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 2024.09.29 06:06:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 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 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 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 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 39 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 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 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 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 42 2.77 27 2.77 26 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 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 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 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 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 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 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 2.77 49 2.78 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.76 35 2.77 48 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 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 53 2.78 51 2.80 62 2.80 43 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 36 2.77 58 2.77 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 49 2.77 64 2.77 62 2.79 44 2.80 42 2.80 41 2.81 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 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.17 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.562 0.382 0.335- 71 1.01 69 1.59 73 1.92 66 2.01 66 0.460 0.567 0.303- 69 1.01 65 2.01 62 2.17 67 0.246 0.508 0.329- 70 0.98 68 1.53 68 0.104 0.643 0.329- 70 0.97 67 1.53 69 0.424 0.527 0.327- 66 1.01 65 1.59 70 0.151 0.547 0.318- 68 0.97 67 0.98 71 0.602 0.343 0.367- 65 1.01 72 0.338 0.470 0.396- 73 0.469 0.470 0.391- 65 1.92 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660820240 0.663024740 0.000681670 0.411060470 0.913046750 0.000547630 0.410975190 0.663118770 0.000652970 0.160798130 0.913095100 0.000895430 0.910813760 0.412914050 0.000721610 0.911149200 0.162729020 0.001049220 0.661047470 0.412904800 0.000765350 0.160992150 0.163055390 0.000720380 0.910866590 0.913023920 0.001063300 0.910595850 0.663176040 0.000566220 0.660796010 0.912980030 0.000787380 0.160837870 0.663068060 0.000547600 0.661032910 0.162730710 0.000911050 0.411133230 0.412814720 0.000693670 0.411067680 0.162804930 0.000878310 0.160977730 0.412853590 0.000559960 0.744410930 0.745843480 0.079766060 0.744721820 0.495526110 0.079756080 0.494442780 0.746185550 0.079649710 0.994472880 0.495801490 0.079440330 0.494589520 0.995762490 0.079972810 0.244789890 0.245939070 0.079825060 0.244610570 0.996312170 0.079653760 0.995064330 0.245573240 0.079931460 0.494632280 0.495793440 0.079562620 0.244352580 0.745881060 0.079619560 0.244535550 0.495670210 0.079401340 0.994587020 0.745628620 0.079735650 0.744954130 0.245339300 0.079897000 0.744431160 0.995750470 0.080071640 0.494609940 0.245686980 0.079907540 0.994922380 0.995174520 0.080347370 0.328367580 0.328399180 0.157393850 0.077869820 0.578368600 0.156739010 0.077967820 0.328367670 0.157451690 0.827942870 0.578130320 0.157245240 0.578113170 0.078786130 0.157865590 0.577996840 0.828732490 0.157656860 0.327878420 0.079006610 0.157699250 0.827749420 0.829213530 0.157527330 0.578602890 0.578424320 0.157166010 0.579136280 0.328237800 0.157321290 0.328177840 0.578654710 0.156835330 0.828772190 0.327726410 0.157604400 0.327386450 0.830067100 0.157064550 0.077993580 0.078637420 0.157845010 0.078363940 0.828106150 0.157984560 0.828380040 0.078377500 0.157995590 0.412643840 0.410197950 0.235566480 0.411680960 0.160867340 0.236973920 0.160389720 0.410390390 0.235499330 0.661780800 0.161268660 0.237108560 0.161419740 0.661148080 0.235745260 0.910965350 0.911751890 0.237209110 0.909400920 0.662342880 0.235493840 0.661111420 0.911876060 0.237017520 0.161254050 0.160946540 0.236979270 0.910792660 0.411379510 0.236708080 0.911376290 0.161337680 0.237215410 0.662316570 0.411119750 0.236612530 0.411335710 0.912068580 0.236792620 0.411889280 0.663208920 0.235152350 0.161548110 0.912037430 0.236936540 0.661447280 0.661835620 0.236706790 0.562020520 0.381506110 0.334968640 0.459731160 0.566932500 0.302737140 0.246093290 0.508353690 0.329480700 0.103906390 0.642668770 0.328960620 0.423659410 0.526686700 0.326839710 0.150916480 0.547449620 0.317689110 0.601862640 0.342722660 0.366501940 0.338240500 0.469943500 0.395787460 0.468589640 0.469833830 0.391123150 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66082024 0.66302474 0.00068167 0.41106047 0.91304675 