853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.4559020E-04 (-0.2598674E-07) number of electron 674.0000010 magnetization -0.0016707 augmentation part 200.1893244 magnetization -0.0008772 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.022739 electrons x Angstroem Tr[quadrupol] -14444.318948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.208633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16120E-03 rms(broyden)= 0.15770E-03 rms(prec ) = 0.17309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 11.2190 4.1535 4.1535 2.6397 2.1939 2.0390 2.0390 1.9039 1.2014 1.2014 1.1268 1.1268 1.1278 0.7890 0.7890 0.8427 0.7925 0.7337 0.7337 0.0366 0.6568 0.5661 0.5661 0.5770 0.3950 0.3950 0.1914 0.1658 0.1671 0.1802 0.1714 0.1759 0.3626 0.3396 0.3241 0.3163 0.3014 0.3014 0.2823 0.2746 0.2680 0.2498 0.2445 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86091034 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.51614387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02247253 PAW double counting = 61568.95208145 -59947.41720530 entropy T*S EENTRO = -0.00132018 eigenvalues EBANDS = -2575.38984817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05494384 eV energy without entropy = -416.05362366 energy(sigma->0) = -416.05450378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.3591172E-04 (-0.1533643E-07) number of electron 674.0000010 magnetization -0.0010276 augmentation part 200.1893278 magnetization -0.0004100 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.022923 electrons x Angstroem Tr[quadrupol] -14444.314241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.150015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20842E-03 rms(broyden)= 0.20574E-03 rms(prec ) = 0.27048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 11.3875 4.1997 4.1997 2.9200 2.0751 2.0751 1.6696 1.6696 1.3770 0.8925 0.8925 1.0257 0.9654 0.9654 0.8076 0.7159 0.7159 0.6420 0.0359 0.5060 0.5060 0.4311 0.4311 0.3880 0.3619 0.3619 0.1659 0.1670 0.1715 0.1805 0.1976 0.3274 0.3078 0.2951 0.2866 0.2766 0.2693 0.2548 0.2436 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80229243 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.51803772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02245407 PAW double counting = 61568.93379261 -59947.39886863 entropy T*S EENTRO = -0.00131960 eigenvalues EBANDS = -2575.32940227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05497975 eV energy without entropy = -416.05366014 energy(sigma->0) = -416.05453988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2791 total energy-change (2. order) :-0.3227289E-04 (-0.1994901E-07) number of electron 674.0000010 magnetization -0.0009421 augmentation part 200.1893307 magnetization -0.0005611 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.023136 electrons x Angstroem Tr[quadrupol] -14444.308727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.091666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13381E-03 rms(broyden)= 0.12959E-03 rms(prec ) = 0.16706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 11.3998 4.6514 4.1242 3.1582 2.1742 2.1742 1.6503 1.6503 1.3628 1.0960 0.9328 0.9328 0.9087 0.8859 0.8859 0.7218 0.7218 0.6479 0.0408 0.5027 0.5027 0.5028 0.4235 0.3903 0.3642 0.3642 0.1659 0.1669 0.1715 0.1805 0.1968 0.3324 0.3272 0.2429 0.2444 0.2546 0.3008 0.2953 0.2848 0.2766 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74394308 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.49885476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02235597 PAW double counting = 61568.92584334 -59947.39084440 entropy T*S EENTRO = -0.00132011 eigenvalues EBANDS = -2575.29024449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05501202 eV energy without entropy = -416.05369191 energy(sigma->0) = -416.05457198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2699 total energy-change (2. order) :-0.2125338E-04 (-0.1934727E-07) number of electron 674.0000010 magnetization -0.0009250 augmentation part 200.1893321 magnetization -0.0006261 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.023615 electrons x Angstroem Tr[quadrupol] -14444.267877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.339211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26593E-03 