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 2024.09.21 06:15:26 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 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 15 2.77 11 2.77 3 2.77 1 2.77 8 2.77 4 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 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 14 2.77 1 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 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 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 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 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 22 2.80 21 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 40 2.77 38 2.77 36 2.77 19 2.77 21 2.77 28 2.77 18 2.77 20 2.77 30 2.77 1 2.80 10 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 19 2.77 24 2.77 20 2.77 17 2.77 44 2.77 7 2.80 5 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.77 17 2.77 21 2.77 23 2.77 41 2.77 18 2.77 26 2.77 25 2.77 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 22 2.77 18 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 23 2.77 30 2.77 38 2.77 17 2.77 19 2.77 22 2.77 31 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 31 2.77 39 2.77 21 2.77 24 2.77 23 2.77 20 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 45 2.76 39 2.77 21 2.77 24 2.77 19 2.77 22 2.77 32 2.77 46 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 46 2.77 20 2.77 23 2.77 22 2.77 18 2.77 29 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.746 0.080- 43 2.75 45 2.76 47 2.77 32 2.77 27 2.77 28 2.77 25 2.77 19 2.77 23 2.78 3 2.79 12 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 33 2.77 25 2.77 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 40 2.77 32 2.77 20 2.77 47 2.77 27 2.77 26 2.77 17 2.77 30 2.77 9 2.79 12 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 29 2.77 48 2.77 32 2.77 17 2.77 28 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 25 2.77 27 2.77 37 2.77 29 2.77 21 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.328 0.328 0.157- 49 2.75 22 2.76 31 2.76 37 2.77 39 2.77 27 2.77 35 2.78 43 2.78 34 2.78 42 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 40 2.78 33 2.78 47 2.78 53 2.78 43 2.78 51 2.80 55 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 44 2.77 22 2.77 46 2.77 39 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 48 2.77 31 2.77 21 2.77 39 2.77 38 2.77 50 2.80 56 2.80 52 2.80 38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 37 2.77 41 2.77 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.76 21 2.77 22 2.77 23 2.77 33 2.77 38 2.77 35 2.77 46 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.830 0.157- 30 2.76 28 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.158- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 43 2.77 44 2.77 19 2.77 38 2.77 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.158- 29 2.75 49 2.76 48 2.76 44 2.76 31 2.76 37 2.77 41 2.77 25 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.329 0.579 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 53 2.77 33 2.78 47 2.78 45 2.78 42 2.78 34 2.78 49 2.78 62 2.80 44 0.829 0.328 0.158- 24 2.76 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.77 60 2.78 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 19 2.76 39 2.76 26 2.76 46 2.76 62 2.77 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 24 2.77 47 2.77 48 2.77 39 2.77 23 2.77 57 2.80 63 2.80 59 2.80 47 0.078 0.829 0.158- 53 2.75 32 2.76 46 2.77 48 2.77 26 2.77 28 2.77 45 2.77 40 2.77 43 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 42 2.76 44 2.77 32 2.77 40 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 33 2.75 42 2.76 52 2.77 50 2.77 43 2.78 60 2.79 53 2.79 51 2.79 62 2.82 50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80 33 2.82 51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 68 2.74 47 2.75 63 2.77 54 2.77 43 2.77 34 2.78 62 2.79 49 2.79 55 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.78 58 2.78 51 2.79 53 2.80 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 41 2.80 62 2.80 61 0.412 0.912 0.237- 62 2.74 50 2.75 56 2.76 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.665 0.235- 66 2.21 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80 60 2.80 49 2.82 63 0.162 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.81 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 56 2.77 61 2.77 41 2.81 36 2.81 38 2.81 65 0.540 0.405 0.332- 69 1.11 71 1.37 66 1.79 73 1.88 66 0.457 0.573 0.305- 69 1.02 65 1.79 62 2.21 67 0.252 0.497 0.327- 70 0.97 68 1.56 68 0.109 0.637 0.325- 70 0.98 67 1.56 53 2.74 69 0.444 0.496 0.319- 66 1.02 65 1.11 70 0.156 0.538 0.317- 67 0.97 68 0.98 71 0.589 0.346 0.374- 65 1.37 72 0.343 0.466 0.400- 73 0.461 0.486 0.389- 65 1.88 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) 0.660829960 0.663035180 0.000903940 0.411045300 0.912987630 0.000695400 0.411079990 0.663121950 0.000994980 0.160955170 0.913012840 0.000987030 0.910958450 0.412962110 0.001012800 0.911191840 0.162845550 0.001186650 0.661006150 0.413035220 0.000981580 0.161042420 0.163105970 0.000916990 0.910984570 0.913033960 0.001170150 0.910747210 0.663086310 0.000873270 0.660880860 0.913002040 0.000909350 0.161064120 0.663039110 0.000932970 0.661029110 0.162898160 0.001055880 0.411203800 0.412873980 0.001028800 0.410991970 0.162851520 0.000997540 0.161036480 0.412842100 0.000913270 0.744371710 0.745992740 0.079863270 0.744469490 0.495839460 0.079959070 0.494607730 0.746071150 0.079939190 0.994524520 0.495895700 0.079794250 0.494589600 0.995959340 0.079958280 0.244848350 0.246110560 0.080078000 0.244684650 0.996158490 0.079730240 0.994843710 0.246060030 0.080124140 0.494734270 0.495762310 0.079978690 0.244593060 0.745841890 0.079900790 0.244623030 0.495780250 0.079702300 0.994559930 0.745810740 0.079860120 0.744587380 0.245921400 0.080076790 0.744325590 0.996150960 0.080095500 0.494618240 0.245943170 0.080087370 0.994692580 0.995670000 0.080276270 0.328397160 0.328463840 0.157487800 0.077730040 0.578763140 0.156899970 0.077964860 0.328540800 0.157722050 0.827638500 0.578474610 0.157413050 0.578136360 0.079032440 0.157896600 0.578130880 0.828779650 0.157666870 0.328172380 0.078747010 0.157670750 0.827684290 0.829589680 0.157470880 0.578736870 0.578219700 0.157575290 0.579471280 0.327988950 0.157626020 0.328587500 0.578777400 0.156960650 0.828641310 0.328171290 0.157716180 0.327479790 0.830159860 0.157181260 0.077999550 0.078921270 0.157749680 0.077963510 0.829191130 0.157728420 0.828121800 0.078914320 0.157972770 0.412495290 0.409967950 0.234845610 0.412046500 0.160374840 0.237030620 0.160072370 0.410796870 0.235591610 0.662266680 0.160943290 0.237320280 0.161453230 0.662910910 0.234882250 0.910989680 0.912084210 0.237131360 0.909020070 0.662853270 0.235517000 0.661147910 0.911925150 0.236933300 0.161599940 0.160827560 0.236914890 0.910902530 0.411501420 0.236953090 0.911755320 0.161294310 0.237106610 0.663630000 0.410780960 0.236502560 0.411711700 0.912127480 0.236901450 0.412145610 0.664861870 0.235278360 0.161605460 0.912508720 0.237017220 0.661577360 0.661485130 0.237040840 0.540135230 0.405316340 0.331768840 0.457264310 0.572724160 0.304851950 0.251579620 0.497425560 0.326864270 0.109207030 0.637085710 0.325378290 0.443667670 0.496330070 0.318854130 0.155652560 0.538478580 0.316678330 0.589431110 0.346297890 0.374045990 0.343090720 0.465879920 0.399761860 0.461138970 0.486100360 0.388887550 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) 0.66082996 0.66303518 0.00090394 0.41104530 0.91298763 0.00069540 0.41107999 0.66312195 0.00099498 0.16095517 0.91301284 0.00098703 0.91095845 0.41296211 0.00101280 0.91119184 0.16284555 0.00118665 0.66100615 0.41303522 0.00098158 0.16104242 0.16310597 0.00091699 0.91098457 0.91303396 0.00117015 0.91074721 0.66308631 0.00087327 0.66088086 0.91300204 0.00090935 0.16106412 0.66303911 0.00093297 0.66102911 0.16289816 0.00105588 0.41120380 0.41287398 0.00102880 0.41099197 0.16285152 0.00099754 0.16103648 0.41284210 0.00091327 0.74437171 0.74599274 0.07986327 0.74446949 0.49583946 0.07995907 0.49460773 0.74607115 0.07993919 0.99452452 0.49589570 0.07979425 0.49458960 0.99595934 0.07995828 0.24484835 0.24611056 0.08007800 0.24468465 0.99615849 0.07973024 0.99484371 0.24606003 0.08012414 0.49473427 0.49576231 0.07997869 0.24459306 0.74584189 0.07990079 0.24462303 0.49578025 0.07970230 0.99455993 0.74581074 0.07986012 0.74458738 0.24592140 0.08007679 0.74432559 0.99615096 0.08009550 0.49461824 0.24594317 0.08008737 0.99469258 0.99567000 0.08027627 0.32839716 0.32846384 0.15748780 0.07773004 0.57876314 0.15689997 0.07796486 0.32854080 0.15772205 0.82763850 0.57847461 0.15741305 0.57813636 0.07903244 0.15789660 0.57813088 0.82877965 0.15766687 0.32817238 0.07874701 0.15767075 0.82768429 0.82958968 0.15747088 0.57873687 0.57821970 0.15757529 0.57947128 0.32798895 0.15762602 0.32858750 0.57877740 0.15696065 0.82864131 0.32817129 0.15771618 0.32747979 0.83015986 0.15718126 0.07799955 0.07892127 0.15774968 0.07796351 0.82919113 0.15772842 0.82812180 0.07891432 0.15797277 0.41249529 0.40996795 0.23484561 0.41204650 0.16037484 0.23703062 0.16007237 0.41079687 0.23559161 0.66226668 0.16094329 0.23732028 0.16145323 0.66291091 0.23488225 0.91098968 0.91208421 0.23713136 0.90902007 0.66285327 0.23551700 0.66114791 0.91192515 0.23693330 0.16159994 0.16082756 0.23691489 0.91090253 0.41150142 0.23695309 0.91175532 0.16129431 0.23710661 0.66363000 0.41078096 0.23650256 0.41171170 0.91212748 0.23690145 0.41214561 0.66486187 0.23527836 0.16160546 0.91250872 0.23701722 0.66157736 0.66148513 0.23704084 0.54013523 0.40531634 0.33176884 0.45726431 0.57272416 0.30485195 0.25157962 0.49742556 0.32686427 0.10920703 0.63708571 0.32537829 0.44366767 0.49633007 0.31885413 0.15565256 0.53847858 0.31667833 0.58943111 0.34629789 0.37404599 0.34309072 0.46587992 0.39976186 0.46113897 0.48610036 0.38888755 position of ions in cartesian coordinates (Angst): 11.00205695 6.36615644 0.02626164 9.61831835 8.76608400 0.02020305 8.23358524 6.36698957 0.02890657 6.84573406 8.76632605 0.02867560 12.38893891 3.96507075 0.02942428 11.00501802 1.56356748 0.03447504 9.61814826 3.96577272 0.02851727 2.68963073 1.56606791 0.02664077 15.16135141 8.76652884 0.03399568 13.77314771 6.36664737 0.02537060 12.38829987 8.76622236 0.02641881 5.46122530 6.36619418 0.02710503 8.23178072 1.56407262 0.03067586 6.84772099 3.96422456 0.02988912 5.45938563 1.56362480 0.02898094 4.07396443 3.96391847 0.02653270 12.38814692 7.16267648 2.32022061 11.00251899 4.76082064 2.32300383 9.61947354 7.16342933 2.32242627 13.77516564 4.76136063 2.31821541 11.00451503 9.56273990 2.32298088 4.07891035 2.36303951 2.32645903 8.23494805 9.56465204 2.31635577 12.39375311 2.36255434 2.32779951 8.23330213 4.76007989 2.32357384 6.84631523 7.16122809 2.32131066 5.46044350 4.76025214 2.31554404 15.16094956 7.16092900 2.32012909 9.61841794 2.36122328 2.32642388 13.77437499 9.56457974 2.32696745 6.84715599 2.36143231 2.32673125 16.54750236 9.55996179 2.33221926 5.46172880 3.15375753 4.57540042 4.07012920 5.55701538 4.55832254 2.68563778 3.15449646 4.58220595 12.38268917 5.55424505 4.57322875 6.84785180 0.75883285 4.58727705 11.00397665 7.95755801 4.58060284 4.07494411 0.75609229 4.58071556 13.77524048 7.96533554 4.57490886 9.62172883 5.55179752 4.57794222 8.24272970 3.14919786 4.57941605 6.85143959 5.55715230 4.56008544 11.00626347 3.15094860 4.58203541 8.23268443 7.97081015 4.56649470 1.30226919 0.75776545 4.58300867 5.46095251 7.96150885 4.58239101 9.61876036 0.75769872 4.58948997 6.84593018 3.93632221 6.82283138 5.45734775 1.53984487 6.88631119 4.05193781 3.94428112 6.84450448 8.23466481 1.54530286 6.89472651 5.46482865 6.36496326 6.82389586 15.15614317 8.75740978 6.88923793 13.75270724 6.36440983 6.84233687 12.38529094 8.75588256 6.88348381 2.68318164 1.54419168 6.88294895 12.38022166 3.95104588 6.88405875 11.00266605 1.54867320 6.88851888 9.63474224 3.94412836 6.87096977 9.62093846 8.75782524 6.88255849 8.25504482 6.38369547 6.83540381 6.85014920 8.76148573 6.88592188 11.00175067 6.35127358 6.88660810 8.23527535 3.89165961 9.63868497 8.24451057 5.49903189 8.85668440 5.54669120 4.77604964 9.49619538 4.74241962 6.11700166 9.45302408 7.67027924 4.76553125 9.26348150 4.71073290 5.17022171 9.20026926 8.45464801 3.32499181 10.86693814 6.38639388 4.47316303 11.61404619 7.80727390 4.66731032 11.29812125 -------------------------------------------------------------------------------------------------------- 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 4624 (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) : 0.4228905E+04 (-0.2538636E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14434.667217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737999 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404806.04537523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07762959 