0.00054763 0.41097519 0.66311877 0.00065297 0.16079813 0.91309510 0.00089543 0.91081376 0.41291405 0.00072161 0.91114920 0.16272902 0.00104922 0.66104747 0.41290480 0.00076535 0.16099215 0.16305539 0.00072038 0.91086659 0.91302392 0.00106330 0.91059585 0.66317604 0.00056622 0.66079601 0.91298003 0.00078738 0.16083787 0.66306806 0.00054760 0.66103291 0.16273071 0.00091105 0.41113323 0.41281472 0.00069367 0.41106768 0.16280493 0.00087831 0.16097773 0.41285359 0.00055996 0.74441093 0.74584348 0.07976606 0.74472182 0.49552611 0.07975608 0.49444278 0.74618555 0.07964971 0.99447288 0.49580149 0.07944033 0.49458952 0.99576249 0.07997281 0.24478989 0.24593907 0.07982506 0.24461057 0.99631217 0.07965376 0.99506433 0.24557324 0.07993146 0.49463228 0.49579344 0.07956262 0.24435258 0.74588106 0.07961956 0.24453555 0.49567021 0.07940134 0.99458702 0.74562862 0.07973565 0.74495413 0.24533930 0.07989700 0.74443116 0.99575047 0.08007164 0.49460994 0.24568698 0.07990754 0.99492238 0.99517452 0.08034737 0.32836758 0.32839918 0.15739385 0.07786982 0.57836860 0.15673901 0.07796782 0.32836767 0.15745169 0.82794287 0.57813032 0.15724524 0.57811317 0.07878613 0.15786559 0.57799684 0.82873249 0.15765686 0.32787842 0.07900661 0.15769925 0.82774942 0.82921353 0.15752733 0.57860289 0.57842432 0.15716601 0.57913628 0.32823780 0.15732129 0.32817784 0.57865471 0.15683533 0.82877219 0.32772641 0.15760440 0.32738645 0.83006710 0.15706455 0.07799358 0.07863742 0.15784501 0.07836394 0.82810615 0.15798456 0.82838004 0.07837750 0.15799559 0.41264384 0.41019795 0.23556648 0.41168096 0.16086734 0.23697392 0.16038972 0.41039039 0.23549933 0.66178080 0.16126866 0.23710856 0.16141974 0.66114808 0.23574526 0.91096535 0.91175189 0.23720911 0.90940092 0.66234288 0.23549384 0.66111142 0.91187606 0.23701752 0.16125405 0.16094654 0.23697927 0.91079266 0.41137951 0.23670808 0.91137629 0.16133768 0.23721541 0.66231657 0.41111975 0.23661253 0.41133571 0.91206858 0.23679262 0.41188928 0.66320892 0.23515235 0.16154811 0.91203743 0.23693654 0.66144728 0.66183562 0.23670679 0.56202052 0.38150611 0.33496864 0.45973116 0.56693250 0.30273714 0.24609329 0.50835369 0.32948070 0.10390639 0.64266877 0.32896062 0.42365941 0.52668670 0.32683971 0.15091648 0.54744962 0.31768911 0.60186264 0.34272266 0.36650194 0.33824050 0.46994350 0.39578746 0.46858964 0.46983383 0.39112315 position of ions in cartesian coordinates (Angst): 11.00189109 6.36605612 0.01980416 9.61881405 8.76665153 0.01590997 8.23240553 6.36695895 0.01897035 6.84444881 8.76711577 0.02601440 12.38706810 3.96460925 0.02096451 11.00389911 1.56244860 0.03048237 9.61788321 3.96452043 0.02223526 2.68879295 1.56558225 0.02092878 15.15998742 8.76643233 0.03089143 13.77196675 6.36750883 0.01645006 12.38723688 8.76601092 0.02287529 5.45887724 6.36647206 0.01590910 8.23089446 1.56246482 0.02646820 6.84660994 3.96365553 0.02015279 5.45996665 1.56317745 0.02551702 4.07337668 3.96402874 0.01626819 12.38775409 7.16124326 2.31739645 11.00357930 4.75781194 2.31710651 9.61827873 7.16452766 2.31401620 13.77407061 4.76045601 2.30793321 11.00342268 9.56084971 2.32340304 4.07731148 2.36139291 2.31911055 8.23497845 9.56612749 2.31413387 12.39350039 2.35788038 2.32220172 8.23234378 4.76037872 2.31148603 6.84386604 7.16160409 2.31314027 5.45886350 4.75919552 2.30680046 15.16024004 7.15918028 2.31651297 9.61925705 2.35563420 2.32120058 13.77332505 9.56073430 2.32627429 6.84564367 2.35897246 2.32150679 16.54730314 9.55520430 2.33428491 5.46104230 3.15313665 4.57267100 4.06949171 5.55322712 4.55364632 2.68471080 3.15283411 4.57435140 12.38415490 5.55093927 4.56835353 6.84622917 0.75646789 4.58637619 11.00222890 7.95710510 4.58031208 4.07312402 0.75858484 4.58154361 13.77387713 7.96172383 4.57654892 9.62137752 5.55376212 4.56605170 8.24039493 3.15158716 4.57056296 6.84621746 5.55597421 4.55644465 11.00524816 3.14667703 4.57878799 8.23113519 7.96991941 4.56310405 1.30062947 0.75504004 4.58577829 5.45937736 7.95109128 4.58983256 9.61864744 0.75254441 4.59015300 6.84885199 3.93853052 6.84377447 5.45602510 1.54457361 6.88466400 4.05320285 3.94037823 6.84182360 8.23108144 1.54842690 6.88857562 5.45468506 6.34803730 6.84896846 15.15403093 8.75421889 6.89149684 13.75410010 6.35950922 6.84166411 12.38461400 8.75541111 6.88593068 2.68000630 1.54533405 6.88481943 12.37832752 3.94987531 6.87694071 10.99870401 1.54908959 6.89167987 9.62205826 3.94738121 6.87416475 9.61644317 8.75725960 6.87939680 8.24303969 6.36782453 6.83174300 6.84690063 8.75696051 6.88357802 11.00225119 6.35463874 6.87690323 8.34592439 3.66304477 9.73164700 8.23975435 5.44342299 8.79524417 5.54644423 