vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 11:05:06 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 38 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 20 2.77 39 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 19 2.77 38 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 32 2.78 53 2.78 46 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.70 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80 51 2.80 62 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 60 2.77 52 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81 45 2.81 62 0.412 0.663 0.235- 66 2.23 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.330- 71 1.00 66 2.00 66 0.459 0.551 0.303- 69 1.07 65 2.00 62 2.23 49 2.70 60 2.76 67 0.245 0.506 0.331- 70 1.00 68 1.58 68 0.103 0.649 0.331- 70 0.98 67 1.58 69 0.425 0.562 0.338- 66 1.07 70 0.151 0.557 0.316- 68 0.98 67 1.00 71 0.603 0.346 0.363- 65 1.00 72 0.335 0.467 0.390- 73 0.462 0.475 0.388- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660675040 0.663021920 0.000727250 0.410907000 0.913070080 0.000575670 0.410881240 0.663122370 0.000822620 0.160725270 0.913065800 0.001058070 0.910599380 0.412905930 0.000747640 0.911009950 0.162697030 0.001090900 0.660930290 0.412931170 0.000887720 0.160898740 0.162907260 0.000664530 0.910763060 0.913034050 0.001207300 0.910449470 0.663217070 0.000631720 0.660631120 0.913009050 0.000819310 0.160734060 0.663114420 0.000697260 0.660923120 0.162745730 0.000965620 0.411087760 0.412819860 0.000801160 0.410971910 0.162781820 0.000867250 0.160837680 0.412853490 0.000563540 0.744258450 0.745793720 0.079799200 0.744568340 0.495402890 0.079882380 0.494352470 0.746093860 0.079737900 0.994245110 0.495671820 0.079372540 0.494476550 0.995685110 0.079994810 0.244575380 0.245710380 0.079716590 0.244565880 0.996062220 0.079740390 0.994837060 0.245214740 0.079892890 0.494513290 0.495704090 0.079741410 0.244223320 0.745697610 0.079839590 0.244457100 0.495479590 0.079457630 0.994530390 0.745522460 0.079889660 0.744933870 0.245129030 0.079996300 0.744326060 0.995615610 0.080148580 0.494574650 0.245545400 0.079947280 0.994925460 0.994811340 0.080519190 0.328460330 0.327908620 0.157339670 0.077772190 0.577952340 0.156769530 0.077478200 0.327922360 0.157201110 0.827781380 0.577883500 0.157265310 0.578138080 0.078538990 0.157907600 0.577919880 0.828451930 0.157731160 0.327737660 0.078766540 0.157702310 0.827644390 0.829044840 0.157611810 0.578541740 0.578086030 0.157329430 0.579282040 0.327908380 0.157443220 0.327946190 0.578283210 0.157037340 0.828577110 0.327369200 0.157765110 0.327276690 0.829818140 0.157225540 0.077829210 0.078175370 0.157940230 0.078573780 0.827302120 0.158416810 0.828471180 0.077949320 0.158121820 0.413035400 0.409303220 0.235685190 0.411676250 0.160257970 0.236955360 0.160383370 0.409054820 0.235107160 0.661878790 0.160646220 0.237226400 0.161677460 0.659949970 0.236387100 0.910868670 0.911276730 0.237355710 0.909355110 0.661688310 0.235446540 0.661065880 0.911419140 0.237068620 0.161114240 0.160426240 0.236936780 0.910689210 0.410908090 0.236733890 0.911352140 0.160864500 0.237364880 0.662193900 0.410854450 0.237017760 0.411305830 0.911575090 0.236896860 0.411996660 0.662628760 0.235253080 0.161523260 0.911587750 0.237179980 0.661258720 0.661453330 0.236848880 0.576628640 0.361922990 0.329855100 0.458772980 0.550889990 0.302593320 0.244952680 0.506474900 0.331170590 0.102953730 0.648709630 0.330712110 0.424906390 0.562165650 0.337676200 0.151367730 0.557004150 0.315765660 0.603448100 0.345691640 0.363117600 0.334896480 0.466637890 0.390132200 0.462044010 0.475130180 0.387682550 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66067504 0.66302192 0.00072725 0.41090700 0.91307008 0.00057567 0.41088124 0.66312237 0.00082262 0.16072527 0.91306580 0.00105807 0.91059938 0.41290593 0.00074764 0.91100995 0.16269703 0.00109090 0.66093029 0.41293117 0.00088772 0.16089874 0.16290726 0.00066453 0.91076306 0.91303405 0.00120730 0.91044947 0.66321707 0.00063172 0.66063112 0.91300905 0.00081931 0.16073406 0.66311442 0.00069726 0.66092312 0.16274573 0.00096562 0.41108776 0.41281986 0.00080116 0.41097191 0.16278182 0.00086725 0.16083768 0.41285349 0.00056354 0.74425845 0.74579372 0.07979920 0.74456834 0.49540289 0.07988238 0.49435247 0.74609386 0.07973790 0.99424511 0.49567182 0.07937254 0.49447655 0.99568511 0.07999481 0.24457538 0.24571038 0.07971659 0.24456588 0.99606222 0.07974039 0.99483706 0.24521474 0.07989289 0.49451329 0.49570409 0.07974141 0.24422332 0.74569761 0.07983959 0.24445710 0.49547959 0.07945763 0.99453039 0.74552246 0.07988966 0.74493387 0.24512903 0.07999630 0.74432606 0.99561561 0.08014858 0.49457465 0.24554540 0.07994728 0.99492546 0.99481134 0.08051919 0.32846033 0.32790862 0.15733967 0.07777219 0.57795234 0.15676953 0.07747820 0.32792236 0.15720111 0.82778138 0.57788350 0.15726531 0.57813808 0.07853899 0.15790760 0.57791988 0.82845193 0.15773116 0.32773766 0.07876654 0.15770231 0.82764439 0.82904484 0.15761181 0.57854174 0.57808603 0.15732943 0.57928204 0.32790838 0.15744322 0.32794619 0.57828321 0.15703734 0.82857711 0.32736920 0.15776511 0.32727669 0.82981814 0.15722554 0.07782921 0.07817537 0.15794023 0.07857378 0.82730212 0.15841681 0.82847118 0.07794932 0.15812182 0.41303540 0.40930322 0.23568519 0.41167625 0.16025797 0.23695536 0.16038337 0.40905482 0.23510716 0.66187879 0.16064622 0.23722640 0.16167746 0.65994997 0.23638710 0.91086867 0.91127673 0.23735571 0.90935511 0.66168831 0.23544654 0.66106588 0.91141914 0.23706862 0.16111424 0.16042624 0.23693678 0.91068921 0.41090809 0.23673389 0.91135214 0.16086450 0.23736488 0.66219390 0.41085445 0.23701776 0.41130583 0.91157509 0.23689686 0.41199666 0.66262876 0.23525308 0.16152326 0.91158775 0.23717998 0.66125872 0.66145333 0.23684888 0.57662864 0.36192299 0.32985510 0.45877298 0.55088999 0.30259332 0.24495268 0.50647490 0.33117059 0.10295373 0.64870963 0.33071211 0.42490639 0.56216565 0.33767620 0.15136773 0.55700415 0.31576566 0.60344810 0.34569164 0.36311760 0.33489648 0.46663789 0.39013220 0.46204401 0.47513018 0.38768255 position of ions in cartesian coordinates (Angst): 11.00026553 6.36602900 0.02112837 9.61724176 8.76687547 0.01672460 8.23138378 6.36699347 0.02389910 6.84347851 8.76683438 0.03073949 12.38464616 3.96453125 0.02172075 11.00217783 1.56214143 0.03169328 9.61673014 3.96477360 0.02579041 2.68693614 1.56415996 0.01930620 15.15889560 8.76652953 0.03507498 13.77057116 6.36790274 0.01835299 12.38556950 8.76628949 0.02380293 5.45798324 6.36691714 0.02025709 8.22976042 1.56260903 0.02805359 6.84613425 3.96370485 0.02327563 5.45877670 1.56295555 0.02519570 4.07182336 3.96402775 0.01637220 12.38578759 7.16076544 2.31835926 11.00119451 4.75662881 2.32077584 9.61676909 7.16364724 2.31657835 13.77082640 4.75921095 2.30596376 11.00174112 9.56010668 2.32404221 4.07366545 2.35919712 2.31595924 8.23309729 9.56372751 2.31665069 12.38899323 2.35443822 2.32108118 8.23052916 4.75952079 2.31668033 6.84141592 7.15984263 2.31953269 5.45693698 4.75736524 2.30843583 15.15902355 7.15816092 2.32098735 9.61786672 2.35361527 2.32408549 13.77141208 9.55943937 2.32850960 6.84446751 2.35761306 2.32266135 16.54532385 9.55171714 2.33927671 5.45935116 3.14842650 4.57109697 4.06610173 5.54923034 4.55453303 2.67681385 3.14855843 4.56707147 12.38099612 5.54856937 4.56893664 6.84513528 0.75409496 4.58759671 10.99982027 7.95441124 4.58247070 4.07023257 0.75627979 4.58163254 13.77177741 7.96010408 4.57900330 9.61882417 5.55051397 4.57079948 8.24018475 3.14842420 4.57410535 6.84158971 5.55240720 4.56231356 11.00110505 3.14324724 4.58345703 8.22853809 7.96752895 4.56778122 1.29624575 0.75060365 4.58854469 5.45724667 7.94337129 4.60239049 9.61728423 0.74843322 4.59382032 6.84823322 3.92993970 6.84722333 5.45259482 1.53872271 6.88412483 4.04572873 3.92755468 6.83043016 8.22871731 1.54245050 6.89199920 5.45090065 6.33653356 6.86761551 15.15032487 8.74965656 6.89575596 13.74996350 6.35322429 6.84028997 12.38157605 8.75102391 6.88741531 2.67557196 1.54033836 6.88358504 12.37456717 3.94534892 6.87769059 10.99581312 1.54454633 6.89602237 9.61922746 3.94483390 6.88593770 9.61337615 8.75252127 6.88242526 8.24101403 6.36225406 6.83466949 6.84413225 8.75264283 6.89065058 10.99804133 6.35096813 6.88103133 8.39932503 3.47501671 9.58308638 8.14020018 5.28939021 8.79106591 5.52338336 4.86293711 9.62130454 4.73752634 6.22860903 9.60798459 7.82723077 5.39765387 9.81030821 4.76592281 5.34809554 9.17375416 8.60669201 3.31917081 10.54944225 6.29974674 4.48044062 11.33428155 7.75649512 4.56197965 11.26311331 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4611 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4223960E+04 (-0.2538640E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.244217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962975 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404378.00025060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74588047 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00131151 eigenvalues EBANDS = 2475.21439348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.96024080 eV energy without entropy = 4223.96155231 energy(sigma->0) = 4223.96067797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4327980E+04 (-0.3925176E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.244217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962975 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404378.00025060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74588047 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00228616 eigenvalues EBANDS = -1852.76901352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.01956853 eV energy without entropy = -104.02185469 energy(sigma->0) = -104.02033058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3223007E+03 (-0.3017624E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.244217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962975 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404378.00025060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74588047 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00627357 eigenvalues EBANDS = -2175.07365634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.32022394 eV energy without entropy = -426.32649751 energy(sigma->0) = -426.32231513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.8501100E+01 (-0.8396817E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.244217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962975 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404378.00025060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74588047 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00919983 eigenvalues EBANDS = -2183.57768250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82132384 eV energy without entropy = -434.83052367 energy(sigma->0) = -434.82439045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2860086E+00 (-0.2851829E+00) number of electron 674.0000010 magnetization 69.7813296 augmentation part 188.6618040 magnetization 54.6472754 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.244217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98917E+01 rms(broyden)= 0.98913E+01 rms(prec ) = 0.99608E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962975 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404378.00025060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74588047 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00925285 eigenvalues EBANDS = -2183.86374411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10733242 eV energy without entropy = -435.11658527 energy(sigma->0) = -435.11041670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.5754294E+02 (-0.1153327E+02) number of electron 674.0000010 magnetization 66.5752284 augmentation part 198.5625628 magnetization 48.1088339 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.196428 electrons x Angstroem Tr[quadrupol] -14332.825727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001129 eV added-field ion interaction 1.667744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68083E+01 rms(broyden)= 0.68081E+01 rms(prec ) = 