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00443938 eigenvalues EBANDS = 2475.87810922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.90489909 eV energy without entropy = 4228.90045971 energy(sigma->0) = 4228.90341930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4331530E+04 (-0.3929814E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14434.667217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737999 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404806.04537523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07762959 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00400985 eigenvalues EBANDS = -1855.65153372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.62517337 eV energy without entropy = -102.62918323 energy(sigma->0) = -102.62650999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3230376E+03 (-0.3022995E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14434.667217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737999 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404806.04537523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07762959 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01070086 eigenvalues EBANDS = -2178.69584748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.66279613 eV energy without entropy = -425.67349699 energy(sigma->0) = -425.66636308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.8680391E+01 (-0.8567011E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14434.667217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737999 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404806.04537523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07762959 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01128185 eigenvalues EBANDS = -2187.37681981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.34318746 eV energy without entropy = -434.35446931 energy(sigma->0) = -434.34694808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.3051891E+00 (-0.3043100E+00) number of electron 674.0000008 magnetization 69.8722433 augmentation part 188.3149207 magnetization 53.6373835 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14434.667217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98508E+01 rms(broyden)= 0.98504E+01 rms(prec ) = 0.99269E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737999 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404806.04537523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07762959 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01140374 eigenvalues EBANDS = -2187.68213085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.64837661 eV energy without entropy = -434.65978036 energy(sigma->0) = -434.65217786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4712516E+02 (-0.1099846E+02) number of electron 674.0000009 magnetization 67.3130624 augmentation part 199.4848490 magnetization 50.0890601 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.811942 electrons x Angstroem Tr[quadrupol] -14421.403856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019287 eV added-field ion interaction 6.847048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73159E+01 rms(broyden)= 0.73152E+01 rms(prec ) = 0.78730E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 0.8622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.48005384 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -403968.12791797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.56139448 PAW double counting = 51974.31206820 -50266.25165751 entropy T*S EENTRO = 0.00017864 eigenvalues EBANDS = -2899.97812778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.52321566 eV energy without entropy = -387.52339430 energy(sigma->0) = -387.52327521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.4097446E+03 (-0.4285624E+02) number of electron 674.0000008 magnetization 65.9154955 augmentation part 181.8992129 magnetization 45.4279383 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.501932 electrons x Angstroem Tr[quadrupol] -14439.151391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.236783 eV added-field ion interaction -132.427942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15475E+02 rms(broyden)= 0.15474E+02 rms(prec ) = 0.20489E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5683 1.0063 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1219.98756804 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404774.60285254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.86114012 PAW double counting = 55615.63251285 -53938.54467244 entropy T*S EENTRO = -0.00838252 eigenvalues EBANDS = -2322.07395015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -797.26784420 eV energy without entropy = -797.25946168 energy(sigma->0) = -797.26505003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9915 total energy-change (2. order) : 0.3076173E+03 (-0.9558378E+01) number of electron 674.0000009 magnetization 62.9298302 augmentation part 195.3183690 magnetization 51.4372616 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.160743 electrons x Angstroem Tr[quadrupol] -14439.967035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039417 eV added-field ion interaction 34.031123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88870E+01 rms(broyden)= 0.88867E+01 rms(prec ) = 0.99546E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6113 1.3495 0.3275 0.1567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.64399875 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404614.30753719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.50484594 PAW double counting = 57489.61734275 -55835.52496347 entropy T*S EENTRO = -0.00070395 eigenvalues EBANDS = -2319.06433986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -489.65056460 eV energy without entropy = -489.64986065 energy(sigma->0) = -489.65032995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.5319397E+02 (-0.6837702E+01) number of electron 674.0000009 magnetization 60.3051115 augmentation part 199.3284885 magnetization 50.0135459 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.270288 electrons x Angstroem Tr[quadrupol] -14420.327620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047208 eV added-field ion interaction -25.872566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64841E+01 rms(broyden)= 0.64839E+01 rms(prec ) = 0.90172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 1.6823 0.6626 0.3417 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.73251919 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -403973.96356121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.02103826 PAW double counting = 60308.58786580 -58685.56789957 entropy T*S EENTRO = 0.00187540 eigenvalues EBANDS = -2820.74922261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.45659231 eV energy without entropy = -436.45846771 energy(sigma->0) = -436.45721744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) : 0.6913020E+02 (-0.3252683E+01) number of electron 674.0000009 magnetization 58.1583167 augmentation part 199.9795227 magnetization 41.2963757 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.158272 electrons x Angstroem Tr[quadrupol] -14446.167038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039249 eV added-field ion interaction -30.502797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22393E+01 rms(broyden)= 0.22390E+01 rms(prec ) = 0.23413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 1.9611 0.5791 0.5791 0.3315 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.11024644 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404588.34577335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54219260 PAW double counting = 60717.43413942 -59090.31384078 entropy T*S EENTRO = 0.00031971 eigenvalues EBANDS = -2141.23446871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.32639224 eV energy without entropy = -367.32671195 energy(sigma->0) = -367.32649881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) :-0.3803215E+01 (-0.1296235E+01) number of electron 674.0000009 magnetization 56.8648311 augmentation part 201.3119699 magnetization 41.6694496 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.278954 electrons x Angstroem Tr[quadrupol] -14439.024505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002277 eV added-field ion interaction -10.675374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22296E+01 rms(broyden)= 0.22290E+01 rms(prec ) = 0.23844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 2.0750 0.1189 0.5178 0.5178 0.5641 0.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.97464230 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404402.97092173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76264164 PAW double counting = 61528.21499200 -59908.99848380 entropy T*S EENTRO = -0.00154231 eigenvalues EBANDS = -2339.59172798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.12960745 eV energy without entropy = -371.12806513 energy(sigma->0) = -371.12909334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.2232720E+00 (-0.3674050E+00) number of electron 674.0000009 magnetization 54.8798395 augmentation part 201.2544379 magnetization 37.3384326 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.222970 electrons x Angstroem Tr[quadrupol] -14439.605065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction 9.198147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17691E+01 rms(broyden)= 0.17690E+01 rms(prec ) = 0.21902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 2.1726 0.6606 0.6606 0.6814 0.1189 0.3189 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.84898465 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404408.35875321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.84347484 PAW double counting = 61768.93631468 -60150.88022666 entropy T*S EENTRO = 0.00296478 eigenvalues EBANDS = -2353.22643097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.35287946 eV energy without entropy = -371.35584424 energy(sigma->0) = -371.35386772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10140 total energy-change (2. order) :-0.4279585E+01 (-0.2488885E+00) number of electron 674.0000009 magnetization 53.3607713 augmentation part 200.8528397 magnetization 37.7399494 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.277169 electrons x Angstroem Tr[quadrupol] -14436.416744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002247 eV added-field ion interaction 10.607056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14509E+01 rms(broyden)= 0.14508E+01 rms(prec ) = 0.15562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6826 2.0848 0.8032 0.8032 0.5470 0.5470 0.1189 0.2783 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25710117 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404376.30668289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.34260687 PAW double counting = 62037.20503657 -60420.47913077 entropy T*S EENTRO = -0.00767398 eigenvalues EBANDS = -2386.12451419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.63246480 eV energy without entropy = -375.62479082 energy(sigma->0) = -375.62990681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) :-0.3748997E+01 (-0.1656904E+00) number of electron 674.0000009 magnetization 52.1897734 augmentation part 200.6682645 magnetization 35.9556130 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.182778 electrons x Angstroem Tr[quadrupol] -14434.257086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000977 eV added-field ion interaction 5.904107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13267E+01 rms(broyden)= 0.13266E+01 rms(prec ) = 0.15448E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 1.9383 0.9882 0.9882 0.5374 0.5374 0.1189 0.2610 0.2610 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55542171 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404351.03961730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91709282 PAW double counting = 61953.00170818 -60334.32117953 entropy T*S EENTRO = -0.00247226 eigenvalues EBANDS = -2409.97320790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.38146184 eV energy without entropy = -379.37898958 energy(sigma->0) = -379.38063775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) :-0.2937657E+01 (-0.1156127E+00) number of electron 674.0000009 magnetization 49.8055314 augmentation part 200.5165580 magnetization 33.8555763 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.122325 electrons x Angstroem Tr[quadrupol] -14434.343765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction 2.856415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11206E+01 rms(broyden)= 0.11206E+01 rms(prec ) = 0.13011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 