4.88097642 9.57220910 4.71460125 6.17060754 9.55709952 7.61672996 5.05700148 9.49548197 4.70795486 5.25635741 9.22963497 8.57265587 3.29066407 10.64776543 6.35514610 4.51217958 11.49858042 7.79970589 4.51112658 11.36307097 -------------------------------------------------------------------------------------------------------- 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 4613 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226466E+04 (-0.2538472E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14379.412031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847607 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404289.91554410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72843792 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00239977 eigenvalues EBANDS = 2475.68278388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.46611446 eV energy without entropy = 4226.46851423 energy(sigma->0) = 4226.46691438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329343E+04 (-0.3926277E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14379.412031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847607 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404289.91554410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72843792 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00042076 eigenvalues EBANDS = -1853.66193440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.87662482 eV energy without entropy = -102.87620406 energy(sigma->0) = -102.87648456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3228751E+03 (-0.3022863E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14379.412031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847607 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404289.91554410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72843792 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00969370 eigenvalues EBANDS = -2176.54718584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.75176180 eV energy without entropy = -425.76145550 energy(sigma->0) = -425.75499303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8664305E+01 (-0.8550219E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14379.412031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847607 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404289.91554410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72843792 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01038166 eigenvalues EBANDS = -2185.21217924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.41606724 eV energy without entropy = -434.42644890 energy(sigma->0) = -434.41952780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2951786E+00 (-0.2944065E+00) number of electron 674.0000010 magnetization 69.8666018 augmentation part 188.3026684 magnetization 53.6768922 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14379.412031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98217E+01 rms(broyden)= 0.98213E+01 rms(prec ) = 0.98985E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847607 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404289.91554410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72843792 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01045727 eigenvalues EBANDS = -2185.50743348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.71124586 eV energy without entropy = -434.72170314 energy(sigma->0) = -434.71473162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.4733118E+02 (-0.1106032E+02) number of electron 674.0000010 magnetization 67.4439385 augmentation part 199.5214036 magnetization 49.6653144 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.811579 electrons x Angstroem Tr[quadrupol] -14366.751220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019269 eV added-field ion interaction 6.932791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73860E+01 rms(broyden)= 0.73855E+01 rms(prec ) = 0.79754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.56583640 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403460.66400345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.66832885 PAW double counting = 51941.39108333 -50233.21498624 entropy T*S EENTRO = 0.00562158 eigenvalues EBANDS = -2889.59438689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.38006966 eV energy without entropy = -387.38569125 energy(sigma->0) = -387.38194353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.4074720E+03 (-0.4202983E+02) number of electron 674.0000009 magnetization 66.0883093 augmentation part 181.8935381 magnetization 46.4574604 