0.70394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0473 1.0473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31894224 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403640.50120223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.16878439 PAW double counting = 52013.20076164 -50304.40801359 entropy T*S EENTRO = 0.00049983 eigenvalues EBANDS = -2783.83413878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.56439099 eV energy without entropy = -377.56489082 energy(sigma->0) = -377.56455760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.1641832E+03 (-0.1955137E+02) number of electron 674.0000010 magnetization 63.9688466 augmentation part 192.8315571 magnetization 50.7794445 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.777043 electrons x Angstroem Tr[quadrupol] -14352.761111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.225618 eV added-field ion interaction -48.435207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97513E+01 rms(broyden)= 0.97511E+01 rms(prec ) = 0.11585E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 1.3739 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.99150221 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404406.93489494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67101642 PAW double counting = 56918.48826124 -55253.95182987 entropy T*S EENTRO = 0.00693420 eigenvalues EBANDS = -2073.50860384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -541.74763906 eV energy without entropy = -541.75457326 energy(sigma->0) = -541.74995046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) : 0.5551323E+02 (-0.9501739E+01) number of electron 674.0000011 magnetization 62.5888758 augmentation part 198.9546910 magnetization 47.6789427 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.883061 electrons x Angstroem Tr[quadrupol] -14349.918151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.243173 eV added-field ion interaction 84.692306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80639E+01 rms(broyden)= 0.80626E+01 rms(prec ) = 0.10139E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 1.6003 0.4460 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.10146008 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403967.37848872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.76560779 PAW double counting = 59787.94409340 -58156.16475758 entropy T*S EENTRO = -0.01294943 eigenvalues EBANDS = -2560.97934657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -486.23440552 eV energy without entropy = -486.22145609 energy(sigma->0) = -486.23008904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) : 0.7211754E+02 (-0.4124463E+01) number of electron 674.0000010 magnetization 60.3969641 augmentation part 201.0206984 magnetization 50.4267251 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.709266 electrons x Angstroem Tr[quadrupol] -14338.940827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.085473 eV added-field ion interaction -55.310935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53946E+01 rms(broyden)= 0.53931E+01 rms(prec ) = 0.75049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7806 1.9316 0.7354 0.3235 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.25591895 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403778.93555225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.72104418 PAW double counting = 60821.97512500 -59201.43271659 entropy T*S EENTRO = 0.01336757 eigenvalues EBANDS = -2527.20403002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11686764 eV energy without entropy = -414.13023520 energy(sigma->0) = -414.12132349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.1688066E+01 (-0.5095440E+01) number of electron 674.0000011 magnetization 58.0378354 augmentation part 199.9499413 magnetization 41.9674963 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.216220 electrons x Angstroem Tr[quadrupol] -14354.664126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043275 eV added-field ion interaction 50.242527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53222E+01 rms(broyden)= 0.53219E+01 rms(prec ) = 0.66563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7515 2.1995 0.8258 0.3544 0.2661 0.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.85157940 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404074.34534872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48373952 PAW double counting = 61590.09672356 -59974.14381135 entropy T*S EENTRO = 0.00094304 eigenvalues EBANDS = -2333.23873459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80493362 eV energy without entropy = -415.80587666 energy(sigma->0) = -415.80524797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9627 total energy-change (2. order) : 0.3171558E+02 (-0.8806115E+00) number of electron 674.0000011 magnetization 57.2349901 augmentation part 200.4742885 magnetization 42.7757984 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.152144 electrons x Angstroem Tr[quadrupol] -14352.544011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000677 eV added-field ion interaction 2.653588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35453E+01 rms(broyden)= 0.35452E+01 rms(prec ) = 0.41419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6965 1.9509 0.7781 0.7781 0.2780 0.2780 0.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30523789 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404106.41274922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.94486665 PAW double counting = 62268.17618880 -60657.56086208 entropy T*S EENTRO = 0.00743572 eigenvalues EBANDS = -2220.03944487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08935159 eV energy without entropy = -384.09678731 energy(sigma->0) = -384.09183016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.7093630E+01 (-0.6624593E+00) number of electron 674.0000011 magnetization 56.1041043 augmentation part 200.9396031 magnetization 40.8127868 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.342791 electrons x Angstroem Tr[quadrupol] -14348.406591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003438 eV added-field ion interaction -1.180631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28698E+01 rms(broyden)= 0.28697E+01 rms(prec ) = 0.36404E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6601 1.8453 0.8763 0.8763 0.1147 0.3591 0.2745 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46825833 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404008.51719003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.96628431 PAW double counting = 61755.67414219 -60137.67815464 entropy T*S EENTRO = 0.00022516 eigenvalues EBANDS = -2316.39926251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.99572168 eV energy without entropy = -376.99594684 energy(sigma->0) = -376.99579673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) : 0.3097294E+01 (-0.4375639E+00) number of electron 674.0000011 magnetization 54.8094424 augmentation part 200.9395366 magnetization 38.4297162 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.210810 electrons x Angstroem Tr[quadrupol] -14345.887641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001300 eV added-field ion interaction 1.160878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17616E+01 rms(broyden)= 0.17615E+01 rms(prec ) = 0.20512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6416 1.9432 0.8735 0.8735 0.5935 0.2699 0.2699 0.1149 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81190541 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403960.95727467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.45762926 PAW double counting = 61589.65067773 -59968.22918618 entropy T*S EENTRO = -0.00383842 eigenvalues EBANDS = -2365.11831624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.89842760 eV energy without entropy = -373.89458919 energy(sigma->0) = -373.89714813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.1382339E+01 (-0.1998949E+00) number of electron 674.0000010 magnetization 53.7012521 augmentation part 200.8250500 magnetization 37.8332720 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.152910 electrons x Angstroem Tr[quadrupol] -14345.668206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000684 eV added-field ion interaction 0.070420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12626E+01 rms(broyden)= 0.12625E+01 rms(prec ) = 0.13504E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6027 1.9662 0.8751 0.8751 0.4981 0.3037 0.3037 0.1149 0.2549 0.2326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72206308 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403960.69623149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.92061097 PAW double counting = 61720.56965997 -60099.77881261 entropy T*S EENTRO = -0.01663268 eigenvalues EBANDS = -2362.49139913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.28076636 eV energy without entropy = -375.26413368 energy(sigma->0) = -375.27522214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) :-0.4296077E+01 (-0.9741887E-01) number of electron 674.0000010 magnetization 51.4082007 augmentation part 200.7855642 magnetization 35.1981204 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.232364 electrons x Angstroem Tr[quadrupol] -14346.099632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001580 eV added-field ion interaction -0.586278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11483E+01 rms(broyden)= 0.11482E+01 rms(prec ) = 0.12819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 2.0094 0.9081 0.9081 0.6639 0.6639 0.4870 0.2740 0.2740 0.1149 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06446920 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403973.23828979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.58021712 PAW double counting = 61776.37909476 -60156.11366681 entropy T*S EENTRO = -0.00698153 eigenvalues EBANDS = -2349.73166218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57684372 eV energy without entropy = -379.56986219 energy(sigma->0) = -379.57451654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.5663317E+01 (-0.2236584E+00) number of electron 674.0000010 magnetization 48.3230869 augmentation part 200.6236412 magnetization 32.7958809 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.127454 electrons x Angstroem Tr[quadrupol] -14347.080043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction -0.321581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11539E+01 rms(broyden)= 0.11539E+01 rms(prec ) = 0.12287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 2.1649 1.3066 1.3066 0.8556 0.5896 0.5896 0.1149 0.2771 0.2771 0.2013 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33027137 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404005.45634722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95116656 PAW double counting = 61849.84092268 -60230.34819043 entropy T*S EENTRO = 0.00104451 eigenvalues EBANDS = -2319.04900352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.24016054 eV energy without entropy = -385.24120505 energy(sigma->0) = -385.24050871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11252 total energy-change (2. order) :-0.5091632E+01 (-0.1982258E+00) number of electron 674.0000010 magnetization 46.4305934 augmentation part 200.4263199 magnetization 31.3745980 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.057444 electrons x Angstroem Tr[quadrupol] -14347.637650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -0.830500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10161E+01 rms(broyden)= 0.10161E+01 rms(prec ) = 0.10846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 2.2230 1.3739 1.3739 0.9940 0.5421 0.5421 0.4403 0.1149 0.2741 0.2741 0.1974 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82173027 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404032.04173169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.91041822 PAW double counting = 61896.90615801 -60277.76910107 entropy T*S EENTRO = -0.00398971 eigenvalues EBANDS = -2293.64525165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.33179211 eV energy without entropy = -390.32780240 