1.6960 1.3185 1.3185 0.5225 0.5225 0.4972 0.1189 0.3245 0.3245 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.50826972 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404357.55907928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.09003190 PAW double counting = 61748.19980145 -60126.59470192 entropy T*S EENTRO = -0.00140078 eigenvalues EBANDS = -2404.44283225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31911873 eV energy without entropy = -382.31771795 energy(sigma->0) = -382.31865180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.5516950E+01 (-0.2013234E+00) number of electron 674.0000009 magnetization 47.4436920 augmentation part 200.2959950 magnetization 32.3865092 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.291806 electrons x Angstroem Tr[quadrupol] -14434.083910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002491 eV added-field ion interaction 4.202060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10083E+01 rms(broyden)= 0.10082E+01 rms(prec ) = 0.10840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7117 1.8595 1.8595 1.0531 0.6818 0.5634 0.5634 0.1189 0.3225 0.3225 0.2734 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85186111 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404365.12875282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.37917166 PAW double counting = 61715.82093858 -60093.27334593 entropy T*S EENTRO = -0.00139597 eigenvalues EBANDS = -2400.96533750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.83606843 eV energy without entropy = -387.83467246 energy(sigma->0) = -387.83560311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.3478903E+01 (-0.9180563E-01) number of electron 674.0000009 magnetization 45.9084114 augmentation part 200.2512039 magnetization 31.2545548 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.421450 electrons x Angstroem Tr[quadrupol] -14433.707821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005196 eV added-field ion interaction 17.386029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67770E+00 rms(broyden)= 0.67767E+00 rms(prec ) = 0.70747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.9661 1.9661 0.8585 0.8585 0.5846 0.5846 0.4967 0.1189 0.3057 0.2938 0.2938 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.03312541 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404352.45116264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.53453226 PAW double counting = 61768.91587605 -60146.99386586 entropy T*S EENTRO = -0.00170143 eigenvalues EBANDS = -2426.83256723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.31497101 eV energy without entropy = -391.31326958 energy(sigma->0) = -391.31440387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) :-0.2470044E+01 (-0.3079887E-01) number of electron 674.0000009 magnetization 43.7863758 augmentation part 200.2931332 magnetization 29.6464207 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.428601 electrons x Angstroem Tr[quadrupol] -14433.395022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005374 eV added-field ion interaction 22.796192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66748E+00 rms(broyden)= 0.66747E+00 rms(prec ) = 0.71186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 2.0622 2.0622 0.9103 0.9103 0.5824 0.5824 0.5618 0.5618 0.1189 0.3148 0.3148 0.2424 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.44310997 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404336.28469003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.62784522 PAW double counting = 61739.35008372 -60117.48613187 entropy T*S EENTRO = -0.00684865 eigenvalues EBANDS = -2448.90917538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.78501458 eV energy without entropy = -393.77816593 energy(sigma->0) = -393.78273170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.2305401E+01 (-0.4535428E-01) number of electron 674.0000009 magnetization 39.6899591 augmentation part 200.3326064 magnetization 26.3647116 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.447711 electrons x Angstroem Tr[quadrupol] -14432.900504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005864 eV added-field ion interaction 23.812602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67727E+00 rms(broyden)= 0.67726E+00 rms(prec ) = 0.73113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 2.5567 2.0321 1.2586 1.2586 0.5633 0.5633 0.6364 0.6364 0.1189 0.3158 0.3158 0.2039 0.2572 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.45903063 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404324.32724750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.09508875 PAW double counting = 61695.49652288 -60073.50338815 entropy T*S EENTRO = -0.01425452 eigenvalues EBANDS = -2462.77696039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.09041586 eV energy without entropy = -396.07616134 energy(sigma->0) = -396.08566435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12402 total energy-change (2. order) :-0.3725516E+01 (-0.1329385E+00) number of electron 674.0000009 magnetization 35.8137254 augmentation part 200.3329106 magnetization 23.9838732 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.484738 electrons x Angstroem Tr[quadrupol] -14432.719255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006874 eV added-field ion interaction 27.228269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64444E+00 rms(broyden)= 0.64443E+00 rms(prec ) = 0.68377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8149 3.2157 1.9933 1.4126 1.4126 0.5680 0.5680 0.6426 0.6426 0.1189 0.3500 0.3073 0.3073 0.2673 0.2048 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.87368698 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404318.04552511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.67958708 PAW double counting = 61618.34945964 -59995.89632414 entropy T*S EENTRO = -0.01520488 eigenvalues EBANDS = -2474.24240380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.81593179 eV energy without entropy = -399.80072691 energy(sigma->0) = -399.81086349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12173 total energy-change (2. order) :-0.3437887E+01 (-0.1014701E+00) number of electron 674.0000009 magnetization 30.0057723 augmentation part 200.2382873 magnetization 19.3849590 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.497109 electrons x Angstroem Tr[quadrupol] -14432.790656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007230 eV added-field ion interaction 24.956766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48767E+00 rms(broyden)= 0.48766E+00 rms(prec ) = 0.49836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9133 4.4462 2.2129 1.5595 1.5595 0.6989 0.6989 0.5740 0.5740 0.5620 0.1189 0.3115 0.3115 0.3296 0.2502 0.2056 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.60182887 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404323.01403281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.13819620 PAW double counting = 61542.17607651 -59919.08937132 entropy T*S EENTRO = -0.01457579 eigenvalues EBANDS = -2468.53273258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.25381848 eV energy without entropy = -403.23924269 energy(sigma->0) = -403.24895989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13025 total energy-change (2. order) :-0.5218961E+01 (-0.1901624E+00) number of electron 674.0000009 magnetization 25.6438276 augmentation part 200.0148878 magnetization 17.1671047 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.399530 electrons x Angstroem Tr[quadrupol] -14433.657724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004670 eV added-field ion interaction 16.481796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44794E+00 rms(broyden)= 0.44792E+00 rms(prec ) = 0.45878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 5.5687 2.2854 1.6140 1.6140 0.7403 0.7403 0.5720 0.5720 0.5221 0.4476 0.1189 0.3108 0.3108 0.2906 0.2563 0.2045 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12941837 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404342.89915326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.97004934 PAW double counting = 61402.69598116 -59778.54903381 entropy T*S EENTRO = -0.01922600 eigenvalues EBANDS = -2442.28160799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47277976 eV energy without entropy = -408.45355375 energy(sigma->0) = -408.46637109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12197 total energy-change (2. order) :-0.2491056E+01 (-0.8600387E-01) number of electron 674.0000009 magnetization 23.7211242 augmentation part 199.9344243 magnetization 17.1732242 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.279796 electrons x Angstroem Tr[quadrupol] -14434.621245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002290 eV added-field ion interaction 10.707583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46805E+00 rms(broyden)= 0.46804E+00 rms(prec ) = 0.47949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 5.7347 2.3010 1.6260 1.6260 0.7458 0.7458 0.5712 0.5712 0.4878 0.4878 0.1189 0.3106 0.3106 0.2853 0.2600 0.2028 0.2028 0.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.35758488 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404355.06843222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89306343 PAW double counting = 61315.24462623 -59690.76508277 entropy T*S EENTRO = -0.02971388 eigenvalues EBANDS = -2425.07667412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96383600 eV energy without entropy = -410.93412213 energy(sigma->0) = -410.95393138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.7324244E+00 (-0.1690331E-01) number of electron 674.0000009 magnetization 24.0847585 augmentation part 199.9168641 magnetization 18.5099249 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.206183 electrons x Angstroem Tr[quadrupol] -14435.141865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction 6.044940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47459E+00 rms(broyden)= 0.47459E+00 rms(prec ) = 0.48315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 5.6321 2.2739 1.6083 1.6083 0.7585 0.7585 0.5708 0.5708 0.4133 0.5248 0.5248 0.1189 0.3095 0.3095 0.3062 0.2562 0.2078 0.2078 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69598923 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404361.06487501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25583610 PAW double counting = 61285.73482987 -59661.27522577 entropy T*S EENTRO = -0.03099534 eigenvalues EBANDS = -2414.49261190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69626038 eV energy without entropy = -411.66526504 energy(sigma->0) = -411.68592860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) : 0.1169610E+00 (-0.1407518E-02) number of electron 674.0000009 magnetization 26.2487396 augmentation part 199.9229877 magnetization 20.4699398 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.220692 electrons x Angstroem Tr[quadrupol] -14435.021667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001425 eV added-field ion interaction 7.128808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47540E+00 rms(broyden)= 0.47540E+00 rms(prec ) = 0.48568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9151 5.6063 2.2463 1.5819 1.5819 1.2604 0.7941 0.7941 0.5697 0.5697 0.5636 0.5636 0.1189 0.3091 0.3091 0.3148 0.2747 0.2486 0.2068 0.2001 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.77967515 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404359.39004972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36286506 PAW double counting = 61291.12700919 -59666.67951838 entropy T*S EENTRO = -0.03131387 eigenvalues EBANDS = -2417.22875922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57929935 eV energy without entropy = -411.54798548 energy(sigma->0) = -411.56886140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11636 total energy-change (2. order) : 0.6127273E+00 (-0.1021503E-01) number of electron 674.0000009 magnetization 29.3791731 augmentation part 199.9720423 magnetization 22.2575964 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.282406 electrons x Angstroem Tr[quadrupol] -14434.162468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002333 eV added-field ion interaction 9.122271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46091E+00 rms(broyden)= 0.46090E+00 rms(prec ) = 0.47895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 5.8620 2.9055 2.2369 1.5616 1.5616 0.8838 0.8838 0.5679 0.5679 0.5886 0.5886 0.5258 0.1189 0.3116 0.3116 0.3220 0.2610 0.2526 0.2052 0.1998 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.77223059 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404347.29433572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95603465 PAW double