rms(broyden)= 0.26383E-03 rms(prec ) = 0.37925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 11.4006 4.8606 4.0840 3.2189 2.1865 2.1865 1.6596 1.6596 1.4884 0.9548 0.9548 1.0724 0.9873 0.9873 0.8369 0.7009 0.7009 0.6792 0.0419 0.5083 0.5083 0.5560 0.3945 0.3945 0.3897 0.1659 0.1669 0.1714 0.1799 0.1979 0.3634 0.3471 0.3320 0.2346 0.3034 0.3034 0.2444 0.2540 0.2692 0.2806 0.2806 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99148752 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.48281062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02226691 PAW double counting = 61568.92276766 -59947.38770142 entropy T*S EENTRO = -0.00131992 eigenvalues EBANDS = -2574.55383277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05503327 eV energy without entropy = -416.05371335 energy(sigma->0) = -416.05459330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2347 total energy-change (2. order) :-0.7548304E-05 (-0.7190988E-08) number of electron 674.0000010 magnetization -0.0009250 augmentation part 200.1893321 magnetization -0.0006261 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.023665 electrons x Angstroem Tr[quadrupol] -14444.249460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.013112 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63916444 Ewald energy TEWEN = 354451.48347605 -Hartree energ DENC = -404325.47546533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02222104 PAW double counting = 61568.92244573 -59947.38732950 entropy T*S EENTRO = -0.00132058 eigenvalues EBANDS = -2574.20886600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05504082 eV energy without entropy = -416.05372024 energy(sigma->0) = -416.05460063 -------------------------------------------------------------------------------------------------------- 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 -73.9125 2 -73.9001 3 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----------------------------------------------------------------------------- | | | 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) -37.76662 E6 (eV) : -19.9725 E8 (eV) : -17.7941 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389926.14568389313.49627************ -362.99886 -136.68549 3.70660 Hartree400156.15122399631.98780************ -257.24392 -125.11314 39.39450 E(xc) -2991.25389 -2991.37210 -3009.96136 -0.39695 -0.19947 -0.05826 Local ************************808076.73312 604.75447 260.31573 -46.56977 n-local 308.62035 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-.745E+01 -.168E-03 -.189E-03 -.170E-02 ----------------------------------------------------------------------------------------------- -.693E+02 -.582E+02 0.338E+01 0.000E+00 0.114E-12 0.184E-10 0.693E+02 0.582E+02 -.379E+01 -.202E-03 -.591E-03 0.404E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00310 6.36649 0.02700 0.000465 -0.000289 -0.005901 9.61861 8.76611 0.02107 0.003349 0.001868 -0.004492 8.23401 6.36685 0.03010 0.002090 0.001866 -0.010861 6.84686 8.76663 0.02812 -0.001098 0.000572 -0.001363 12.39050 3.96463 0.03030 -0.005438 0.004889 -0.009407 11.00565 1.56411 0.03220 -0.000226 -0.000322 0.009686 9.61892 3.96605 0.02767 0.000829 -0.001358 0.003820 2.68951 1.56618 0.02664 0.006047 0.000617 -0.000251 15.16253 8.76649 0.03381 -0.003030 0.003271 -0.005562 13.77454 6.36637 0.02777 -0.003019 0.003648 -0.017995 12.38925 8.76626 0.02739 -0.000102 0.001180 -0.008671 5.46184 6.36605 0.02970 0.000497 0.003138 -0.020732 8.23268 1.56424 0.02964 0.001008 0.000591 0.004273 6.84775 3.96498 0.03112 0.005728 -0.003304 -0.013196 5.46014 1.56420 0.02966 0.001975 -0.001081 -0.006784 4.07487 3.96446 0.02877 -0.000601 -0.001148 -0.018054 12.38927 7.16298 2.32148 -0.002505 -0.000039 -0.006431 11.00307 4.76197 2.32383 0.005553 -0.002790 -0.007360 9.61899 7.16432 2.32404 0.010454 -0.003282 -0.004828 13.77736 4.76204 2.32224 -0.004780 -0.000458 -0.017961 11.00431 9.56352 2.32261 0.005373 -0.002230 0.005062 4.07882 2.36466 2.32754 0.006596 -0.005037 -0.000677 8.23474 9.56503 2.31734 0.009598 -0.000013 -0.003322 12.39626 2.36439 2.32885 -0.011169 -0.005489 -0.001903 8.23240 4.76287 2.32621 0.010051 -0.015652 -0.017997 6.84726 7.16151 2.32482 -0.002375 0.000926 -0.021707 5.46127 4.76159 2.32196 -0.002333 -0.003645 -0.032921 15.16219 7.16065 2.32269 -0.001531 0.001330 -0.012300 9.61948 2.36285 2.32561 -0.002730 -0.007414 0.004621 13.77519 9.56501 2.32652 0.001583 -0.000507 0.002354 6.84556 2.36311 2.32682 0.014346 -0.005479 0.002299 16.54907 9.55939 2.33088 -0.006327 0.009758 0.005324 5.46533 3.15747 4.58481 -0.024034 -0.018838 -0.069300 4.07246 5.55810 4.56697 -0.006514 -0.002527 -0.056393 2.69072 3.15652 4.58808 -0.018652 -0.005632 -0.035066 12.38332 5.55461 4.57404 0.007029 0.002248 -0.006315 6.85101 0.76102 4.58716 -0.017375 -0.013984 -0.011954 11.00444 7.95801 4.57979 0.002266 -0.000300 -0.000764 4.07583 0.75586 4.57942 -0.001389 0.002922 0.002318 13.77609 7.96518 4.57487 0.001407 0.000127 -0.004662 9.61865 5.55091 4.58614 0.031435 0.008891 -0.070970 8.24065 3.15223 4.58539 0.016900 -0.016062 -0.061206 6.85370 5.55510 4.57440 -0.017780 0.018736 -0.102455 11.00303 3.15554 4.58454 0.032407 -0.029158 -0.028458 8.23296 7.96308 4.57457 0.002847 0.064443 -0.069850 1.30182 0.75859 4.57978 0.009701 -0.001991 0.015772 5.46206 7.95937 4.58523 -0.003139 0.017857 -0.031928 9.61732 0.76044 4.58812 0.016886 -0.016193 -0.002008 6.85276 3.93363 6.84645 -0.027828 0.019064 -0.155636 5.45904 1.54012 6.88007 -0.007014 -0.002960 0.031113 4.05710 3.94652 6.85283 -0.029016 0.000202 -0.025557 8.23610 1.54826 6.90606 -0.004298 -0.013251 -0.087010 5.46836 6.36394 6.83197 -0.017589 0.029232 -0.046964 15.15602 8.75979 6.88437 0.010487 -0.016566 0.017561 13.75342 6.36488 6.84351 0.002259 -0.000134 -0.006012 12.38663 8.75700 6.87829 -0.003291 -0.012834 0.026066 2.68508 1.54288 6.87881 -0.007133 0.010992 0.017448 12.37798 3.95064 6.88055 0.029386 0.005462 0.013038 11.00294 1.54986 6.88132 0.008947 -0.008826 0.039544 9.62829 3.94223 6.89698 0.048621 0.021782 -0.201040 9.61956 8.75188 6.87903 0.017384 0.043918 0.016537 8.25304 6.37500 6.85503 0.014670 0.044380 -0.095379 6.85267 8.75855 6.88160 -0.013652 0.023789 0.015675 10.99911 6.34833 6.88227 0.031907 0.028601 0.020942 8.22253 3.77815 9.60017 0.110589 0.423215 -0.288850 8.20750 5.51183 8.93500 0.213457 -0.091604 -0.521019 5.55546 4.75766 9.47519 -0.180797 0.130688 0.070237 4.75222 6.09961 9.42814 -0.105680 -0.150226 0.077055 7.65727 4.75957 9.29370 -0.285123 -0.163165 -0.147055 4.71132 5.15590 9.16751 0.056197 0.068671 0.305168 8.48441 3.39170 10.86155 0.325821 -0.629798 0.130962 6.37785 4.53110 11.58023 0.717848 0.118261 -0.068427 7.78696 4.69132 11.19935 -0.976425 0.136449 1.608077 ----------------------------------------------------------------------------------- total drift: -0.000168 -0.000276 -0.004596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8216618582 eV energy without entropy= -453.8203412816 energy(sigma->0) = -453.82122167 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.835 25 0.366 0.273 7.198 7.837 26 0.366 0.273 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.194 7.836 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.193 7.834 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.837 41 0.366 0.273 7.199 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.840 46 0.366 0.273 7.198 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.222 7.807 50 0.375 0.214 7.206 7.794 51 0.363 0.212 7.212 7.787 52 0.375 0.214 7.205 7.793 53 0.367 0.218 7.215 7.800 54 0.375 0.214 7.205 7.794 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.215 7.214 7.805 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.221 7.829 63 0.375 0.215 7.204 7.794 64 0.376 0.217 7.202 7.795 65 0.982 0.752 0.347 2.081 66 1.136 0.648 0.339 2.123 67 1.160 0.638 0.349 2.147 68 1.169 0.624 0.348 2.140 69 0.152 0.633 0.000 0.785 70 0.148 0.638 0.000 0.786 71 0.153 0.629 0.000 0.782 72 0.154 0.623 0.000 0.777 73 0.524 0.681 0.102 1.307 -------------------------------------------------- tot 29.27 21.50 462.36 513.13 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): 6052.155 User time (sec): 4861.727 System time (sec): 1190.427 Elapsed time (sec): 6064.964 Maximum memory used (kb): 215584. Average memory used (kb): N/A Minor page faults: 151303 Major page faults: 0 Voluntary context switches: 3451