energy(sigma->0) = -390.33046220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.1946266E+01 (-0.7211901E-01) number of electron 674.0000010 magnetization 44.3073368 augmentation part 200.3441491 magnetization 29.5539944 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.093098 electrons x Angstroem Tr[quadrupol] -14347.367852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -1.345982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88167E+00 rms(broyden)= 0.88166E+00 rms(prec ) = 0.97115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.1549 1.6024 1.1642 1.1642 0.6392 0.6392 0.5368 0.1149 0.2741 0.2741 0.3209 0.2172 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30609167 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404030.61069714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.09282787 PAW double counting = 61818.82078527 -60198.57676899 entropy T*S EENTRO = -0.00171652 eigenvalues EBANDS = -2296.79855571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.27805803 eV energy without entropy = -392.27634151 energy(sigma->0) = -392.27748586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.3254000E+01 (-0.8726212E-01) number of electron 674.0000010 magnetization 42.6899669 augmentation part 200.2595602 magnetization 28.6149884 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.098907 electrons x Angstroem Tr[quadrupol] -14346.961433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -1.429968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71132E+00 rms(broyden)= 0.71131E+00 rms(prec ) = 0.81631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 2.0838 2.0838 1.0302 1.0302 0.7173 0.7173 0.4656 0.4656 0.1149 0.2760 0.2760 0.1980 0.2282 0.2282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22207254 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404022.73563751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.08001866 PAW double counting = 61682.72735503 -60060.59794889 entropy T*S EENTRO = 0.00364486 eigenvalues EBANDS = -2307.72153783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.53205763 eV energy without entropy = -395.53570250 energy(sigma->0) = -395.53327259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.2438119E+01 (-0.4388988E-01) number of electron 674.0000010 magnetization 41.9384838 augmentation part 200.2261464 magnetization 28.4530796 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.046886 electrons x Angstroem Tr[quadrupol] -14346.889943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -0.258190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60832E+00 rms(broyden)= 0.60831E+00 rms(prec ) = 0.66833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6836 2.0937 2.0937 1.0115 1.0115 0.7637 0.7637 0.4677 0.4677 0.1149 0.2817 0.2817 0.2492 0.2492 0.1964 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39407288 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404018.77590292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.29841238 PAW double counting = 61617.89635584 -59994.84510911 entropy T*S EENTRO = -0.00827835 eigenvalues EBANDS = -2314.41970275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.97017652 eV energy without entropy = -397.96189817 energy(sigma->0) = -397.96741707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.9740697E+00 (-0.9458359E-02) number of electron 674.0000010 magnetization 39.6457750 augmentation part 200.2226337 magnetization 26.5004421 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.046414 electrons x Angstroem Tr[quadrupol] -14346.820703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -1.501918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58512E+00 rms(broyden)= 0.58512E+00 rms(prec ) = 0.63506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 2.2067 2.2067 1.0610 1.0610 0.9280 0.9280 0.5491 0.5491 0.5336 0.1149 0.3487 0.2751 0.2751 0.2400 0.1981 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15034590 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404017.54675334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.50282610 PAW double counting = 61611.68869429 -59988.52659465 entropy T*S EENTRO = -0.01420349 eigenvalues EBANDS = -2314.68853650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.94424618 eV energy without entropy = -398.93004269 energy(sigma->0) = -398.93951168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.1916001E+01 (-0.4529994E-01) number of electron 674.0000010 magnetization 34.9692115 augmentation part 200.2134475 magnetization 22.8585951 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.024026 electrons x Angstroem Tr[quadrupol] -14346.931388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.135913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57061E+00 rms(broyden)= 0.57061E+00 rms(prec ) = 0.61194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7840 2.8968 2.2352 1.3424 1.3424 0.8463 0.8463 0.6633 0.5967 0.5967 0.3896 0.1149 0.2758 0.2758 0.2607 0.2377 0.1977 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51639698 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404016.90987240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.14295798 PAW double counting = 61597.89610782 -59974.55970536 entropy T*S EENTRO = -0.02329602 eigenvalues EBANDS = -2316.41281212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.86024760 eV energy without entropy = -400.83695159 energy(sigma->0) = -400.85248227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13451 total energy-change (2. order) :-0.3392455E+01 (-0.1367407E+00) number of electron 674.0000010 magnetization 29.5355713 augmentation part 200.1717065 magnetization 19.2597313 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.001222 electrons x Angstroem Tr[quadrupol] -14347.090464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.065059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55060E+00 rms(broyden)= 0.55059E+00 rms(prec ) = 0.60454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8598 4.2914 2.2271 1.4813 1.4813 0.8330 0.8330 0.7559 0.6019 0.6019 0.4948 0.1149 0.2755 0.2755 0.3149 0.2610 0.2255 0.1983 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58726834 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404013.42000513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.73761459 PAW double counting = 61529.09008471 -59905.03787206 entropy T*S EENTRO = -0.01526458 eigenvalues EBANDS = -2322.68450367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.25270229 eV energy without entropy = -404.23743771 energy(sigma->0) = -404.24761410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13759 total energy-change (2. order) :-0.3605302E+01 (-0.1425513E+00) number of electron 674.0000010 magnetization 23.8420424 augmentation part 200.0412586 magnetization 15.4400414 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.006972 electrons x Angstroem Tr[quadrupol] -14347.181931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.350445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54966E+00 rms(broyden)= 0.54965E+00 rms(prec ) = 0.61570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 6.3701 2.2081 1.5675 1.5675 0.8597 0.8597 0.7547 0.5951 0.5951 0.5737 0.1149 0.3837 0.2756 0.2756 0.3101 0.2417 0.2126 0.1979 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00277082 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404006.14490405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.95417613 PAW double counting = 61431.58387662 -59806.61853653 entropy T*S EENTRO = -0.01598188 eigenvalues EBANDS = -2332.10938128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.85800466 eV energy without entropy = -407.84202278 energy(sigma->0) = -407.85267737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13555 total energy-change (2. order) :-0.2340698E+01 (-0.1156281E+00) number of electron 674.0000010 magnetization 21.5308789 augmentation part 199.9670517 magnetization 15.5178874 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.017749 electrons x Angstroem Tr[quadrupol] -14347.279329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.733232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53284E+00 rms(broyden)= 0.53283E+00 rms(prec ) = 0.56886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 6.8773 2.2111 1.5962 1.5962 0.8694 0.8694 0.6771 0.5911 0.5911 0.5878 0.4157 0.3297 0.2757 0.2757 0.1149 0.2433 0.2180 0.1979 0.2051 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38554979 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403994.23120389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93918317 PAW double counting = 61358.75090829 -59733.44264730 entropy T*S EENTRO = -0.02886447 eigenvalues EBANDS = -2345.06160416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19870304 eV energy without entropy = -410.16983857 energy(sigma->0) = -410.18908155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.1096937E+01 (-0.1717849E-01) number of electron 674.0000010 magnetization 22.9591929 augmentation part 199.9473156 magnetization 18.1456045 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.004958 electrons x Angstroem Tr[quadrupol] -14347.287728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.190016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52528E+00 rms(broyden)= 0.52527E+00 rms(prec ) = 0.55641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 6.7497 2.1978 1.5422 1.5422 0.8594 0.8594 0.5283 0.7801 0.5946 0.5946 0.5780 0.4886 0.1149 0.2756 0.2756 0.3280 0.2542 0.2330 0.2094 0.1980 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84234226 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403986.77049307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83210869 PAW double counting = 61340.62252288 -59715.44353664 entropy T*S EENTRO = -0.02778109 eigenvalues EBANDS = -2351.84077823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29563970 eV energy without entropy = -411.26785860 energy(sigma->0) = -411.28637933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10311 total energy-change (2. order) :-0.1005746E+00 (-0.5249391E-02) number of electron 674.0000010 magnetization 26.1064703 augmentation part 199.9645463 magnetization 20.3762897 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.035434 electrons x Angstroem Tr[quadrupol] -14347.339295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.252340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49285E+00 rms(broyden)= 0.49284E+00 rms(prec ) = 0.51157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 6.5133 1.8829 2.1722 1.4936 1.4936 0.8592 0.8592 0.7903 0.6025 0.6025 0.6116 0.6116 0.1149 0.3652 0.2755 0.2755 0.3108 0.2527 0.2337 0.2093 0.1981 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90463042 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403991.89946110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80631913 PAW double counting = 61345.21973040 -59719.80625959 entropy T*S EENTRO = -0.03008920 eigenvalues EBANDS = -2348.08105990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39621432 eV energy without entropy = -411.36612511 energy(sigma->0) = -411.38618458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) : 0.4398418E+00 (-0.1294272E-01) number of electron 674.0000010 magnetization 28.3254707 augmentation part 199.9649332 magnetization 20.8596364 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.052505 electrons x Angstroem Tr[quadrupol] -14347.325215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 2.169015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48935E+00 rms(broyden)= 0.48934E+00 rms(prec ) = 0.51345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 6.4717 3.1777 2.1917 1.4807 1.4807 0.8799 0.8799 0.7335 0.6211 0.6211 0.6357 0.6357 0.4251 0.1149 0.2756 0.2756 0.3428 0.2939 0.2522 0.2308 0.2090 0.1981 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82126145 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403999.98421265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45840977 PAW double counting = 61372.81754745 -59747.33548007 entropy T*S EENTRO = -0.01779171 eigenvalues EBANDS = -2341.20608228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95637252 