counting = 61319.88394837 -59695.52973385 entropy T*S EENTRO = -0.02677038 eigenvalues EBANDS = -2431.20873811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96657201 eV energy without entropy = -410.93980163 energy(sigma->0) = -410.95764855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12746 total energy-change (2. order) : 0.2615131E+00 (-0.1519548E-01) number of electron 674.0000009 magnetization 34.4075765 augmentation part 199.9957770 magnetization 25.6097296 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.342299 electrons x Angstroem Tr[quadrupol] -14433.384224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003428 eV added-field ion interaction 11.056949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47780E+00 rms(broyden)= 0.47779E+00 rms(prec ) = 0.48719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 5.8852 4.8538 2.2480 1.5568 1.5568 0.9505 0.9505 0.5689 0.5689 0.6209 0.6209 0.5359 0.1189 0.3454 0.3112 0.3112 0.2969 0.2544 0.2383 0.2054 0.1997 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70581321 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404337.77840408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47230919 PAW double counting = 61349.94273759 -59725.61980037 entropy T*S EENTRO = -0.00979514 eigenvalues EBANDS = -2442.89871170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70505887 eV energy without entropy = -410.69526373 energy(sigma->0) = -410.70179382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13375 total energy-change (2. order) : 0.4774063E+00 (-0.1989033E-01) number of electron 674.0000009 magnetization 27.6534248 augmentation part 199.9736085 magnetization 17.4770103 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.434282 electrons x Angstroem Tr[quadrupol] -14432.367105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005518 eV added-field ion interaction 12.732446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68087E+00 rms(broyden)= 0.68087E+00 rms(prec ) = 0.68908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 7.1931 2.2154 1.4507 1.4507 1.5880 1.5880 0.9824 0.9824 0.5692 0.5692 0.6450 0.6450 0.5760 0.1189 0.3398 0.3117 0.3117 0.3052 0.2535 0.2448 0.2053 0.1997 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.37922136 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404328.59759917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48051243 PAW double counting = 61387.63284698 -59763.23811032 entropy T*S EENTRO = -0.00357961 eigenvalues EBANDS = -2454.36173668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22765257 eV energy without entropy = -410.22407296 energy(sigma->0) = -410.22645936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13697 total energy-change (2. order) :-0.1523118E+01 (-0.3265275E-01) number of electron 674.0000009 magnetization 19.2254301 augmentation part 199.9735081 magnetization 10.8554649 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.246816 electrons x Angstroem Tr[quadrupol] -14434.445688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001782 eV added-field ion interaction 6.499835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56444E+00 rms(broyden)= 0.56444E+00 rms(prec ) = 0.58350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 9.7316 2.1854 1.7544 1.7544 1.7127 1.7127 0.9947 0.9947 0.5696 0.5696 0.6589 0.6589 0.5869 0.1189 0.3659 0.3118 0.3118 0.3114 0.2631 0.2488 0.2418 0.2053 0.1997 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.15034555 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404353.94623552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63643864 PAW double counting = 61333.13238870 -59708.82369496 entropy T*S EENTRO = -0.01337078 eigenvalues EBANDS = -2422.36743500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75077094 eV energy without entropy = -411.73740016 energy(sigma->0) = -411.74631401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15105 total energy-change (2. order) :-0.6259757E+00 (-0.7062716E-01) number of electron 674.0000009 magnetization 12.5600031 augmentation part 199.8989893 magnetization 8.0753790 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.034206 electrons x Angstroem Tr[quadrupol] -14437.669690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -0.492578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61802E+00 rms(broyden)= 0.61799E+00 rms(prec ) = 0.62950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 13.7407 1.8775 1.8775 2.1911 1.8426 1.8426 1.0101 1.0101 0.5697 0.5697 0.6733 0.6733 0.5333 0.5333 0.1189 0.3127 0.3127 0.3292 0.3081 0.2538 0.2480 0.2053 0.1999 0.1775 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15968003 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404393.18339357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79375423 PAW double counting = 61272.93879244 -59648.92180686 entropy T*S EENTRO = -0.02797210 eigenvalues EBANDS = -2375.61659326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37674665 eV energy without entropy = -412.34877456 energy(sigma->0) = -412.36742262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14075 total energy-change (2. order) :-0.1212969E+01 (-0.2998131E-01) number of electron 674.0000009 magnetization 6.5791253 augmentation part 199.8437015 magnetization 4.7082725 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.232491 electrons x Angstroem Tr[quadrupol] -14440.229681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction -3.347913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58237E+00 rms(broyden)= 0.58235E+00 rms(prec ) = 0.59179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 16.1254 2.2016 1.8939 1.8939 1.8736 1.8736 0.9953 0.9953 0.5695 0.5695 0.6738 0.6738 0.5407 0.5407 0.1189 0.3288 0.3288 0.3101 0.3101 0.3080 0.2530 0.2419 0.2053 0.1998 0.1799 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30279800 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404421.23941085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48060409 PAW double counting = 61225.06409291 -59601.26388530 entropy T*S EENTRO = 0.00251656 eigenvalues EBANDS = -2344.41722314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58971529 eV energy without entropy = -413.59223185 energy(sigma->0) = -413.59055414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12463 total energy-change (2. order) :-0.7848428E+00 (-0.1417211E-01) number of electron 674.0000009 magnetization 6.1499320 augmentation part 199.8632814 magnetization 5.1467081 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.330155 electrons x Angstroem Tr[quadrupol] -14441.403799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003189 eV added-field ion interaction -17.560102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35442E+00 rms(broyden)= 0.35441E+00 rms(prec ) = 0.36678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 16.2024 2.1951 1.9003 1.9003 1.8813 1.8813 0.9783 0.9783 0.6679 0.6679 0.5695 0.5695 0.5343 0.5343 0.1189 0.3234 0.3234 0.3095 0.2975 0.2975 0.2523 0.2243 0.2060 0.2002 0.1808 0.1836 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.08900171 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404435.91885423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58611634 PAW double counting = 61184.89079021 -59561.31817708 entropy T*S EENTRO = 0.01517231 eigenvalues EBANDS = -2315.19939979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37455808 eV energy without entropy = -414.38973040 energy(sigma->0) = -414.37961552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.1461582E+00 (-0.8900943E-03) number of electron 674.0000009 magnetization 6.1129727 augmentation part 199.8819953 magnetization 5.1674081 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.317130 electrons x Angstroem Tr[quadrupol] -14441.068183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002942 eV added-field ion interaction -22.544525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31540E+00 rms(broyden)= 0.31540E+00 rms(prec ) = 0.32577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 17.2360 2.1315 2.1315 2.0288 1.9381 1.9381 0.9853 0.9853 0.8518 0.8518 0.5696 0.5696 0.6620 0.6620 0.5662 0.5662 0.1189 0.3399 0.3127 0.3127 0.3105 0.2945 0.2534 0.2445 0.2053 0.1997 0.1768 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.10482491 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404431.94524466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39788185 PAW double counting = 61194.62834928 -59571.24894720 entropy T*S EENTRO = 0.01242635 eigenvalues EBANDS = -2313.95079928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52071632 eV energy without entropy = -414.53314267 energy(sigma->0) = -414.52485844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.2097414E+00 (-0.2867804E-02) number of electron 674.0000009 magnetization 4.9044101 augmentation part 199.9494970 magnetization 3.9953369 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.314967 electrons x Angstroem Tr[quadrupol] -14440.489346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002902 eV added-field ion interaction -25.210044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30422E+00 rms(broyden)= 0.30422E+00 rms(prec ) = 0.31972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 19.8235 2.1099 2.1099 2.1407 2.1407 1.6042 1.0638 1.0638 1.0759 1.0759 0.5694 0.5694 0.6582 0.6582 0.5640 0.5640 0.1189 0.3506 0.3119 0.3119 0.3195 0.3015 0.2533 0.2451 0.2052 0.1997 0.2182 0.1768 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.43934656 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404413.71251814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07702705 PAW double counting = 61239.21880646 -59616.50462272 entropy T*S EENTRO = 0.01214528 eigenvalues EBANDS = -2328.74143468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73045775 eV energy without entropy = -414.74260303 energy(sigma->0) = -414.73450618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11791 total energy-change (2. order) :-0.1729806E+00 (-0.3045965E-02) number of electron 674.0000009 magnetization 3.6858141 augmentation part 200.0249297 magnetization 2.9394861 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.370321 electrons x Angstroem Tr[quadrupol] -14440.912238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004012 eV added-field ion interaction -16.381751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24087E+00 rms(broyden)= 0.24087E+00 rms(prec ) = 0.27085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 21.4597 2.2787 2.2787 1.9450 1.9450 1.5682 1.1246 1.1246 1.1079 1.1079 0.5694 0.5694 0.6473 0.6473 0.5375 0.5215 0.5215 0.1189 0.3432 0.3126 0.3126 0.3043 0.2837 0.2530 0.2450 0.2052 0.1997 0.1765 0.1795 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26652955 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404395.97277868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74057446 PAW double counting = 61273.20675713 -59651.16807460 entropy T*S EENTRO = 0.00715073 eigenvalues EBANDS = -2354.46438942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90343840 eV energy without entropy = -414.91058912 energy(sigma->0) = -414.90582197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10645 total energy-change (2. order) :-0.2695466E-01 (-0.1237594E-02) number of electron 674.0000009 magnetization 2.3913258 augmentation part 200.0403488 magnetization 1.8467545 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.381510 electrons x Angstroem Tr[quadrupol] -14441.475624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004258 eV added-field ion interaction -10.046967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17215E+00 rms(broyden)= 0.17215E+00 rms(prec ) = 0.18448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 22.6242 2.5547 2.5547 1.7483 1.7483 1.5511 1.3110 1.3110 1.0901 1.0901 0.7335 0.7335 0.5691 0.5691 0.6341 0.5822 0.5822 0.1189 0.3530 0.3129 0.3129 0.3093 0.3093 0.2652 0.2530 0.2439 0.2052 0.1997 0.1789 0.1768 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.60106708 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404393.17570574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62608701 PAW double counting = 61271.21922338 -59649.30494255 entropy T*S EENTRO = 0.00353380 eigenvalues EBANDS = -2363.38044848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93039306 eV energy without entropy = -414.93392686 energy(sigma->0) = -414.93157099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.2117895E+00 (-0.1897941E-02) number of electron 674.0000009 magnetization 2.3272428 augmentation part 200.0720791 magnetization 2.0526696 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.327620 electrons x Angstroem Tr[quadrupol] -14441.523667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003140 eV added-field ion interaction -5.695293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16004E+00 rms(broyden)= 0.16004E+00 rms(prec ) = 0.19410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 22.6198 2.6252 2.6252 1.6768 1.6768 1.4837 1.4837 1.4578 1.0189 1.0189 0.7816 0.7816 0.5690 0.5690 0.5909 0.5909 0.5931 0.1189 0.3581 0.3115 0.3115 0.3298 0.3298 0.2973 0.2540 0.2540 0.2458 0.2052 0.1997 0.1786 0.1770 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.95385891 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404380.22265637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27455397 PAW double counting = 61280.40526246 -59658.76421044 entropy T*S EENTRO = -0.00001211 eigenvalues EBANDS = -2380.26977141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14218255 eV energy without entropy = -415.14217045 energy(sigma->0) = -415.14217852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) :-0.6432313E-01 (-0.8021655E-03) number of electron 674.0000009 magnetization 2.3555827 augmentation part 200.0931541 magnetization 2.0931874 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.281485 electrons x Angstroem Tr[quadrupol] -14440.746596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002318 eV added-field ion interaction -11.612095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11659E+00 rms(broyden)= 0.11658E+00 rms(prec ) = 0.14072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 22.9411 2.6774 2.6774 1.6001 1.6001 1.6605 1.6605 1.6139 1.0342 1.0342 0.7948 0.7948 0.5693 0.5693 0.6432 0.6432 0.5328 0.5328 0.1189 0.4050 0.3430 0.3116 0.3116 0.3172 0.2935 0.2541 0.2500 0.2435 0.2052 0.1997 0.1787 0.1769 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.03787967 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404366.25476112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11924254 PAW double counting = 61293.83544665 -59672.38566681 entropy T*S EENTRO = -0.00079388 eigenvalues EBANDS = -2388.03864518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20650568 eV energy without entropy = -415.20571180 energy(sigma->0) = -415.20624105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.1732873E+00 (-0.8376756E-03) number of electron 674.0000009 magnetization 1.9991774 augmentation part 200.1129177 magnetization 1.7118890 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.244451 electrons x Angstroem Tr[quadrupol] -14439.754370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001748 eV added-field ion interaction -13.001712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90532E-01 rms(broyden)= 0.90529E-01 rms(prec ) = 0.94890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 23.4259 2.7485 2.7485 1.9884 1.6640 1.6640 1.5927 1.5927 0.9995 0.9995 0.8308 0.8308 0.6685 0.6685 0.5694 0.5694 0.5373 0.5373 0.4380 0.1189 0.3114 0.3114 0.3413 0.3279 0.2844 0.2844 0.2524 0.2446 0.2338 0.2052 0.1997 0.1787 0.1769 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.64883235 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404345.27566378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86373261 PAW double counting = 61296.98567347 -59675.57295744 entropy T*S EENTRO = -0.00092483 eigenvalues EBANDS = -2407.50927783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37979302 eV energy without entropy = -415.37886819 energy(sigma->0) = -415.37948474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.1840998E+00 (-0.6195873E-03) number of electron 674.0000009 magnetization 1.6962952 augmentation part 200.1253409 magnetization 1.4624650 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.210559 electrons x Angstroem Tr[quadrupol] -14439.072449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001297 eV added-field ion interaction -11.827358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74792E-01 rms(broyden)= 0.74790E-01 rms(prec ) = 0.79549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 23.6010 2.8392 2.8392 2.1712 1.6921 1.6921 1.5662 1.5662 0.9779 0.9779 0.8285 0.8285 0.6884 0.6884 0.5694 0.5694 0.4996 0.4996 0.4767 0.4767 0.1189 0.3560 0.3121 0.3121 0.3056 0.3056 0.2540 0.2495 0.2447 0.2053 0.1997 0.2006 0.1787 0.1768 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.82363753 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404326.03441532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61950907 PAW double counting = 61291.25835287 -59669.77556417 entropy T*S EENTRO = -0.00110120 eigenvalues EBANDS = -2427.93510405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56389283 eV energy without entropy = -415.56279163 energy(sigma->0) = -415.56352577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.7793006E-01 (-0.3709053E-03) number of electron 674.0000009 magnetization 1.3669645 augmentation part 200.1317805 magnetization 1.1823154 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.181378 electrons x Angstroem Tr[quadrupol] -14438.657825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000962 eV added-field ion interaction -10.188195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62228E-01 rms(broyden)= 0.62226E-01 rms(prec ) = 0.65983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 23.5963 3.2483 3.2483 2.3635 1.7151 1.7151 1.5604 1.5604 0.9488 0.9488 0.9675 0.8787 0.8787 0.5692 0.5692 0.5868 0.5868 0.5920 0.5920 0.5567 0.1189 0.3539 0.3120 0.3120 0.3211 0.3042 0.2832 0.2530 0.2457 0.2436 0.2052 0.1997 0.1787 0.1769 0.1689 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.46313538 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404313.20023747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50667480 PAW double counting = 61288.96480567 -59667.43307442 entropy T*S EENTRO = -0.00132833 eigenvalues EBANDS = -2442.42259095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64182290 eV energy without entropy = -415.64049456 energy(sigma->0) = -415.64138012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13247 total energy-change (2. order) :-0.1220761E+00 (-0.2267082E-02) number of electron 674.0000009 magnetization 1.1279729 augmentation part 200.1607447 magnetization 0.9784704 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.090442 electrons x Angstroem Tr[quadrupol] -14437.126268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -4.540554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47140E-01 rms(broyden)= 0.47133E-01 rms(prec ) = 0.49928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 23.6255 3.4383 3.4383 2.7342 1.7309 1.7309 1.4859 1.4859 1.3446 1.0479 1.0479 0.7977 0.7977 0.5693 0.5693 0.6488 0.6488 0.6707 0.5391 0.5391 0.4295 0.1189 0.3534 0.3119 0.3119 0.3163 0.3008 0.2773 0.2533 0.2457 0.2417 0.2052 0.1997 0.1787 0.1768 0.1702 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11149898 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404270.41351989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26938013 PAW double counting = 61303.28910068 -59681.81556594 entropy T*S EENTRO = -0.00138040 eigenvalues EBANDS = -2490.68420501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76389902 eV energy without entropy = -415.76251862 energy(sigma->0) = -415.76343888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12770 total energy-change (2. order) :-0.8947724E-01 (-0.1471188E-02) number of electron 674.0000009 magnetization 0.6688584 augmentation part 200.1885922 magnetization 0.5410477 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.025972 electrons x Angstroem Tr[quadrupol] -14435.773842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.148903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56910E-01 rms(broyden)= 0.56905E-01 rms(prec ) = 0.65002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 23.8235 5.6471 2.6855 2.6855 1.7409 1.7409 1.7664 1.4176 1.4176 1.0188 1.0188 0.8548 0.8548 0.5693 0.5693 0.7201 0.6843 0.6843 0.5257 0.5257 0.5202 0.1189 0.3823 0.3392 0.3121 0.3121 0.3095 0.2980 0.2748 0.2531 0.2455 0.2414 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50337010 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404235.48299965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07910487 PAW double counting = 61317.99497090 -59696.62978594 entropy T*S EENTRO = -0.00151240 eigenvalues EBANDS = -2528.79731658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85337626 eV energy without entropy = -415.85186386 energy(sigma->0) = -415.85287212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11925 total energy-change (2. order) :-0.5544773E-01 (-0.8652127E-03) number of electron 674.0000009 magnetization 0.3594621 augmentation part 200.2024680 magnetization 0.2944209 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.023613 electrons x Angstroem Tr[quadrupol] -14434.773778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.974118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44779E-01 rms(broyden)= 0.44777E-01 rms(prec ) = 0.48393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 24.0333 7.4600 2.6787 2.6787 1.9892 1.7396 1.7396 1.4657 1.4657 0.9471 0.9471 0.8739 0.8739 0.8373 0.8373 0.5692 0.5692 0.6067 0.6067 0.5596 0.5596 0.5089 0.1189 0.3539 0.3121 0.3121 0.3264 0.3040 0.3040 0.2710 0.2533 0.2454 0.2414 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62639430 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404210.94514541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96191801 PAW double counting = 61324.07846173 -59702.74101966 entropy T*S EENTRO = -0.00146161 eigenvalues EBANDS = -2555.36876377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90882398 eV energy without entropy = -415.90736237 energy(sigma->0) = -415.90833678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.9168073E-01 (-0.7073544E-03) number of electron 674.0000009 magnetization 0.1933396 augmentation part 200.2051146 magnetization 0.1615987 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.054364 electrons x Angstroem Tr[quadrupol] -14434.016647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 1.918280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36711E-01 rms(broyden)= 0.36710E-01 rms(prec ) = 0.39188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 24.2905 9.0786 2.7425 2.7425 2.1415 1.7352 1.7352 1.4875 1.4875 1.1139 0.9872 0.9872 0.8496 0.8496 0.8422 0.5692 0.5692 0.6237 0.6237 0.5409 0.5409 0.5497 0.1189 0.3722 0.3483 0.3120 0.3120 0.3193 0.2965 0.2965 0.2691 0.2532 0.2454 0.2414 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57048634 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404195.04047237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84817269 PAW double counting = 61328.06344681 -59706.72252308 entropy T*S EENTRO = -0.00138311 eigenvalues EBANDS = -2572.19902444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00050472 eV energy without entropy = -415.99912161 energy(sigma->0) = -416.00004368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11388 total energy-change (2. order) :-0.7835515E-01 (-0.4144211E-03) number of electron 674.0000009 magnetization 0.0732674 augmentation part 200.2026941 magnetization 0.0530684 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.062577 electrons x Angstroem Tr[quadrupol] -14433.502893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 1.834660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34361E-01 rms(broyden)= 0.34360E-01 rms(prec ) = 0.38445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 24.4956 9.6931 2.8335 2.8335 2.2181 1.7344 1.7344 1.4818 1.4818 1.0569 1.0569 0.9871 0.9871 0.8317 0.8317 0.5693 0.5693 0.6403 0.6403 0.5999 0.5627 0.5627 0.4424 0.1189 0.3617 0.3121 0.3121 0.3335 0.3067 0.3030 0.2769 0.2581 0.2532 0.2452 0.2413 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48683764 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404186.21399857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76713925 PAW double counting = 61330.37536116 -59709.02959089 entropy T*S EENTRO = -0.00143751 eigenvalues EBANDS = -2580.94396337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07885987 eV energy without entropy = -416.07742236 energy(sigma->0) = -416.07838070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10630 total energy-change (2. order) :-0.3022402E-01 (-0.8040714E-04) number of electron 674.0000009 magnetization -0.0445857 augmentation part 200.1983508 magnetization -0.0454967 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.050319 electrons x Angstroem Tr[quadrupol] -14433.483654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 1.325132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28087E-01 rms(broyden)= 0.28087E-01 rms(prec ) = 0.32415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 24.5913 9.7911 2.9235 2.9235 2.2324 1.7359 1.7359 1.4718 1.4718 1.1778 1.1778 0.9917 0.9917 0.8026 0.8026 0.5693 0.5693 0.6806 0.6806 0.6166 0.5657 0.5657 0.4337 0.4337 0.1189 0.3525 