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.436197 electrons x Angstroem Tr[quadrupol] -14383.639206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.211871 eV added-field ion interaction -112.589560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15408E+02 rms(broyden)= 0.15407E+02 rms(prec ) = 0.20513E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5524 0.9766 0.1282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.85088294 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404218.48723306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.66844337 PAW double counting = 55436.02860502 -53757.55351912 entropy T*S EENTRO = -0.00276178 eigenvalues EBANDS = -2378.81890805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -794.85205393 eV energy without entropy = -794.84929215 energy(sigma->0) = -794.85113334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) : 0.3074090E+03 (-0.9563595E+01) number of electron 674.0000010 magnetization 63.0379786 augmentation part 195.3060279 magnetization 51.6680900 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.198788 electrons x Angstroem Tr[quadrupol] -14382.867993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042042 eV added-field ion interaction 31.700776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87931E+01 rms(broyden)= 0.87928E+01 rms(prec ) = 0.98453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6027 1.3261 0.3281 0.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.31104909 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404057.24258315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.98164422 PAW double counting = 57240.72647944 -55584.68993293 entropy T*S EENTRO = 0.00804914 eigenvalues EBANDS = -2355.00015334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -487.44301077 eV energy without entropy = -487.45105991 energy(sigma->0) = -487.44569382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.4974228E+02 (-0.6921887E+01) number of electron 674.0000010 magnetization 60.3838608 augmentation part 199.3707521 magnetization 50.2281549 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.111296 electrons x Angstroem Tr[quadrupol] -14361.900399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036129 eV added-field ion interaction -36.018469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65285E+01 rms(broyden)= 0.65283E+01 rms(prec ) = 0.90796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 1.6880 0.6423 0.3409 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.59771702 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403402.69942920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90523948 PAW double counting = 60112.24231029 -58488.06907364 entropy T*S EENTRO = 0.00317122 eigenvalues EBANDS = -2865.14309771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -437.70072579 eV energy without entropy = -437.70389701 energy(sigma->0) = -437.70178286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.6964958E+02 (-0.3233841E+01) number of electron 674.0000010 magnetization 58.2302837 augmentation part 200.1366328 magnetization 41.6001653 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.038168 electrons x Angstroem Tr[quadrupol] -14389.642591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031531 eV added-field ion interaction -33.648324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21691E+01 rms(broyden)= 0.21687E+01 rms(prec ) = 0.22801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 1.9468 0.5910 0.5910 0.3256 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.97245970 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -404040.68312413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27585073 PAW double counting = 60643.62021401 -59016.49076044 entropy T*S EENTRO = -0.01242915 eigenvalues EBANDS = -2167.19579630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.05114882 eV energy without entropy = -368.03871967 energy(sigma->0) = -368.04700577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) :-0.4475145E+01 (-0.1453291E+01) number of electron 674.0000010 magnetization 56.9523765 augmentation part 201.2744952 magnetization 41.7380028 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.338464 electrons x Angstroem Tr[quadrupol] -14384.093691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003351 eV added-field ion interaction -10.970052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23465E+01 rms(broyden)= 0.23461E+01 rms(prec ) = 0.24773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 2.0726 0.5465 0.5465 0.1177 0.4848 0.3059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.67891165 