eV energy without entropy = -410.93858081 energy(sigma->0) = -410.95044195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) : 0.1957341E+00 (-0.4746721E-02) number of electron 674.0000010 magnetization 31.0685685 augmentation part 199.9621290 magnetization 22.6598720 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.060592 electrons x Angstroem Tr[quadrupol] -14347.300265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 2.683858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51560E+00 rms(broyden)= 0.51560E+00 rms(prec ) = 0.54125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 6.3706 4.2671 2.2105 1.4732 1.4732 0.8996 0.8996 0.6414 0.6414 0.6993 0.6219 0.6219 0.4920 0.1149 0.3590 0.2756 0.2756 0.3036 0.2527 0.2311 0.2091 0.1981 0.1833 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.33607784 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404002.45006111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86665049 PAW double counting = 61385.26599830 -59759.72882081 entropy T*S EENTRO = -0.00786864 eigenvalues EBANDS = -2339.53259002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76063844 eV energy without entropy = -410.75276979 energy(sigma->0) = -410.75801555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) : 0.3435476E+00 (-0.4391708E-02) number of electron 674.0000010 magnetization 24.3464521 augmentation part 199.9536342 magnetization 15.1449220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.075939 electrons x Angstroem Tr[quadrupol] -14347.291458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 3.363651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58003E+00 rms(broyden)= 0.58003E+00 rms(prec ) = 0.59658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 7.5310 2.1703 1.6217 1.6217 1.4876 1.4876 0.9203 0.9203 0.7777 0.7777 0.6795 0.6103 0.6103 0.5192 0.1149 0.3606 0.2756 0.2756 0.3059 0.2523 0.2324 0.2092 0.1981 0.1836 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01580904 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -404005.19680809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46781082 PAW double counting = 61399.65749386 -59774.04196293 entropy T*S EENTRO = -0.00969375 eigenvalues EBANDS = -2337.79971532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41709086 eV energy without entropy = -410.40739710 energy(sigma->0) = -410.41385960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12793 total energy-change (2. order) :-0.8157151E+00 (-0.2650918E-01) number of electron 674.0000010 magnetization 13.9734844 augmentation part 199.9625224 magnetization 7.2487741 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.058274 electrons x Angstroem Tr[quadrupol] -14347.192457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 2.233448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53382E+00 rms(broyden)= 0.53381E+00 rms(prec ) = 0.55577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 10.9044 2.0601 2.0601 2.1610 1.5080 1.5080 1.0255 1.0255 0.8652 0.8652 0.6030 0.6030 0.6032 0.6032 0.1149 0.3787 0.2756 0.2756 0.3214 0.2937 0.2521 0.2325 0.2091 0.1981 0.1832 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88567545 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403988.55362320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22980182 PAW double counting = 61362.48259318 -59737.30714018 entropy T*S EENTRO = -0.02422978 eigenvalues EBANDS = -2352.43585879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23280599 eV energy without entropy = -411.20857621 energy(sigma->0) = -411.22472940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14825 total energy-change (2. order) :-0.5379028E+00 (-0.7706553E-01) number of electron 674.0000010 magnetization 5.5144230 augmentation part 199.9966599 magnetization 3.3662296 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.046952 electrons x Angstroem Tr[quadrupol] -14346.832743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 1.799529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53649E+00 rms(broyden)= 0.53646E+00 rms(prec ) = 0.54091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 15.4537 2.2187 2.2187 2.1601 1.4901 1.4901 1.1146 1.1146 0.8315 0.8315 0.6081 0.6081 0.6166 0.6166 0.4820 0.1149 0.3538 0.2756 0.2756 0.3158 0.2810 0.2523 0.2319 0.2091 0.1981 0.1831 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45179213 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403947.75072966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20295816 PAW double counting = 61299.57776461 -59675.42575278 entropy T*S EENTRO = -0.00038149 eigenvalues EBANDS = -2391.31633530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77070882 eV energy without entropy = -411.77032734 energy(sigma->0) = -411.77058166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13566 total energy-change (2. order) :-0.1536281E+01 (-0.2792754E-01) number of electron 674.0000010 magnetization 4.0320290 augmentation part 200.0592064 magnetization 3.1961102 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.045572 electrons x Angstroem Tr[quadrupol] -14346.425703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 1.474674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29384E+00 rms(broyden)= 0.29382E+00 rms(prec ) = 0.30322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 16.1115 2.2060 2.2060 2.1255 1.5073 1.5073 1.1255 1.1255 0.8008 0.8008 0.6117 0.6117 0.6421 0.6421 0.5266 0.1149 0.2756 0.2756 0.3375 0.3375 0.2894 0.2555 0.2288 0.2221 0.2095 0.1981 0.1829 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12694059 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403917.62638386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37706177 PAW double counting = 61259.13790309 -59635.62038146 entropy T*S EENTRO = 0.00712538 eigenvalues EBANDS = -2420.19923060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30698957 eV energy without entropy = -413.31411494 energy(sigma->0) = -413.30936469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.5367910E+00 (-0.2152592E-02) number of electron 674.0000010 magnetization 4.5992548 augmentation part 200.0765568 magnetization 4.0963164 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.042702 electrons x Angstroem Tr[quadrupol] -14346.172800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.254399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23938E+00 rms(broyden)= 0.23937E+00 rms(prec ) = 0.24796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 16.1565 2.2596 2.2596 2.0567 1.5240 1.5240 1.1568 1.1568 0.7902 0.7902 0.5988 0.5988 0.6027 0.6027 0.5761 0.4694 0.4694 0.1149 0.2756 0.2756 0.3323 0.3091 0.2572 0.2534 0.2318 0.2091 0.1981 0.1867 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90667236 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403907.81069691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75199270 PAW double counting = 61276.91741579 -59653.73381848 entropy T*S EENTRO = 0.00226263 eigenvalues EBANDS = -2429.36758414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84378053 eV energy without entropy = -413.84604317 energy(sigma->0) = -413.84453474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.1722530E+00 (-0.1075769E-02) number of electron 674.0000010 magnetization 4.9020756 augmentation part 200.0863167 magnetization 4.3271456 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.044323 electrons x Angstroem Tr[quadrupol] -14345.956476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 0.905292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22805E+00 rms(broyden)= 0.22805E+00 rms(prec ) = 0.24129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 17.9871 2.4354 2.4354 1.7656 1.7656 1.6743 1.2565 1.2565 0.9055 0.9055 0.7349 0.7349 0.6039 0.6039 0.6422 0.6044 0.1149 0.4038 0.2756 0.2756 0.3510 0.3115 0.2740 0.2518 0.2323 0.2091 0.1981 0.1873 0.1832 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55756193 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403903.31357709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53922640 PAW double counting = 61309.27800427 -59686.39093942 entropy T*S EENTRO = 0.00380985 eigenvalues EBANDS = -2433.18009496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01603350 eV energy without entropy = -414.01984334 energy(sigma->0) = -414.01730345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.5009439E+00 (-0.2905976E-02) number of electron 674.0000010 magnetization 2.9215460 augmentation part 200.1323160 magnetization 2.3295505 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.051964 electrons x Angstroem Tr[quadrupol] -14345.518335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 0.906315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19457E+00 rms(broyden)= 0.19457E+00 rms(prec ) = 0.20923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 19.9968 2.3558 2.3558 2.0605 2.0605 1.3107 1.3107 1.3750 0.9346 0.9346 0.7608 0.7608 0.6064 0.6064 0.6251 0.6251 0.4842 0.1149 0.2756 0.2756 0.3599 0.3380 0.3037 0.2637 0.2500 0.2323 0.2091 0.1981 0.1831 0.1869 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55856278 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403885.11180516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83286431 PAW double counting = 61379.66741390 -59757.71176570 entropy T*S EENTRO = 0.00413994 eigenvalues EBANDS = -2450.24636298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51697740 eV energy without entropy = -414.52111734 energy(sigma->0) = -414.51835738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11366 total energy-change (2. order) :-0.4899368E+00 (-0.2922327E-02) number of electron 674.0000010 magnetization 1.7009430 augmentation part 200.1764099 magnetization 1.4473126 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.054960 electrons x Angstroem Tr[quadrupol] -14345.046684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 0.466630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11335E+00 rms(broyden)= 0.11335E+00 rms(prec ) = 0.12325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 21.0332 2.2359 2.2359 2.2721 2.2721 1.3987 1.3987 1.3002 1.0267 1.0267 0.8188 0.8188 0.6061 0.6061 0.6203 0.6203 0.6034 0.1149 0.3833 0.3833 0.2756 0.2756 0.3129 0.2965 0.2582 0.2509 0.2322 0.2091 0.1981 0.1831 0.1869 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11886899 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403865.30565317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16205735 PAW double counting = 61383.49015317 -59762.02299406 entropy T*S EENTRO = -0.00012455 eigenvalues EBANDS = -2468.93919749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00691425 eV energy without entropy = -415.00678970 energy(sigma->0) = -415.00687273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11196 total energy-change (2. order) :-0.5109911E+00 (-0.2240234E-02) number of electron 674.0000010 magnetization 1.5032737 augmentation part 200.2045548 magnetization 1.4555991 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.084021 electrons x Angstroem Tr[quadrupol] -14344.668310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction 3.470928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11832E+00 rms(broyden)= 0.11832E+00 rms(prec ) = 0.13713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 21.2895 2.3233 2.3233 2.1660 2.1660 1.4509 1.4509 1.3027 1.0830 1.0830 0.8356 0.8356 0.6070 0.6070 0.6439 0.6193 0.6193 0.3975 0.3975 0.1149 0.2756 0.2756 0.3178 0.3178 0.2694 0.2540 0.2336 0.2336 0.2091 0.1981 0.1868 0.1831 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.12304864 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403846.85930873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54784286 PAW double counting = 61382.14065594 -59760.94129592 entropy T*S EENTRO = -0.00155311 eigenvalues EBANDS = -2490.01727050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51790532 eV energy without entropy = -415.51635220 energy(sigma->0) = -415.51738761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.1805112E+00 (-0.1098956E-02) number of electron 674.0000010 magnetization 1.6154632 augmentation part 200.2152926 magnetization 1.5931961 