0.3120 0.3120 0.3300 0.3036 0.3036 0.2737 0.2525 0.2525 0.2451 0.2413 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.97735029 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404187.37914959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74753149 PAW double counting = 61329.03137716 -59707.68165270 entropy T*S EENTRO = -0.00138806 eigenvalues EBANDS = -2579.28394492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10908389 eV energy without entropy = -416.10769584 energy(sigma->0) = -416.10862121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10692 total energy-change (2. order) :-0.1876518E-01 (-0.5780508E-04) number of electron 674.0000009 magnetization -0.0854079 augmentation part 200.1922905 magnetization -0.0612931 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.031967 electrons x Angstroem Tr[quadrupol] -14433.619015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.841841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18865E-01 rms(broyden)= 0.18865E-01 rms(prec ) = 0.21192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 24.6177 10.0118 3.0427 3.0427 2.0904 1.7386 1.7386 1.7608 1.4531 1.4531 1.1586 1.0008 1.0008 0.8492 0.8492 0.7848 0.7848 0.5693 0.5693 0.6315 0.6315 0.5342 0.5342 0.5239 0.1189 0.3746 0.3520 0.3121 0.3121 0.3190 0.3054 0.3000 0.2726 0.2532 0.2413 0.2450 0.2481 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49410393 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404191.76447849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74592276 PAW double counting = 61325.91997941 -59704.55814727 entropy T*S EENTRO = -0.00127712 eigenvalues EBANDS = -2574.44474472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12784908 eV energy without entropy = -416.12657195 energy(sigma->0) = -416.12742337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.2654666E-01 (-0.6590499E-04) number of electron 674.0000009 magnetization -0.0725667 augmentation part 200.1845040 magnetization -0.0372927 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.013273 electrons x Angstroem Tr[quadrupol] -14433.735487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.389155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13293E-01 rms(broyden)= 0.13291E-01 rms(prec ) = 0.14826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 24.6153 10.4724 3.1677 3.1677 2.1878 2.1878 1.7395 1.7395 1.4488 1.4488 1.1270 0.9578 0.9578 0.8680 0.8680 0.9051 0.9051 0.5693 0.5693 0.6426 0.6426 0.5381 0.5381 0.5171 0.1189 0.4263 0.3641 0.3402 0.3121 0.3121 0.3196 0.3002 0.3002 0.2722 0.2052 0.1997 0.2532 0.2413 0.2449 0.2471 0.1787 0.1769 0.1701 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04144200 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404196.41751435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74143099 PAW double counting = 61322.54362844 -59701.15892454 entropy T*S EENTRO = -0.00124335 eigenvalues EBANDS = -2569.38400736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15439573 eV energy without entropy = -416.15315239 energy(sigma->0) = -416.15398129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11099 total energy-change (2. order) :-0.2809591E-01 (-0.4492948E-04) number of electron 674.0000009 magnetization -0.0591047 augmentation part 200.1780282 magnetization -0.0266025 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.002154 electrons x Angstroem Tr[quadrupol] -14433.810434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.069568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97955E-02 rms(broyden)= 0.97942E-02 rms(prec ) = 0.11735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5647 24.5605 10.4000 2.6648 2.6648 1.7468 1.7468 2.0886 1.6387 1.1057 1.1057 1.0583 0.9885 0.9885 0.8932 0.7143 0.7143 0.6339 0.6339 0.5625 0.5625 0.0890 0.3930 0.3887 0.3503 0.1677 0.1700 0.1768 0.1787 0.1997 0.2058 0.3297 0.3115 0.3115 0.2934 0.2934 0.2715 0.2533 0.2410 0.2450 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58272455 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404200.05065011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73045001 PAW double counting = 61320.59965253 -59699.20249477 entropy T*S EENTRO = -0.00130336 eigenvalues EBANDS = -2565.32166292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18249165 eV energy without entropy = -416.18118828 energy(sigma->0) = -416.18205719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11592 total energy-change (2. order) :-0.1219100E-01 (-0.4994988E-04) number of electron 674.0000009 magnetization -0.0183998 augmentation part 200.1696034 magnetization 0.0064318 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.022638 electrons x Angstroem Tr[quadrupol] -14433.993353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.866338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51211E-02 rms(broyden)= 0.51171E-02 rms(prec ) = 0.54708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 24.4875 10.9019 2.6682 2.6682 1.7379 1.7379 2.1692 1.7110 1.1249 1.1249 1.0102 1.0102 0.9432 0.9432 0.7741 0.7741 0.6582 0.6582 0.5804 0.5804 0.5735 0.0966 0.3885 0.3601 0.3477 0.1700 0.1677 0.1768 0.1787 0.1997 0.2057 0.3165 0.3165 0.3110 0.2980 0.2848 0.2713 0.2533 0.2411 0.2447 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78593945 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404206.40958402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74337557 PAW double counting = 61316.87580874 -59695.45253906 entropy T*S EENTRO = -0.00134013 eigenvalues EBANDS = -2558.21713562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19468265 eV energy without entropy = -416.19334251 energy(sigma->0) = -416.19423593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9568 total energy-change (2. order) :-0.5018492E-02 (-0.8593824E-05) number of electron 674.0000009 magnetization 0.0033098 augmentation part 200.1692125 magnetization 0.0169005 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.026693 electrons x Angstroem Tr[quadrupol] -14434.000951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.101175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40490E-02 rms(broyden)= 0.40482E-02 rms(prec ) = 0.49393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5643 24.4207 11.4135 2.7661 2.7661 1.7409 1.7409 2.0382 2.0382 1.1468 1.1468 1.2381 1.2381 0.9349 0.9349 0.8090 0.8090 0.6450 0.6450 0.6147 0.6147 0.5880 0.1016 0.3949 0.3696 0.1700 0.1677 0.1768 0.1787 0.1998 0.2058 0.3460 0.3341 0.3140 0.3140 0.3072 0.2947 0.2801 0.2708 0.2533 0.2411 0.2467 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55109706 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404207.12835324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74124060 PAW double counting = 61316.11156016 -59694.68422910 entropy T*S EENTRO = -0.00137431 eigenvalues EBANDS = -2557.27043475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19970114 eV energy without entropy = -416.19832683 energy(sigma->0) = -416.19924304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9400 total energy-change (2. order) :-0.4203860E-02 (-0.1035304E-04) number of electron 674.0000009 magnetization -0.0061624 augmentation part 200.1694245 magnetization -0.0001789 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.033652 electrons x Angstroem Tr[quadrupol] -14434.037360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.388249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42160E-02 rms(broyden)= 0.42155E-02 rms(prec ) = 0.58768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 24.4101 11.7211 3.3157 2.6174 1.7372 1.7372 2.1296 2.1296 1.2000 1.2000 1.3025 1.3025 0.9265 0.9265 0.8284 0.8284 0.6419 0.6419 0.6455 0.6455 0.5788 0.5414 0.1034 0.3859 0.3686 0.1677 0.1700 0.1768 0.1788 0.1998 0.2057 0.3469 0.3266 0.3122 0.3122 0.3000 0.2932 0.2722 0.2650 0.2533 0.2411 0.2446 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26401017 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404208.33512365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74022580 PAW double counting = 61314.77808107 -59693.34745129 entropy T*S EENTRO = -0.00138738 eigenvalues EBANDS = -2555.78305217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20390500 eV energy without entropy = -416.20251761 energy(sigma->0) = -416.20344254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8268 total energy-change (2. order) :-0.1711195E-02 (-0.4188648E-05) number of electron 674.0000009 magnetization -0.0166430 augmentation part 200.1696174 magnetization -0.0107779 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.038375 electrons x Angstroem Tr[quadrupol] -14434.085437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.468603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36073E-02 rms(broyden)= 0.36070E-02 rms(prec ) = 0.50319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5657 24.4085 11.9243 3.8606 2.5462 2.2295 2.2295 1.7358 1.7358 1.3346 1.3346 1.1867 1.1867 0.9241 0.9241 0.8516 0.8516 0.8413 0.6392 0.6392 0.6065 0.5997 0.5997 0.1019 0.3899 0.3739 0.1700 0.1677 0.1768 0.1788 0.1998 0.2058 0.3500 0.3466 0.3242 0.3112 0.3112 0.2920 0.2920 0.2716 0.2411 0.2447 0.2465 0.2530 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18364634 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404209.36403830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73996351 PAW double counting = 61313.95596159 -59692.52403838 entropy T*S EENTRO = -0.00138393 eigenvalues EBANDS = -2554.67651945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20561619 eV energy without entropy = -416.20423226 energy(sigma->0) = -416.20515488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.1071981E-02 (-0.2695062E-05) number of electron 674.0000009 magnetization -0.0172761 augmentation part 200.1696348 magnetization -0.0109099 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.042356 electrons x Angstroem Tr[quadrupol] -14434.133912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -1.620937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26244E-02 rms(broyden)= 0.26241E-02 rms(prec ) = 0.33910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 15.5846 9.9945 3.4022 2.4757 2.1655 1.4013 1.4013 1.5959 1.2681 1.1196 1.1196 0.9162 0.9162 0.8489 0.8489 0.6630 0.6359 0.6359 0.0768 0.5625 0.5212 0.3853 0.1677 0.1700 0.1767 0.1787 0.1993 0.3527 0.3244 0.3244 0.3289 0.3073 0.2984 0.2825 0.2712 0.2392 0.2530 0.2455 0.2455 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03130257 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404210.45202321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74037328 PAW double counting = 61313.49254092 -59692.05972940 entropy T*S EENTRO = -0.00138074 eigenvalues EBANDS = -2553.43856404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20668817 eV energy without entropy = -416.20530744 energy(sigma->0) = -416.20622793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6567 total energy-change (2. order) : 0.1554487E-03 (-0.9838251E-06) number of electron 674.0000009 magnetization -0.0176496 augmentation part 200.1704397 magnetization -0.0114411 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.042695 electrons x Angstroem Tr[quadrupol] -14434.129967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -1.888669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24133E-02 rms(broyden)= 0.24130E-02 rms(prec ) = 0.31828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 15.6069 10.3687 3.7154 2.4678 2.2548 1.4134 1.4134 1.5848 1.1376 1.1376 1.2716 1.1383 0.8975 0.8975 0.8745 0.6996 0.6996 0.6273 0.5581 0.5581 0.0781 0.4103 0.3801 0.3523 0.1677 0.1700 0.1767 0.1787 0.1995 0.3303 0.3183 0.3138 0.3043 0.2981 0.2795 0.2714 0.2392 0.2497 0.2455 0.2455 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76357044 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404210.54744148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74067681 PAW double counting = 61313.74442169 -59692.31266383 entropy T*S EENTRO = -0.00135295 eigenvalues EBANDS = -2553.07453584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20653273 eV energy without entropy = -416.20517978 energy(sigma->0) = -416.20608174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6769 total energy-change (2. order) :-0.4708766E-03 (-0.9592583E-06) number of electron 674.0000009 magnetization -0.0069844 augmentation part 200.1699265 magnetization -0.0014805 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.045829 electrons x Angstroem Tr[quadrupol] -14434.138011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -2.574245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19532E-02 rms(broyden)= 0.19528E-02 rms(prec ) = 0.26798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 15.6111 10.9200 4.0309 2.5191 2.2518 1.3046 1.3046 1.6665 1.4151 1.4151 1.3470 1.2151 0.8057 0.8057 0.8522 