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.101228 electrons x Angstroem Tr[quadrupol] -14344.389584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 5.691910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10455E+00 rms(broyden)= 0.10455E+00 rms(prec ) = 0.12345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 21.5105 2.3563 2.3563 2.0357 2.0357 1.4967 1.4967 1.3277 1.1338 1.1338 0.8514 0.8514 0.6730 0.6730 0.6074 0.6074 0.6488 0.5018 0.4404 0.1149 0.3603 0.2756 0.2756 0.3197 0.2942 0.2615 0.2499 0.2323 0.2091 0.1981 0.1832 0.1871 0.1853 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34393778 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403835.61506199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33372789 PAW double counting = 61383.87516591 -59762.74127372 entropy T*S EENTRO = -0.00158669 eigenvalues EBANDS = -2503.38330125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69841655 eV energy without entropy = -415.69682987 energy(sigma->0) = -415.69788766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11059 total energy-change (2. order) :-0.4097834E-01 (-0.1058142E-02) number of electron 674.0000010 magnetization 1.2274924 augmentation part 200.2199344 magnetization 1.1754390 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.104808 electrons x Angstroem Tr[quadrupol] -14344.028610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction 6.518594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84451E-01 rms(broyden)= 0.84450E-01 rms(prec ) = 0.92895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 22.1763 2.4509 2.4509 1.9270 1.9270 1.8953 1.4307 1.4307 1.0714 1.0714 0.9035 0.9035 0.8250 0.8250 0.6045 0.6045 0.5985 0.5985 0.4654 0.1149 0.2756 0.2756 0.3650 0.3363 0.3109 0.2850 0.2560 0.2493 0.2323 0.2091 0.1981 0.1869 0.1831 0.1708 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.17059988 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403824.56890029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28802566 PAW double counting = 61387.08791555 -59765.93477042 entropy T*S EENTRO = -0.00157883 eigenvalues EBANDS = -2515.27066196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73939489 eV energy without entropy = -415.73781606 energy(sigma->0) = -415.73886861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.9269919E-01 (-0.1725152E-02) number of electron 674.0000010 magnetization 0.5380569 augmentation part 200.2251955 magnetization 0.5368847 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.106618 electrons x Angstroem Tr[quadrupol] -14343.407923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 6.949323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64373E-01 rms(broyden)= 0.64370E-01 rms(prec ) = 0.68715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 22.7174 2.6243 2.6243 2.2073 2.0079 2.0079 1.3931 1.3931 1.0481 1.0481 0.9594 0.9594 0.8330 0.8330 0.6042 0.6042 0.6242 0.5629 0.5629 0.4071 0.1149 0.3713 0.2756 0.2756 0.3218 0.3019 0.2738 0.2540 0.2489 0.2323 0.2091 0.1981 0.1868 0.1831 0.1704 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60131717 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403806.13683319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19670301 PAW double counting = 61378.45495649 -59757.11737715 entropy T*S EENTRO = -0.00091408 eigenvalues EBANDS = -2534.31992184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83209408 eV energy without entropy = -415.83117999 energy(sigma->0) = -415.83178938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) :-0.1633840E+00 (-0.1002752E-02) number of electron 674.0000010 magnetization 0.5459397 augmentation part 200.2275330 magnetization 0.6553784 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.110971 electrons x Angstroem Tr[quadrupol] -14342.931284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 6.901960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62690E-01 rms(broyden)= 0.62689E-01 rms(prec ) = 0.66809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 22.8158 3.5887 2.3047 2.3047 2.0584 2.0584 1.4322 1.4322 1.1648 1.0328 1.0328 0.8552 0.8552 0.8114 0.8114 0.6063 0.6063 0.6307 0.6307 0.4618 0.1149 0.3753 0.3753 0.2756 0.2756 0.3182 0.3011 0.2712 0.2524 0.2470 0.2323 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.55392689 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403791.76111663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01478813 PAW double counting = 61369.44444298 -59747.96233864 entropy T*S EENTRO = -0.00011790 eigenvalues EBANDS = -2548.77503842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99547808 eV energy without entropy = -415.99536018 energy(sigma->0) = -415.99543878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11800 total energy-change (2. order) :-0.1019922E+00 (-0.1280739E-02) number of electron 674.0000010 magnetization 0.8226086 augmentation part 200.2207923 magnetization 0.8839005 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.117921 electrons x Angstroem Tr[quadrupol] -14342.377282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 6.982346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54813E-01 rms(broyden)= 0.54812E-01 rms(prec ) = 0.58826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 22.8813 5.1389 2.0279 2.0279 1.9403 1.9403 1.7575 1.4801 1.4801 1.1103 1.1103 0.8810 0.8810 0.8553 0.8553 0.6054 0.6054 0.6033 0.5881 0.5881 0.4124 0.1149 0.3791 0.2756 0.2756 0.3319 0.3113 0.2941 0.2675 0.2517 0.2472 0.2323 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.63426597 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403776.14775741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90718944 PAW double counting = 61370.97435146 -59749.34000697 entropy T*S EENTRO = -0.00001388 eigenvalues EBANDS = -2564.61547437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09747025 eV energy without entropy = -416.09745637 energy(sigma->0) = -416.09746562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12168 total energy-change (2. order) :-0.9453581E-01 (-0.1411095E-02) number of electron 674.0000010 magnetization 0.5377836 augmentation part 200.2151666 magnetization 0.4826589 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.115660 electrons x Angstroem Tr[quadrupol] -14341.778676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction 6.158311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55544E-01 rms(broyden)= 0.55542E-01 rms(prec ) = 0.65846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 23.1183 5.3430 1.9881 1.9881 2.0278 2.0278 1.8163 1.4686 1.4686 1.1555 1.1555 0.9004 0.9004 0.8678 0.8678 0.6052 0.6052 0.6683 0.5907 0.5907 0.4215 0.1149 0.3834 0.2756 0.2756 0.3293 0.3293 0.3052 0.2882 0.2639 0.2524 0.2458 0.2323 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.81024669 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.56167619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80300942 PAW double counting = 61376.78724502 -59755.04575178 entropy T*S EENTRO = -0.00012578 eigenvalues EBANDS = -2579.47492896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19200606 eV energy without entropy = -416.19188028 energy(sigma->0) = -416.19196414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) :-0.6042259E-01 (-0.1685493E-03) number of electron 674.0000010 magnetization 0.1887104 augmentation part 200.2168149 magnetization 0.1657563 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.109865 electrons x Angstroem Tr[quadrupol] -14341.685470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 5.521952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43997E-01 rms(broyden)= 0.43996E-01 rms(prec ) = 0.54447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 23.3226 5.5533 2.3076 2.3076 1.9462 1.9462 1.6070 1.4255 1.4255 1.2934 1.2934 0.9338 0.9338 0.8554 0.8554 0.7189 0.6061 0.6061 0.6258 0.6258 0.4517 0.4517 0.1149 0.3851 0.3851 0.2756 0.2756 0.3202 0.3028 0.2781 0.2637 0.2323 0.2514 0.2463 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.17392621 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403757.86518208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72319850 PAW double counting = 61373.24759219 -59751.48893355 entropy T*S EENTRO = -0.00042465 eigenvalues EBANDS = -2581.53258078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25242866 eV energy without entropy = -416.25200400 energy(sigma->0) = -416.25228710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.5178851E-01 (-0.2739485E-03) number of electron 674.0000010 magnetization 0.2256313 augmentation part 200.2178166 magnetization 0.2464829 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.100652 electrons x Angstroem Tr[quadrupol] -14341.659394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 4.758574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26281E-01 rms(broyden)= 0.26280E-01 rms(prec ) = 0.29664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 23.0797 7.4810 2.2144 2.2144 1.9664 1.9664 2.0002 2.0002 1.4223 1.4223 1.1698 0.9569 0.9569 0.8496 0.8496 0.7503 0.7503 0.6059 0.6059 0.5986 0.5986 0.4861 0.4061 0.1149 0.3773 0.2756 0.2756 0.3358 0.3103 0.2976 0.2718 0.2323 0.2533 0.2497 0.2449 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41060443 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403757.45677254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65904573 PAW double counting = 61369.10547430 -59747.32273371 entropy T*S EENTRO = -0.00034659 eigenvalues EBANDS = -2581.18946430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30421716 eV energy without entropy = -416.30387057 energy(sigma->0) = -416.30410163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12020 total energy-change (2. order) :-0.8736321E-01 (-0.5825470E-03) number of electron 674.0000010 magnetization 0.2034274 augmentation part 200.2115389 magnetization 0.1904992 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.083785 electrons x Angstroem Tr[quadrupol] -14341.564880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction 3.711190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16452E-01 rms(broyden)= 0.16451E-01 rms(prec ) = 0.17544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 22.9624 8.7204 2.3988 2.2401 2.2401 1.9628 1.9628 1.4244 1.4244 1.5079 1.5079 0.9684 0.9684 0.8538 0.8538 0.7797 0.7797 0.6057 0.6057 0.5971 0.5971 0.5672 0.4222 0.4222 0.1149 0.3692 0.2756 0.2756 0.3324 0.3072 0.2970 0.2699 0.2323 0.2528 0.2477 0.2443 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36331166 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403756.54750807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58440689 PAW double counting = 61375.12055108 -59753.34227293 entropy T*S EENTRO = -0.00032574 eigenvalues EBANDS = -2581.05971878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39158037 eV energy without entropy = -416.39125462 energy(sigma->0) = -416.39147179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.4544862E-01 (-0.1158435E-03) number of electron 674.0000010 magnetization -0.0743180 augmentation part 200.2111352 magnetization -0.0881456 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.075028 electrons x Angstroem Tr[quadrupol] -14341.512051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 3.099422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14531E-01 rms(broyden)= 0.14531E-01 rms(prec ) = 0.17133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 23.1804 9.5173 2.4824 2.2960 2.2960 1.9598 1.9598 1.5951 1.5951 1.4245 1.4245 0.9488 0.9488 0.8623 0.8623 0.8784 0.8784 0.6060 0.6060 0.6307 0.6307 0.5527 0.5527 0.4493 0.1149 0.3768 0.3683 0.2756 0.2756 0.3272 0.3068 0.2964 0.2700 0.2323 0.2526 0.2478 0.2445 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.75158459 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403755.73839060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54104580 PAW double counting = 61377.41038793 -59755.66935021 entropy T*S EENTRO = -0.00033782 eigenvalues EBANDS = -2581.22194420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43702899 eV energy without entropy = -416.43669117 energy(sigma->0) = -416.43691639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11238 total