0.8522 0.6687 0.6687 0.0778 0.6104 0.5556 0.5556 0.3909 0.1677 0.1700 0.1767 0.1787 0.1995 0.3640 0.3526 0.3276 0.3149 0.3149 0.3038 0.2971 0.2776 0.2709 0.2394 0.2497 0.2454 0.2454 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07798633 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404211.43259008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74233088 PAW double counting = 61313.78807873 -59692.35543955 entropy T*S EENTRO = -0.00137154 eigenvalues EBANDS = -2551.50679081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20700360 eV energy without entropy = -416.20563206 energy(sigma->0) = -416.20654642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6542 total energy-change (2. order) :-0.2969849E-03 (-0.7242745E-06) number of electron 674.0000009 magnetization -0.0019290 augmentation part 200.1696007 magnetization 0.0007966 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.048337 electrons x Angstroem Tr[quadrupol] -14434.136998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -3.292014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11689E-02 rms(broyden)= 0.11683E-02 rms(prec ) = 0.16280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 16.1829 11.1073 4.2372 2.5649 2.2576 1.5782 1.5782 1.6689 1.2608 1.2608 1.4419 1.2465 0.8258 0.8258 0.8914 0.8914 0.6880 0.6880 0.6137 0.5587 0.5587 0.0816 0.4186 0.3806 0.1677 0.1700 0.1787 0.1767 0.1995 0.3584 0.3314 0.3314 0.3147 0.3147 0.3037 0.2929 0.2771 0.2709 0.2374 0.2497 0.2451 0.2451 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36021018 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404212.17570230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74396286 PAW double counting = 61313.89195244 -59692.45910037 entropy T*S EENTRO = -0.00138094 eigenvalues EBANDS = -2550.04803490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20730059 eV energy without entropy = -416.20591965 energy(sigma->0) = -416.20684027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5166 total energy-change (2. order) :-0.1395471E-03 (-0.3257211E-06) number of electron 674.0000009 magnetization 0.0005896 augmentation part 200.1696213 magnetization 0.0018681 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.049659 electrons x Angstroem Tr[quadrupol] -14434.148835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -3.530220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40923E-03 rms(broyden)= 0.40751E-03 rms(prec ) = 0.48172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 17.0321 11.2466 4.3499 2.5653 2.2434 1.6812 1.6812 1.6974 1.1971 1.1971 1.4822 1.1930 0.9506 0.9506 0.9068 0.9068 0.6936 0.6936 0.6230 0.5648 0.5648 0.5574 0.0755 0.3952 0.3713 0.3567 0.1677 0.1701 0.1768 0.1787 0.1995 0.3267 0.3146 0.3146 0.3113 0.3032 0.2902 0.2749 0.2705 0.2366 0.2497 0.2449 0.2449 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12200027 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404212.63860070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74471123 PAW double counting = 61313.95366723 -59692.52163155 entropy T*S EENTRO = -0.00137795 eigenvalues EBANDS = -2549.34700110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20744013 eV energy without entropy = -416.20606218 energy(sigma->0) = -416.20698082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4472 total energy-change (2. order) :-0.8429644E-04 (-0.1490959E-06) number of electron 674.0000009 magnetization 0.0009874 augmentation part 200.1697141 magnetization 0.0014987 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.050510 electrons x Angstroem Tr[quadrupol] -14434.152078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.741416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31435E-03 rms(broyden)= 0.31223E-03 rms(prec ) = 0.36454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 13.1203 9.3058 3.9995 2.4025 2.2759 1.3032 1.3032 1.7346 1.5565 1.5565 1.0694 0.8617 0.8617 0.9037 0.9037 0.7846 0.6187 0.6187 0.5470 0.0808 0.4845 0.3990 0.3990 0.1697 0.1676 0.1768 0.1787 0.3617 0.3432 0.3247 0.2326 0.3089 0.3003 0.2917 0.2674 0.2742 0.2706 0.2408 0.2461 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91080199 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404212.90826471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74506971 PAW double counting = 61313.95088564 -59692.51945146 entropy T*S EENTRO = -0.00137560 eigenvalues EBANDS = -2548.86598244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20752443 eV energy without entropy = -416.20614883 energy(sigma->0) = -416.20706590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3954 total energy-change (2. order) :-0.9315380E-04 (-0.8870203E-07) number of electron 674.0000009 magnetization 0.0021670 augmentation part 200.1697602 magnetization 0.0024809 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.051086 electrons x Angstroem Tr[quadrupol] -14434.159833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction -3.784111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36356E-03 rms(broyden)= 0.36175E-03 rms(prec ) = 0.41876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 13.1089 9.5889 3.9966 2.3796 2.3392 2.3392 1.2960 1.2960 1.4894 1.3318 1.3318 0.8556 0.8556 0.9115 0.8854 0.8854 0.6618 0.6292 0.6292 0.5470 0.0804 0.3972 0.3972 0.3617 0.1697 0.1676 0.1769 0.1787 0.3457 0.3246 0.3111 0.2994 0.2325 0.2371 0.2446 0.2461 0.2655 0.2655 0.2746 0.2706 0.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86810509 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.11216964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74530105 PAW double counting = 61313.89685555 -59692.46537545 entropy T*S EENTRO = -0.00137476 eigenvalues EBANDS = -2548.61975186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20761758 eV energy without entropy = -416.20624282 energy(sigma->0) = -416.20715933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3788 total energy-change (2. order) :-0.1162686E-03 (-0.8296254E-07) number of electron 674.0000009 magnetization 0.0020329 augmentation part 200.1697624 magnetization 0.0019504 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.051444 electrons x Angstroem Tr[quadrupol] -14434.163996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -3.810598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25703E-03 rms(broyden)= 0.25446E-03 rms(prec ) = 0.29376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 13.1272 9.7057 4.0374 2.5121 2.5121 2.3598 1.3204 1.3204 1.6667 1.2921 1.2921 0.8658 0.8658 0.9522 0.8923 0.8923 0.7225 0.6262 0.6262 0.5455 0.0806 0.4210 0.3958 0.3958 0.1676 0.1696 0.1766 0.1787 0.3559 0.3432 0.2121 0.3151 0.3118 0.3011 0.2325 0.2928 0.2747 0.2666 0.2705 0.2443 0.2443 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84161740 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.24466604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74541423 PAW double counting = 61313.90361556 -59692.47227574 entropy T*S EENTRO = -0.00137616 eigenvalues EBANDS = -2548.46085553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20773385 eV energy without entropy = -416.20635769 energy(sigma->0) = -416.20727513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4134 total energy-change (2. order) :-0.8275873E-04 (-0.9723277E-07) number of electron 674.0000009 magnetization -0.0009037 augmentation part 200.1697821 magnetization -0.0009936 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.049996 electrons x Angstroem Tr[quadrupol] -14434.281216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -1.465817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13370E-02 rms(broyden)= 0.13365E-02 rms(prec ) = 0.19765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 13.3844 9.8523 4.1140 2.5433 2.5433 2.3789 1.7593 1.2666 1.2666 1.4352 1.4352 0.8417 0.8417 0.9557 0.9027 0.9027 0.7588 0.6473 0.6473 0.0377 0.5768 0.5092 0.4313 0.4023 0.1676 0.1695 0.1767 0.1785 0.2041 0.3687 0.3462 0.3389 0.2311 0.3145 0.2443 0.2443 0.2480 0.3020 0.2636 0.2979 0.2874 0.2706 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18640290 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.32528527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74548032 PAW double counting = 61313.87061608 -59692.43911574 entropy T*S EENTRO = -0.00137338 eigenvalues EBANDS = -2550.72533396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20781661 eV energy without entropy = -416.20644324 energy(sigma->0) = -416.20735882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2446 total energy-change (2. order) :-0.3161808E-04 (-0.6869437E-08) number of electron 674.0000009 magnetization -0.0011091 augmentation part 200.1697937 magnetization -0.0005873 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.049672 electrons x Angstroem Tr[quadrupol] -14434.334856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -0.418879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11346E-02 rms(broyden)= 0.11340E-02 rms(prec ) = 0.16894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 13.5553 9.8655 4.1125 2.5115 2.5115 2.4125 2.0527 1.2403 1.2403 1.4358 1.4358 0.8452 0.8452 0.9601 0.9601 0.9427 0.8170 0.7457 0.6250 0.5935 0.0386 0.4875 0.4850 0.4105 0.4105 0.3673 0.1676 0.1695 0.1769 0.1785 0.2045 0.3473 0.3205 0.3119 0.3119 0.2313 0.3012 0.2948 0.2763 0.2706 0.2627 0.2442 0.2447 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23334112 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.33010284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74536573 PAW double counting = 61313.82686527 -59692.39530194 entropy T*S EENTRO = -0.00137367 eigenvalues EBANDS = -2551.76743435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20784823 eV energy without entropy = -416.20647456 energy(sigma->0) = -416.20739034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2234 total energy-change (2. order) :-0.1957694E-04 (-0.2111839E-08) number of electron 674.0000009 magnetization -0.0015747 augmentation part 200.1697543 magnetization -0.0010489 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.049999 electrons x Angstroem Tr[quadrupol] -14434.358479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 0.025898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34754E-03 rms(broyden)= 0.34558E-03 rms(prec ) = 0.49467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 12.6150 6.3619 3.9735 2.9368 2.5331 2.0122 1.7855 1.7855 1.1776 0.9784 0.9784 0.8647 0.8647 0.5948 0.5948 0.7036 0.7036 0.6226 0.6226 0.0214 0.5270 0.4536 0.3999 0.3774 0.1674 0.1690 0.1758 0.1800 0.3332 0.2780 0.2780 0.3153 0.3036 0.2510 0.2510 0.2404 0.2437 0.2712 0.2744 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67811782 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.34682128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74537663 PAW double counting = 61313.81815655 -59692.38654284 entropy T*S EENTRO = -0.00137624 eigenvalues EBANDS = -2552.19557088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20786781 eV energy without entropy = -416.20649156 energy(sigma->0) = -416.20740906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) :-0.5988635E-04 (-0.9389294E-07) number of electron 674.0000009 magnetization -0.0014437 augmentation part 200.1696949 magnetization -0.0008598 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.050982 electrons x Angstroem Tr[quadrupol] -14434.369638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 0.178518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91200E-03 rms(broyden)= 0.91121E-03 rms(prec ) = 0.13320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 12.6536 6.3509 4.4470 3.1100 2.4519 1.9811 1.8431 1.8431 1.2888 0.9756 0.9756 0.8296 0.8296 0.8283 0.8283 0.5884 0.5884 0.0123 0.6305 0.5954 0.5954 0.4935 0.4127 0.3803 0.1674 0.1690 0.1760 0.1801 0.3316 0.3316 0.3151 0.2784 0.2784 0.3024 0.2402 0.2437 0.2516 0.2516 0.2629 0.2731 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83073489 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.40239863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74537285 PAW double counting = 61313.82980492 -59692.39828457 entropy T*S EENTRO = -0.00137997 eigenvalues EBANDS = -2552.29256962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20792769 eV energy without entropy = -416.20654772 energy(sigma->0) = -416.20746770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3175 total energy-change (2. order) :-0.3919021E-04 (-0.3959075E-07) number of electron 674.0000009 magnetization -0.0005056 augmentation part 200.1696607 magnetization 0.0000039 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.051654 electrons x Angstroem Tr[quadrupol] -14434.374085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 0.180874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12512E-02 rms(broyden)= 0.12507E-02 rms(prec ) = 