energy-change (2. order) :-0.4976813E-01 (-0.1255925E-03) number of electron 674.0000010 magnetization -0.1481830 augmentation part 200.2140789 magnetization -0.1149505 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.064200 electrons x Angstroem Tr[quadrupol] -14341.526321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 2.460559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14092E-01 rms(broyden)= 0.14091E-01 rms(prec ) = 0.14887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 23.2396 10.1559 2.6523 2.2524 2.2524 1.9631 1.9631 1.7317 1.7317 1.4207 1.4207 0.9485 0.9485 0.9119 0.9119 0.8538 0.8538 0.7385 0.7385 0.6059 0.6059 0.6032 0.6032 0.4347 0.1149 0.3833 0.3833 0.2756 0.2756 0.3425 0.3226 0.3059 0.2946 0.2697 0.2323 0.2526 0.2477 0.2441 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11276551 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403756.18827033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48437610 PAW double counting = 61373.96561843 -59752.25995629 entropy T*S EENTRO = -0.00032050 eigenvalues EBANDS = -2580.09098556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48679713 eV energy without entropy = -416.48647663 energy(sigma->0) = -416.48669029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) :-0.4546723E-01 (-0.6832426E-04) number of electron 674.0000010 magnetization 0.0633701 augmentation part 200.2145809 magnetization 0.1063001 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.053714 electrons x Angstroem Tr[quadrupol] -14341.548001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.058684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13829E-01 rms(broyden)= 0.13829E-01 rms(prec ) = 0.14730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5152 23.0286 10.7117 2.6854 2.0772 2.0772 2.0376 1.5977 1.5977 1.1116 1.1116 0.9676 0.9676 0.9063 0.9063 0.8234 0.6421 0.6421 0.5070 0.5070 0.4310 0.4310 0.4274 0.3602 0.1670 0.1700 0.1884 0.1884 0.1843 0.1864 0.3303 0.2095 0.3067 0.3067 0.2893 0.2711 0.2678 0.2436 0.2436 0.2533 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71092659 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403757.07650218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43988925 PAW double counting = 61372.37704176 -59750.69234431 entropy T*S EENTRO = -0.00033605 eigenvalues EBANDS = -2578.78091493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53226435 eV energy without entropy = -416.53192830 energy(sigma->0) = -416.53215234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.2266281E-01 (-0.4215365E-04) number of electron 674.0000010 magnetization 0.0459059 augmentation part 200.2122709 magnetization 0.0443371 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.048987 electrons x Angstroem Tr[quadrupol] -14341.527209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.731359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66756E-02 rms(broyden)= 0.66749E-02 rms(prec ) = 0.78416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 23.0120 11.4146 2.5400 2.5400 2.0754 2.0754 1.5922 1.3630 1.3630 1.1151 1.1151 1.1414 0.8962 0.8962 0.7497 0.7497 0.5300 0.5300 0.5787 0.5375 0.4370 0.4370 0.3736 0.3541 0.3256 0.1670 0.1700 0.1881 0.1881 0.1841 0.1864 0.2094 0.3060 0.2942 0.2684 0.2684 0.2684 0.2434 0.2434 0.2533 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38361637 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403757.34927009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42666013 PAW double counting = 61374.08752830 -59752.40387762 entropy T*S EENTRO = -0.00046615 eigenvalues EBANDS = -2578.18909363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55492717 eV energy without entropy = -416.55446102 energy(sigma->0) = -416.55477178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9464 total energy-change (2. order) :-0.1717028E-01 (-0.1335823E-04) number of electron 674.0000010 magnetization 0.0404440 augmentation part 200.2113280 magnetization 0.0389672 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.043056 electrons x Angstroem Tr[quadrupol] -14341.544545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.521719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63668E-02 rms(broyden)= 0.63666E-02 rms(prec ) = 0.85538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 23.0467 11.7675 2.6717 2.6717 2.0766 2.0766 1.5784 1.5784 1.3304 1.3304 1.1143 1.1143 0.9020 0.9020 0.7626 0.7626 0.5964 0.5964 0.5022 0.5022 0.4621 0.4621 0.4206 0.3636 0.3449 0.3251 0.1670 0.1700 0.1875 0.1875 0.1843 0.1864 0.2094 0.3048 0.2962 0.2706 0.2706 0.2436 0.2436 0.2526 0.2526 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17399205 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403758.22422925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41401483 PAW double counting = 61372.60477541 -59750.91777103 entropy T*S EENTRO = -0.00052741 eigenvalues EBANDS = -2577.11232757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57209745 eV energy without entropy = -416.57157004 energy(sigma->0) = -416.57192165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8784 total energy-change (2. order) :-0.7446274E-02 (-0.7312320E-05) number of electron 674.0000010 magnetization 0.0213740 augmentation part 200.2107101 magnetization 0.0185068 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.039754 electrons x Angstroem Tr[quadrupol] -14341.551428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.286411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39610E-02 rms(broyden)= 0.39608E-02 rms(prec ) = 0.50823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 23.1000 11.9405 2.8245 2.8245 2.0832 2.0832 1.8258 1.4080 1.4080 1.3822 1.1152 1.1152 0.9003 0.9003 0.8214 0.8214 0.6154 0.6154 0.5716 0.5092 0.5092 0.4656 0.4380 0.3775 0.3579 0.3272 0.1670 0.1700 0.1866 0.1866 0.1839 0.1865 0.2091 0.3133 0.3026 0.2932 0.2696 0.2696 0.2430 0.2430 0.2490 0.2467 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93869217 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403758.80871121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40997902 PAW double counting = 61371.78764465 -59750.09355352 entropy T*S EENTRO = -0.00052122 eigenvalues EBANDS = -2576.30304914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57954373 eV energy without entropy = -416.57902251 energy(sigma->0) = -416.57936999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7973 total energy-change (2. order) :-0.3053728E-02 (-0.3534337E-05) number of electron 674.0000010 magnetization -0.0080273 augmentation part 200.2109307 magnetization -0.0084429 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.037216 electrons x Angstroem Tr[quadrupol] -14341.557849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.093264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20209E-02 rms(broyden)= 0.20205E-02 rms(prec ) = 0.21785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 23.1077 11.9721 2.9351 2.9351 2.1028 2.1028 1.8901 1.4580 1.4580 1.1336 1.1336 1.0973 1.0973 0.8992 0.8992 0.7454 0.7454 0.6028 0.6028 0.5042 0.5042 0.4642 0.4642 0.4307 0.3679 0.3551 0.3275 0.1670 0.1700 0.1842 0.1842 0.1837 0.1866 0.2090 0.2987 0.3033 0.2908 0.2696 0.2696 0.2529 0.2423 0.2423 0.2447 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74555012 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403759.31577291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40914984 PAW double counting = 61371.29165886 -59749.59357420 entropy T*S EENTRO = -0.00050466 eigenvalues EBANDS = -2575.60908002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58259746 eV energy without entropy = -416.58209279 energy(sigma->0) = -416.58242923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6814 total energy-change (2. order) :-0.9870268E-03 (-0.1287066E-05) number of electron 674.0000010 magnetization -0.0131930 augmentation part 200.2113721 magnetization -0.0079004 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.035504 electrons x Angstroem Tr[quadrupol] -14341.559354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.937029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16671E-02 rms(broyden)= 0.16667E-02 rms(prec ) = 0.17946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 18.8138 11.7976 2.5009 2.5009 2.0751 1.8036 1.8036 1.4331 1.4331 1.2587 0.8630 0.8630 0.8551 0.8551 0.5836 0.5836 0.5889 0.5889 0.5153 0.5153 0.1020 0.4245 0.4077 0.3769 0.3517 0.1669 0.1704 0.1828 0.1867 0.2069 0.3321 0.3121 0.2289 0.2949 0.2816 0.2708 0.2584 0.2487 0.2428 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58931966 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403759.62033410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40882330 PAW double counting = 61371.15132063 -59749.45445717 entropy T*S EENTRO = -0.00050751 eigenvalues EBANDS = -2575.14772481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58358448 eV energy without entropy = -416.58307697 energy(sigma->0) = -416.58341531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6417 total energy-change (2. order) :-0.3956515E-03 (-0.6991695E-06) number of electron 674.0000010 magnetization -0.0123788 augmentation part 200.2115911 magnetization -0.0067264 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.034333 electrons x Angstroem Tr[quadrupol] -14341.555927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.803694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19623E-02 rms(broyden)= 0.19620E-02 rms(prec ) = 0.21941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 18.7828 11.9458 2.7551 2.7551 1.7782 1.7782 1.9756 1.5755 1.4101 1.4101 0.8413 0.8413 0.8271 0.8271 0.7408 0.5933 0.5933 0.5662 0.5137 0.5137 0.4458 0.4458 0.0967 0.3782 0.3782 0.3389 0.1669 0.1704 0.1827 0.1868 0.2070 0.3194 0.3055 0.2945 0.2271 0.2710 0.2655 0.2580 0.2487 0.2428 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45598652 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403759.83187900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41015242 PAW double counting = 61371.26847767 -59749.57020457 entropy T*S EENTRO = -0.00048553 eigenvalues EBANDS = -2574.80600316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58398013 eV energy without entropy = -416.58349460 energy(sigma->0) = -416.58381829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6627 total energy-change (2. order) :-0.7223896E-03 (-0.7533382E-06) number of electron 674.0000010 magnetization -0.0049760 augmentation part 200.2114095 magnetization -0.0000384 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.033083 electrons x Angstroem Tr[quadrupol] -14341.546169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 0.478300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12786E-02 rms(broyden)= 0.12782E-02 rms(prec ) = 0.13554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 18.7800 12.0159 3.3630 2.6130 1.7089 1.7089 1.9043 1.9043 1.3840 1.3840 0.8346 0.8346 0.9450 0.9450 0.7820 0.5968 0.5968 0.6342 0.5835 0.5078 0.5078 0.0986 0.4397 0.3801 0.3801 0.3509 0.1669 0.1704 0.1827 0.1868 0.2078 0.3338 0.3156 0.2242 0.2945 0.2945 0.2709 0.2627 0.2561 0.2488 0.2451 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13059485 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.15547949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41108236 PAW double counting = 61371.54198992 -59749.84531545 entropy T*S EENTRO = -0.00048749 eigenvalues EBANDS = -2574.15706273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58470252 eV energy without entropy = -416.58421504 energy(sigma->0) = -416.58454003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5825 total energy-change (2. order) :-0.3155534E-03 (-0.4298801E-06) number of electron 674.0000010 magnetization -0.0022460 augmentation part 200.2111450 magnetization 0.0008984 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.032397 electrons x Angstroem Tr[quadrupol] -14341.543095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.371724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90317E-03 rms(broyden)= 0.90260E-03 rms(prec ) = 0.98876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 18.7843 12.0307 3.6645 2.5763 2.0102 2.0102 1.7089 1.7089 1.3889 1.3889 1.0525 1.0525 0.8442 0.8442 0.7751 0.6918 0.6006 0.6006 0.5784 0.5084 0.5084 0.1085 0.4181 0.3844 0.3782 0.3749 0.1668 0.1704 0.1826 0.1868 0.2086 0.3354 0.3294 0.3126 0.2244 0.2961 0.2886 0.2710 0.2616 0.2504 0.2489 0.2446 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02402042 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.36074727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41206716 PAW double counting = 61371.71706294 -59750.02109698 entropy T*S EENTRO = -0.00049444 eigenvalues EBANDS = -2573.84580543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58501808 eV energy without entropy = -416.58452364 energy(sigma->0) = -416.58485326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6058 total energy-change (2. order) :-0.2823599E-03 (-0.3743136E-06) number of electron 674.0000010 magnetization 0.0004554 augmentation part 200.2109802 magnetization 0.0028280 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.030099 electrons x Angstroem Tr[quadrupol] -14341.607115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 1.602633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18955E-02 rms(broyden)= 0.18952E-02 rms(prec ) = 0.27495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 18.7938 12.0523 3.9285 2.5141 2.0559 2.0559 1.7532 1.7532 1.3988 1.3988 1.2740 0.8421 0.8421 0.8682 0.8682 0.6722 0.6722 0.6171 0.6171 0.5806 0.5091 0.5091 0.0721 0.4282 0.3764 0.3764 0.3554 0.3554 0.1668 0.1703 0.1826 0.1868 0.2084 0.3222 0.2244 0.3088 0.2955 0.2841 0.2708 0.2598 0.2420 0.2451 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25493330 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.50779207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41266445 PAW double counting = 61371.79802176 -59750.10265476 entropy T*S EENTRO = -0.00050298 eigenvalues EBANDS = -2574.92994566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58530044 eV energy without entropy = -416.58479746 energy(sigma->0) = -416.58513278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4309 total energy-change (2. order) :-0.1955768E-03 (-0.1763301E-06) number of electron 674.0000010 magnetization -0.0021734 augmentation part 200.2108818 magnetization -0.0006742 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.029013 electrons x Angstroem Tr[quadrupol] -14341.634010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.064162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13082E-02 rms(broyden)= 0.13078E-02 rms(prec ) = 0.19325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 11.6050 11.6050 4.2597 2.4987 2.2137 1.9522 1.5976 1.5976 1.3685 0.8708 0.8708 0.9213 0.9213 0.7465 0.7465 0.6970 0.6970 0.6021 0.6021 0.0905 0.4801 0.4418 0.4217 0.1668 0.1703 0.1821 0.1867 0.3666 0.3666 0.3431 0.3214 0.2270 0.3076 0.2942 0.2849 0.2694 0.2528 0.2419 0.2497 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71646455 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.60256892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41295092 PAW double counting = 61371.77395421 -59750.07870738 entropy T*S EENTRO = -0.00050239 eigenvalues EBANDS = -2575.29706253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58549601 eV energy without entropy = -416.58499363 energy(sigma->0) = -416.58532855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5086 total energy-change (2. order) :-0.2293515E-03 (-0.2102933E-06) number of electron 674.0000010 magnetization -0.0057320 augmentation part 200.2109349 magnetization -0.0036200 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.028952 electrons x Angstroem Tr[quadrupol] -14341.644718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.232626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72542E-03 rms(broyden)= 0.72455E-03 rms(prec ) = 0.89751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 11.5866 11.5866 4.2954 2.5187 2.2106 2.0355 1.5970 1.5970 1.3794 0.8505 0.8505 0.9422 0.9422 0.7509 0.7509 0.0306 0.7231 0.7022 0.5964 0.5964 0.5774 0.4366 0.4168 0.1668 0.1703 0.1821 0.1866 0.3852 0.3716 0.3617 0.3411 0.2270 0.3152 0.3055 0.2926 0.2698 0.2770 0.2509 0.2498 0.2453 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88492902 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.69859976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41307104 PAW double counting = 61371.73425405 -59750.03973966 entropy T*S EENTRO = -0.00049246 eigenvalues EBANDS = -2575.36912310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58572537 eV energy without entropy = -416.58523290 energy(sigma->0) = -416.58556121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3233 total energy-change (2. order) :-0.1537641E-03 (-0.3933028E-07) number of electron 674.0000010 magnetization -0.0070754 augmentation part 200.2109650 magnetization -0.0044881 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.028875 electrons x Angstroem Tr[quadrupol] -14341.647193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.312850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70154E-03 rms(broyden)= 0.70081E-03 rms(prec ) = 0.87316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 11.4721 11.4721 4.3798 2.5217 2.2585 2.0661 1.6847 1.6847 1.4046 0.7622 0.7622 0.9716 0.9270 0.9270 0.7963 0.7963 0.6691 0.6244 0.6244 0.6359 0.0231 0.4305 0.4305 0.4227 0.3727 0.1668 0.1703 0.1820 0.1864 0.3419 0.3419 0.3138 0.3138 0.3142 0.2269 0.2921 0.2790 0.2680 0.2414 0.2508 0.2492 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96515296 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.68525950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41283308 PAW double counting = 61371.66895341 -59749.97421074 entropy T*S EENTRO = -0.00049412 eigenvalues EBANDS = -2575.46282974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58587913 eV energy without entropy = -416.58538501 energy(sigma->0) = -416.58571442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3947 total energy-change (2. order) :-0.1570844E-03 (-0.6608363E-07) number of electron 674.0000010 magnetization -0.0062812 augmentation part 200.2110225 magnetization -0.0035451 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.029142 electrons x Angstroem Tr[quadrupol] -14341.640607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.247244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10099E-02 rms(broyden)= 0.10093E-02 rms(prec ) = 0.13658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 11.4963 11.4963 4.3905 2.5329 2.4692 2.1005 1.7603 1.7603 1.5156 1.2334 0.7958 0.7958 0.9289 0.9289 0.7188 0.7188 0.6394 0.6394 0.6379 0.6379 0.0287 0.4634 0.4634 0.4254 0.3997 0.3676 0.3676 0.1668 0.1703 0.1816 0.1864 0.3395 0.3168 0.3064 0.2925 0.2260 0.2800 0.2709 0.2378 0.2451 0.2507 0.2507 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89954586 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.67384734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41259369 PAW double counting = 61371.62476612 -59749.92998604 entropy T*S EENTRO = -0.00049099 eigenvalues EBANDS = -2575.40859303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58603621 eV energy without entropy = -416.58554523 energy(sigma->0) = -416.58587255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3080 total energy-change (2. order) :-0.1285138E-03 (-0.3631851E-07) number of electron 674.0000010 magnetization -0.0039112 augmentation part 200.2110438 magnetization -0.0015014 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.029330 electrons x Angstroem Tr[quadrupol] -14341.632896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.174213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84854E-03 rms(broyden)= 0.84794E-03 rms(prec ) = 0.11558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 11.5949 11.5949 4.4687 2.6858 2.6858 2.1034 1.8230 1.8230 1.5844 1.2596 0.8681 0.8681 0.9595 0.9262 0.7430 0.7430 0.6528 0.6528 0.0317 0.6573 0.5815 0.5815 0.4500 0.4166 0.4065 0.1669 0.1703 0.1807 0.1853 0.1965 0.3712 0.3583 0.3583 0.2282 0.3255 0.3188 0.3059 0.2932 0.2775 0.2710 0.2433 0.2451 0.2513 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82651449 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.63984403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41232448 PAW double counting = 61371.59841700 -59749.90349839 entropy T*S EENTRO = -0.00048961 eigenvalues EBANDS = -2575.36956418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58616473 eV energy without entropy = -416.58567512 energy(sigma->0) = -416.58600152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3242 total energy-change (2. order) :-0.1226732E-03 (-0.4615364E-07) number of electron 674.0000010 magnetization -0.0019546 augmentation part 200.2110170 magnetization -0.0003374 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.029346 electrons x Angstroem Tr[quadrupol] -14341.625176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.087885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51008E-03 rms(broyden)= 0.50908E-03 rms(prec ) = 0.68834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 11.6171 3.5346 3.5346 2.5051 2.5051 2.5937 1.9846 1.7009 1.3646 0.9127 0.9127 1.0736 0.8358 0.8358 0.0332 0.6293 0.6293 0.5767 0.4665 0.4665 0.5014 0.4021 0.4021 0.4187 0.3789 0.1669 0.1701 0.1818 0.1856 0.3421 0.3163 0.3041 0.2953 0.2829 0.2720 0.2565 0.2396 0.2461 0.2461 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74018685 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.63693429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41223822 PAW double counting = 61371.55417426 -59749.85891888 entropy T*S EENTRO = -0.00049222 eigenvalues EBANDS = -2575.28651686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58628740 eV energy without entropy = -416.58579518 energy(sigma->0) = -416.58612333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.6229214E-04 (-0.1796142E-07) number of electron 674.0000010 magnetization -0.0032835 augmentation part 200.2109766 magnetization -0.0022503 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.029389 electrons x Angstroem Tr[quadrupol] -14341.614600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.915551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38857E-03 rms(broyden)= 0.38726E-03 rms(prec ) = 0.52384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 11.7872 4.0093 4.0093 2.9491 2.3626 2.3626 1.9863 1.7570 1.3403 1.1262 0.9690 0.9690 0.8485 0.8485 0.0333 0.6114 0.6114 0.6224 0.4983 0.4983 0.5255 0.4395 0.4151 0.3736 0.3736 0.3708 0.1669 0.1702 0.1806 0.1852 0.2240 0.3184 0.3135 0.3013 0.2906 0.2821 0.2710 0.2434 0.2434 0.2522 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56785315 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.65489077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41229230 PAW double counting = 61371.53370060 -59749.83832450 entropy T*S EENTRO = -0.00049443 eigenvalues EBANDS = -2575.09646156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58634969 eV energy without entropy = -416.58585526 energy(sigma->0) = -416.58618488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3706 total energy-change (2. order) :-0.1197040E-03 (-0.8481450E-07) number of electron 674.0000010 magnetization -0.0017696 augmentation part 200.2109738 magnetization -0.0006645 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.029468 electrons x Angstroem Tr[quadrupol] -14341.607090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.832786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27050E-03 rms(broyden)= 0.26861E-03 rms(prec ) = 0.30692E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 11.8933 4.4790 3.6760 3.0623 2.4604 2.4604 1.9873 1.7704 1.3063 1.3063 0.9414 0.9414 0.9578 0.8421 0.6490 0.6490 0.0279 0.6204 0.4957 0.4957 0.5357 0.4770 0.4169 0.4169 0.4142 0.3743 0.1699 0.1670 0.1780 0.1831 0.1917 0.3335 0.3178 0.3013 0.2908 0.2793 0.2793 0.2672 0.2414 0.2444 0.2507 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48508822 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.63240385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41207736 PAW double counting = 61371.50292542 -59749.80734230 entropy T*S EENTRO = -0.00049466 eigenvalues EBANDS = -2575.03629509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58646940 