0.18479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 12.6616 6.5957 4.7888 3.1910 2.4358 1.8821 1.8821 1.9902 1.3647 0.9721 0.9721 0.9834 0.9834 0.5942 0.5942 0.8106 0.8106 0.0118 0.6473 0.5874 0.5874 0.5925 0.4443 0.3829 0.3627 0.1674 0.1690 0.1755 0.1800 0.3377 0.3159 0.2767 0.2767 0.2241 0.3016 0.2908 0.2734 0.2638 0.2638 0.2402 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83308852 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.48140960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74547867 PAW double counting = 61313.82800845 -59692.39651912 entropy T*S EENTRO = -0.00138009 eigenvalues EBANDS = -2552.21602616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20796688 eV energy without entropy = -416.20658680 energy(sigma->0) = -416.20750685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) :-0.1464054E-04 (-0.1072000E-07) number of electron 674.0000009 magnetization -0.0011162 augmentation part 200.1696654 magnetization -0.0008414 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.051826 electrons x Angstroem Tr[quadrupol] -14434.369269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 0.026845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87433E-03 rms(broyden)= 0.87357E-03 rms(prec ) = 0.12931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 12.6317 6.3521 5.2167 3.4456 2.4280 1.9975 1.8216 1.8216 1.5462 1.1085 1.1085 0.9014 0.9014 0.5895 0.5895 0.8218 0.8038 0.0123 0.7229 0.6493 0.6108 0.5824 0.5824 0.4445 0.3818 0.1674 0.1690 0.1750 0.1795 0.2001 0.3543 0.3366 0.2821 0.2821 0.3162 0.2379 0.2445 0.2503 0.2503 0.2661 0.2724 0.3005 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67905892 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.53430514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74557944 PAW double counting = 61313.82350845 -59692.39199648 entropy T*S EENTRO = -0.00137939 eigenvalues EBANDS = -2552.00923978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20798152 eV energy without entropy = -416.20660213 energy(sigma->0) = -416.20752173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2372 total energy-change (2. order) :-0.1494348E-04 (-0.6296137E-08) number of electron 674.0000009 magnetization -0.0007503 augmentation part 200.1696775 magnetization -0.0003682 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.052005 electrons x Angstroem Tr[quadrupol] -14434.371298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 0.026937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66061E-03 rms(broyden)= 0.65962E-03 rms(prec ) = 0.97372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 12.6620 6.9417 5.1805 3.5600 2.4836 1.9066 1.9066 1.5692 1.5692 1.3606 1.3606 1.0540 0.9159 0.9159 0.8218 0.8218 0.5927 0.5927 0.0144 0.6483 0.6080 0.5761 0.5761 0.4581 0.4328 0.3824 0.1671 0.1690 0.1713 0.1785 0.1951 0.3401 0.3300 0.3173 0.3005 0.2898 0.2616 0.2616 0.2746 0.2650 0.2481 0.2481 0.2448 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67915076 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.56001478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74558568 PAW double counting = 61313.80917251 -59692.37765790 entropy T*S EENTRO = -0.00137826 eigenvalues EBANDS = -2551.98364691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20799647 eV energy without entropy = -416.20661821 energy(sigma->0) = -416.20753705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.1601307E-04 (-0.1784227E-07) number of electron 674.0000009 magnetization 0.0001530 augmentation part 200.1696826 magnetization 0.0004337 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.052271 electrons x Angstroem Tr[quadrupol] -14434.365690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -0.128883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40864E-03 rms(broyden)= 0.40702E-03 rms(prec ) = 0.60121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 11.0743 5.1113 3.7837 2.9331 2.5260 2.1544 2.1544 1.2562 1.2562 1.1669 1.1669 0.9528 0.9065 0.0143 0.8027 0.7161 0.7161 0.6517 0.5954 0.5954 0.5177 0.4461 0.3811 0.1636 0.1898 0.1687 0.1694 0.3502 0.2071 0.3293 0.3245 0.3153 0.2978 0.2794 0.2725 0.2725 0.2385 0.2506 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52332942 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.59179142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74563297 PAW double counting = 61313.79750295 -59692.36596890 entropy T*S EENTRO = -0.00137792 eigenvalues EBANDS = -2551.79613202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20801248 eV energy without entropy = -416.20663456 energy(sigma->0) = -416.20755317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) :-0.3729452E-05 (-0.1156463E-07) number of electron 674.0000009 magnetization 0.0001530 augmentation part 200.1696826 magnetization 0.0004337 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.052430 electrons x Angstroem Tr[quadrupol] -14434.359321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -0.285706 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36650659 Ewald energy TEWEN = 354317.53015912 -Hartree energ DENC = -404213.61899452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74569572 PAW double counting = 61313.79688020 -59692.36533760 entropy T*S EENTRO = -0.00137750 eigenvalues EBANDS = -2551.61218153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20801621 eV energy without entropy = -416.20663871 energy(sigma->0) = -416.20755704 -------------------------------------------------------------------------------------------------------- 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 -73.8821 2 -73.8700 3 -73.8799 4 -73.8784 5 -73.8835 6 -73.8802 7 -73.8802 8 -73.8834 9 -73.8865 10 -73.8737 11 -73.8799 12 -73.8755 13 -73.8824 14 -73.8800 15 -73.8792 16 -73.8766 17 -74.3957 18 -74.4059 19 -74.3945 20 -74.3959 21 -74.3883 22 -74.4042 23 -74.3915 24 -74.4125 25 -74.4013 26 -74.3987 27 -74.3964 28 -74.3962 29 -74.4064 30 -74.4031 31 -74.3996 32 -74.4125 33 -74.4291 34 -74.3962 35 -74.4256 36 -74.4008 37 -74.3899 38 -74.3828 39 -74.3927 40 -74.3967 41 -74.3998 42 -74.4022 43 -74.4013 44 -74.4000 45 -74.3836 46 -74.3975 47 -74.4269 48 -74.3899 49 -73.9260 50 -73.8560 51 -73.9148 52 -73.8655 53 -73.9343 54 -73.8611 55 -73.8894 56 -73.8915 57 -73.8795 58 -73.8756 59 -73.8850 60 -73.8756 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76393 E6 (eV) : -19.9696 E8 (eV) : -17.7944 % 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 389823.28615389243.65481************ -342.28143 -145.05669 2.69947 Hartree400066.61024399574.41895************ -249.22969 -130.95531 34.10673 E(xc) -2991.01774 -2991.12039 -3009.83179 -0.37259 -0.21814 -0.06790 Local ************************808001.16069 576.54333 272.18606 -38.83567 n-local 309.13551 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-.602E-05 -.191E-04 0.229E-02 ----------------------------------------------------------------------------------------------- -.779E+02 -.584E+02 -.120E+01 0.284E-13 -.313E-12 0.139E-10 0.779E+02 0.584E+02 0.180E+01 0.279E-03 0.208E-03 -.594E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00206 6.36616 0.02626 0.002885 0.002813 -0.014928 9.61832 8.76608 0.02020 0.006477 -0.003126 -0.002830 8.23359 6.36699 0.02891 0.001320 -0.001604 -0.018177 6.84573 8.76633 0.02868 -0.002370 0.001184 -0.006562 12.38894 3.96507 0.02942 -0.001154 0.001826 -0.017058 11.00502 1.56357 0.03448 -0.001852 -0.000360 -0.003925 9.61815 3.96577 0.02852 0.002687 -0.002571 -0.009611 2.68963 1.56607 0.02664 -0.000267 0.000931 0.001819 15.16135 8.76653 0.03400 -0.002923 -0.000024 -0.013204 13.77315 6.36665 0.02537 0.001659 0.002784 -0.019705 12.38830 8.76622 0.02642 0.001567 -0.000389 -0.011440 5.46123 6.36619 0.02711 -0.004511 0.001513 -0.028906 8.23178 1.56407 0.03068 -0.000377 -0.004650 -0.005969 6.84772 3.96422 0.02989 -0.000072 -0.002818 -0.024567 5.45939 1.56362 0.02898 0.008365 0.001417 -0.005958 4.07396 3.96392 0.02653 0.000264 0.001179 -0.025319 12.38815 7.16268 2.32022 0.006773 0.001011 -0.000960 11.00252 4.76082 2.32300 0.020048 -0.001337 -0.019843 9.61947 7.16343 2.32243 0.007626 0.002263 -0.019699 13.77517 4.76136 2.31822 -0.000261 0.001812 -0.021507 11.00452 9.56274 2.32298 0.004590 -0.004137 0.001376 4.07891 2.36304 2.32646 -0.006422 -0.002018 -0.019107 8.23495 9.56465 2.31636 0.000946 0.014321 -0.015671 12.39375 2.36255 2.32780 0.005395 -0.003389 -0.004829 8.23330 4.76008 2.32357 -0.000648 0.003509 -0.048082 6.84632 7.16123 2.32131 -0.005282 0.007464 -0.037695 5.46044 4.76025 2.31554 -0.010048 -0.000370 -0.042832 15.16095 7.16093 2.32013 -0.005079 0.001423 -0.017648 9.61842 2.36122 2.32642 0.007316 -0.012794 -0.016959 13.77437 9.56458 2.32697 -0.000433 -0.013980 -0.001886 6.84716 2.36143 2.32673 -0.006070 -0.007659 -0.023473 16.54750 9.55996 2.33222 0.002421 -0.002094 -0.000727 5.46173 3.15376 4.57540 -0.015068 -0.005714 -0.015898 4.07013 5.55702 4.55832 -0.005971 -0.001880 -0.016745 2.68564 3.15450 4.58221 0.005653 0.001311 -0.005998 12.38269 5.55425 4.57323 0.012274 -0.000823 0.002474 6.84785 0.75883 4.58728 -0.009751 -0.016350 -0.000759 11.00398 7.95756 4.58060 0.001996 0.001597 0.012091 4.07494 0.75609 4.58072 -0.000834 0.012704 0.012463 13.77524 7.96534 4.57491 0.000195 -0.002385 0.005504 9.62173 5.55180 4.57794 0.009716 0.031897 -0.054015 8.24273 3.14920 4.57942 -0.008025 -0.000859 -0.082609 6.85144 5.55715 4.56009 -0.001789 0.018989 -0.047630 11.00626 3.15095 4.58204 0.033815 -0.022947 -0.024816 8.23268 7.97081 4.56649 0.000753 0.026426 -0.014964 1.30227 0.75777 4.58301 0.004203 0.004898 0.014068 5.46095 7.96151 4.58239 0.001448 0.003341 -0.014362 9.61876 0.75770 4.58949 0.008225 -0.014368 0.004078 6.84593 3.93632 6.82283 0.017874 0.036587 0.016359 5.45735 1.53984 6.88631 -0.003150 0.014033 -0.015739 4.05194 3.94428 6.84450 0.008919 0.024788 -0.002039 8.23466 1.54530 6.89473 -0.001546 0.006817 -0.052313 5.46483 6.36496 6.82390 -0.014425 0.008356 -0.025103 15.15614 8.75741 6.88924 0.001965 -0.008679 -0.003947 13.75271 6.36441 6.84234 0.019609 -0.005672 -0.000558 12.38529 8.75588 6.88348 0.006815 -0.004721 0.007054 2.68318 1.54419 6.88295 -0.000465 0.010204 0.004433 12.38022 3.95105 6.88406 0.024795 0.003187 -0.015483 11.00267 1.54867 6.88852 0.005001 -0.001035 0.006785 9.63474 3.94413 6.87097 -0.001027 0.018558 -0.103952 9.62094 8.75783 6.88256 -0.004141 0.014791 -0.005712 8.25504 6.38370 6.83540 -0.001699 0.016680 -0.085117 6.85015 8.76149 6.88592 0.003801 0.000989 -0.016345 11.00175 6.35127 6.88661 0.018453 0.028760 -0.014709 8.23528 3.89166 9.63868 0.035289 0.123157 -1.036099 8.24451 5.49903 8.85668 -0.168915 -0.506721 -0.120108 5.54669 4.77605 9.49620 0.349786 -0.056737 0.218281 4.74242 6.11700 9.45302 -0.048592 -0.221404 0.058142 7.67028 4.76553 9.26348 0.193995 0.464700 -0.044968 4.71073 5.17022 9.20027 -0.457764 0.325777 0.086810 8.45465 3.32499 10.86694 -0.007907 1.204061 1.016709 6.38639 4.47316 11.61405 0.735592 0.551721 0.233314 7.80727 4.66731 11.29812 -0.781675 -2.066165 0.617305 ----------------------------------------------------------------------------------- total drift: -0.000484 0.000186 0.003839 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9719464687 eV energy without entropy= -453.9705689717 energy(sigma->0) = -453.97148730 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.839 28 0.366 0.274 7.198 7.837 29 0.366 0.274 7.197 7.836 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.198 7.837 32 0.366 0.274 7.196 7.835 33 0.367 0.277 7.194 7.837 34 0.366 0.275 7.200 7.841 35 0.366 0.276 7.193 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.273 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 0.273 7.198 7.837 41 0.366 0.274 7.199 7.839 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.200 7.843 44 0.366 0.275 7.199 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.199 7.837 49 0.368 0.216 7.219 7.803 50 0.374 0.213 7.206 7.794 51 0.364 0.212 7.211 7.787 52 0.375 0.213 7.205 7.793 53 0.368 0.217 7.214 7.799 54 0.375 0.214 7.205 7.794 55 0.376 0.215 7.209 7.800 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.215 7.202 7.793 60 0.376 0.216 7.214 7.806 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.222 7.831 63 0.375 0.215 7.204 7.794 64 0.376 0.216 7.203 7.795 65 1.055 0.834 0.372 2.261 66 1.121 0.630 0.323 2.073 67 1.176 0.654 0.359 2.190 68 1.168 0.621 0.347 2.136 69 0.152 0.632 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.154 0.623 0.000 0.777 72 0.155 0.622 0.000 0.777 73 0.528 0.678 0.091 1.298 -------------------------------------------------- tot 29.36 21.57 462.37 513.30 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): 5849.770 User time (sec): 4738.948 System time (sec): 1110.822 Elapsed time (sec): 5855.551 Maximum memory used (kb): 218924. Average memory used (kb): N/A Minor page faults: 245399 Major page faults: 0 Voluntary context switches: 3485