eV energy without entropy = -416.58597473 energy(sigma->0) = -416.58630451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3410 total energy-change (2. order) :-0.8251049E-04 (-0.5441605E-07) number of electron 674.0000010 magnetization -0.0006494 augmentation part 200.2109468 magnetization -0.0000556 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.029553 electrons x Angstroem Tr[quadrupol] -14341.595634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.661720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16362E-03 rms(broyden)= 0.16049E-03 rms(prec ) = 0.17172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 11.9438 5.2282 3.2362 3.2362 2.5253 2.5253 1.9885 1.8437 1.4195 1.4195 1.0932 0.9355 0.9355 0.8420 0.6770 0.6770 0.6702 0.5243 0.5243 0.0290 0.6101 0.5377 0.4187 0.4012 0.4012 0.3692 0.1669 0.1698 0.1773 0.1829 0.1902 0.3422 0.3227 0.2317 0.3090 0.3014 0.2792 0.2792 0.2691 0.2691 0.2446 0.2519 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31402182 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.62588954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41204661 PAW double counting = 61371.51897088 -59749.82335551 entropy T*S EENTRO = -0.00049522 eigenvalues EBANDS = -2574.87182647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58655191 eV energy without entropy = -416.58605669 energy(sigma->0) = -416.58638683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3429 total energy-change (2. order) :-0.6725006E-04 (-0.6167342E-07) number of electron 674.0000010 magnetization -0.0006022 augmentation part 200.2109451 magnetization -0.0003481 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.029635 electrons x Angstroem Tr[quadrupol] -14341.584815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.489489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21742E-03 rms(broyden)= 0.21507E-03 rms(prec ) = 0.30221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 12.0832 6.1883 3.3194 3.3194 2.6263 2.6263 2.0074 1.8009 1.8009 1.3636 1.2594 0.9402 0.9402 0.8441 0.8441 0.6481 0.6481 0.6569 0.5195 0.5195 0.0309 0.5397 0.4884 0.4112 0.4059 0.4059 0.3665 0.1695 0.1747 0.1670 0.1992 0.1832 0.1851 0.3417 0.3210 0.3051 0.2997 0.2799 0.2799 0.2715 0.2456 0.2459 0.2504 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14179053 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.62726702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41204433 PAW double counting = 61371.53955115 -59749.84406855 entropy T*S EENTRO = -0.00049458 eigenvalues EBANDS = -2574.69815053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58661916 eV energy without entropy = -416.58612458 energy(sigma->0) = -416.58645430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3476 total energy-change (2. order) :-0.5017539E-04 (-0.6216798E-07) number of electron 674.0000010 magnetization -0.0001577 augmentation part 200.2109449 magnetization 0.0000246 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.029801 electrons x Angstroem Tr[quadrupol] -14341.541997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.697590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11978E-03 rms(broyden)= 0.11546E-03 rms(prec ) = 0.16175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 12.1219 6.1599 5.6866 3.6545 2.1158 2.1158 1.9428 1.4350 1.1736 1.1736 0.9949 0.8702 0.7563 0.7024 0.7024 0.6814 0.6408 0.5425 0.5425 0.0278 0.4230 0.4230 0.3858 0.3858 0.1670 0.1696 0.1784 0.1833 0.1965 0.3405 0.3405 0.3310 0.3019 0.2949 0.2949 0.2742 0.2566 0.2438 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34989149 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.60340406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41191951 PAW double counting = 61371.55836374 -59749.86297413 entropy T*S EENTRO = -0.00049458 eigenvalues EBANDS = -2573.92994682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58666933 eV energy without entropy = -416.58617475 energy(sigma->0) = -416.58650447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2655 total energy-change (2. order) :-0.1115418E-04 (-0.1976161E-07) number of electron 674.0000010 magnetization 0.0001826 augmentation part 200.2109280 magnetization 0.0002525 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.029776 electrons x Angstroem Tr[quadrupol] -14341.523557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.341648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49598E-04 rms(broyden)= 0.38013E-04 rms(prec ) = 0.42055E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 12.1233 6.2412 6.2412 3.7053 2.3380 1.9981 1.9981 1.4340 1.2669 1.0759 0.9440 0.9440 0.8034 0.7521 0.7120 0.6731 0.6567 0.5409 0.5409 0.0276 0.5534 0.4106 0.4106 0.3992 0.3749 0.1670 0.1694 0.1781 0.1830 0.1943 0.3316 0.3316 0.3254 0.3040 0.2936 0.2936 0.2747 0.2439 0.2544 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99394967 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.59570456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41189162 PAW double counting = 61371.57117713 -59749.87584134 entropy T*S EENTRO = -0.00049574 eigenvalues EBANDS = -2573.58163279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58668049 eV energy without entropy = -416.58618475 energy(sigma->0) = -416.58651524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2577 total energy-change (2. order) :-0.9378171E-05 (-0.1814857E-07) number of electron 674.0000010 magnetization 0.0001826 augmentation part 200.2109280 magnetization 0.0002525 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.029695 electrons x Angstroem Tr[quadrupol] -14341.518677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.252122 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90442287 Ewald energy TEWEN = 353885.53934220 -Hartree energ DENC = -403760.59179331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41188142 PAW double counting = 61371.57835577 -59749.88302584 entropy T*S EENTRO = -0.00049600 eigenvalues EBANDS = -2573.49601029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58668986 eV energy without entropy = -416.58619386 energy(sigma->0) = -416.58652453 -------------------------------------------------------------------------------------------------------- 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 -73.9359 2 -73.9257 3 -73.9312 4 -73.9425 5 -73.9340 6 -73.9380 7 -73.9342 8 -73.9350 9 -73.9478 10 -73.9256 11 -73.9364 12 -73.9241 13 -73.9428 14 -73.9374 15 -73.9406 16 -73.9294 17 -74.4501 18 -74.4625 19 -74.4428 20 -74.4492 21 -74.4486 22 -74.4569 23 -74.4411 24 -74.4641 25 -74.4498 26 -74.4486 27 -74.4553 28 -74.4490 29 -74.4618 30 -74.4580 31 -74.4586 32 -74.4566 33 -74.4641 34 -74.4470 35 -74.4750 36 -74.4536 37 -74.4493 38 -74.4397 39 -74.4524 40 -74.4542 41 -74.4470 42 -74.4456 43 -74.4544 44 -74.4463 45 -74.4343 46 -74.4519 47 -74.4814 48 -74.4428 49 -73.9352 50 -73.9290 51 -73.9718 52 -73.9417 53 -74.0263 54 -73.9033 55 -73.9497 56 -73.9404 57 -73.9414 58 -73.9342 59 -73.9342 60 -73.9397 61 -73.9441 62 -73.9880 63 -73.9131 64 -73.9391 65 -40.0824 66 -39.0521 67 -39.3226 68 -40.0268 69 -75.8982 70 -76.3843 71 -76.5228 72 -76.0031 73 -94.9382 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71621 E6 (eV) : -19.9435 E8 (eV) : -17.7727 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389376.21557388818.77724************ -350.81635 -202.15930 -15.66237 Hartree399617.55714399196.36365************ -239.92160 -170.07691 16.06755 E(xc) -2990.72782 -2991.07120 -3008.85968 -0.43758 -0.17962 -0.16841 Local ************************807213.30535 570.58966 372.89605 -4.19522 n-local 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-0.009213 8.22976 1.56261 0.02805 0.000850 0.002309 -0.001789 6.84613 3.96370 0.02328 -0.001756 0.001770 -0.004013 5.45878 1.56296 0.02520 0.002010 0.000400 -0.003645 4.07182 3.96403 0.01637 0.002710 0.000780 -0.011211 12.38579 7.16077 2.31836 0.002326 -0.004417 -0.004159 11.00119 4.75663 2.32078 -0.001260 -0.002957 -0.014330 9.61677 7.16365 2.31658 -0.005599 -0.000191 -0.003300 13.77083 4.75921 2.30596 0.008335 0.000637 0.002954 11.00174 9.56011 2.32404 -0.002447 -0.000340 0.002935 4.07367 2.35920 2.31596 -0.008555 -0.004723 -0.020546 8.23310 9.56373 2.31665 -0.004745 0.006079 -0.011076 12.38899 2.35444 2.32108 0.003339 0.001284 0.001611 8.23053 4.75952 2.31668 -0.005512 0.002762 -0.003542 6.84142 7.15984 2.31953 0.001427 0.001579 0.001022 5.45694 4.75737 2.30844 -0.003014 0.007031 0.001460 15.15902 7.15816 2.32099 0.005162 -0.004971 0.001513 9.61787 2.35362 2.32409 0.000817 0.001438 -0.005769 13.77141 9.55944 2.32851 0.005076 -0.001235 -0.004036 6.84447 2.35761 2.32266 -0.003345 -0.001263 -0.008127 16.54532 9.55172 2.33928 0.001889 -0.005675 0.001881 5.45935 3.14843 4.57110 -0.008979 -0.000066 -0.025363 4.06610 5.54923 4.55453 0.009420 0.004136 0.007820 2.67681 3.14856 4.56707 0.009977 0.004071 -0.000778 12.38100 5.54857 4.56894 0.001197 -0.000782 -0.011750 6.84514 0.75409 4.58760 0.002061 0.003408 -0.012711 10.99982 7.95441 4.58247 -0.000190 -0.002084 -0.014610 4.07023 0.75628 4.58163 -0.002411 -0.006515 -0.014229 13.77178 7.96010 4.57900 -0.002914 -0.009498 -0.001224 9.61882 5.55051 4.57080 -0.013471 0.001011 -0.002113 8.24018 3.14842 4.57411 -0.012136 0.007860 0.003031 6.84159 5.55241 4.56231 -0.002955 -0.003205 0.028705 11.00111 3.14325 4.58346 -0.021212 0.019874 0.002921 8.22854 7.96753 4.56778 0.002344 -0.031867 0.014304 1.29625 0.75060 4.58854 -0.000790 -0.006357 -0.016257 5.45725 7.94337 4.60239 0.000105 -0.023605 0.011673 9.61728 0.74843 4.59382 -0.006183 0.001837 -0.009290 6.84823 3.92994 6.84722 0.022235 0.010959 0.039513 5.45259 1.53872 6.88412 0.018119 0.022715 -0.019947 4.04573 3.92755 6.83043 0.026938 -0.029259 -0.024396 8.22872 1.54245 6.89200 -0.005870 0.012761 -0.012648 5.45090 6.33653 6.86762 -0.018339 -0.039809 0.063654 15.15032 8.74966 6.89576 -0.001895 0.000644 -0.010359 13.74996 6.35322 6.84029 -0.010829 -0.000941 -0.001704 12.38158 8.75102 6.88742 -0.004579 0.004354 -0.015182 2.67557 1.54034 6.88359 0.003052 -0.005829 -0.017255 12.37457 3.94535 6.87769 -0.010265 -0.002088 -0.018486 10.99581 1.54455 6.89602 -0.012444 0.008045 -0.025778 9.61923 3.94483 6.88594 -0.049858 0.011759 0.034981 9.61338 8.75252 6.88243 -0.012847 -0.020396 -0.029637 8.24101 6.36225 6.83467 -0.037066 -0.133245 0.220919 6.84413 8.75264 6.89065 0.006048 -0.017143 -0.031097 10.99804 6.35097 6.88103 -0.005488 -0.009225 -0.034839 8.39933 3.47502 9.58309 0.310935 -0.687524 0.417939 8.14020 5.28939 8.79107 0.110951 -0.346779 1.594271 5.52338 4.86294 9.62130 -0.519406 0.510135 -0.053598 4.73753 6.22861 9.60798 -0.014833 -0.299477 0.019292 7.82723 5.39765 9.81031 -0.267039 1.629416 -0.400222 4.76592 5.34810 9.17375 0.504732 0.133827 0.252833 8.60669 3.31917 10.54944 -0.744390 -0.425880 0.226496 6.29975 4.48044 11.33428 0.079657 -0.937647 0.577553 7.75650 4.56198 11.26311 0.657600 0.667847 -2.596780 ----------------------------------------------------------------------------------- total drift: -0.000330 -0.000154 -0.002280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3028990177 eV energy without entropy= -454.3024030158 energy(sigma->0) = -454.30273368 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.203 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.202 7.840 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.369 0.213 7.211 7.793 52 0.375 0.215 7.202 7.793 53 0.359 0.217 7.200 7.776 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.207 7.799 61 0.376 0.215 7.202 7.792 62 0.381 0.225 7.209 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.214 7.203 7.792 65 1.139 0.621 0.347 2.107 66 1.028 0.580 0.272 1.880 67 1.123 0.624 0.330 2.077 68 1.166 0.613 0.344 2.124 69 0.149 0.636 0.000 0.784 70 0.148 0.637 0.000 0.785 71 0.151 0.629 0.000 0.781 72 0.154 0.627 0.000 0.781 73 0.525 0.660 0.096 1.282 -------------------------------------------------- tot 29.26 21.23 462.22 512.72 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): 5959.667 User time (sec): 4702.359 System time (sec): 1257.308 Elapsed time (sec): 5971.568 Maximum memory used (kb): 214264. Average memory used (kb): N/A Minor page faults: 189044 Major page faults: 0 Voluntary context switches: 3681