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403883.92060701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.40900548 PAW double counting = 61395.41574586 -59775.39052497 entropy T*S EENTRO = 0.00118853 eigenvalues EBANDS = -2341.18245061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.52629430 eV energy without entropy = -372.52748284 energy(sigma->0) = -372.52669048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.1420161E+01 (-0.3992017E+00) number of electron 674.0000010 magnetization 54.8996067 augmentation part 201.2710740 magnetization 37.4919781 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.194382 electrons x Angstroem Tr[quadrupol] -14384.607374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001105 eV added-field ion interaction 7.460071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17189E+01 rms(broyden)= 0.17188E+01 rms(prec ) = 0.21215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6943 2.1799 0.6616 0.6616 0.6435 0.1176 0.2979 0.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11128061 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403890.22068853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30565575 PAW double counting = 61656.08857992 -60037.55012716 entropy T*S EENTRO = 0.00427854 eigenvalues EBANDS = -2351.30754912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.10613326 eV energy without entropy = -371.11041180 energy(sigma->0) = -371.10755944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.5076427E+01 (-0.2820849E+00) number of electron 674.0000010 magnetization 53.3244284 augmentation part 200.9066031 magnetization 37.7786549 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.329592 electrons x Angstroem Tr[quadrupol] -14380.842513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003178 eV added-field ion interaction 9.699125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15353E+01 rms(broyden)= 0.15352E+01 rms(prec ) = 0.16607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6859 2.0889 0.8038 0.8038 0.5507 0.5507 0.1176 0.2859 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.34826174 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403849.83714205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.47704296 PAW double counting = 61956.67104839 -60340.06313666 entropy T*S EENTRO = -0.00779814 eigenvalues EBANDS = -2393.23327315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.18256016 eV energy without entropy = -376.17476202 energy(sigma->0) = -376.17996078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) :-0.2911224E+01 (-0.1672262E+00) number of electron 674.0000010 magnetization 52.2944780 augmentation part 200.6945271 magnetization 36.1845169 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.220154 electrons x Angstroem Tr[quadrupol] -14379.136950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction 4.508054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13716E+01 rms(broyden)= 0.13716E+01 rms(prec ) = 0.16027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 1.9495 0.9682 0.9682 0.5500 0.5500 0.1176 0.2749 0.2749 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.15895047 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403830.91054778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.81599416 PAW double counting = 61853.47758919 -60234.57852602 entropy T*S EENTRO = -0.00324173 eigenvalues EBANDS = -2410.51643941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.09378436 eV energy without entropy = -379.09054263 energy(sigma->0) = -379.09270378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.2403804E+01 (-0.9794927E-01) number of electron 674.0000010 magnetization 49.8363640 augmentation part 200.5454083 magnetization 33.6845793 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.094333 electrons x Angstroem Tr[quadrupol] -14379.612649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 4.464694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11461E+01 rms(broyden)= 0.11461E+01 rms(prec ) = 0.13727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6823 1.7230 1.2983 1.2983 0.5123 0.5123 0.4904 0.1176 0.3296 0.3296 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11674854 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403844.65022863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31965639 PAW double counting = 61681.92331992 -60060.42452489 entropy T*S EENTRO = -0.00251243 eigenvalues EBANDS = -2400.24248382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.49758817 eV energy without entropy = -381.49507574 energy(sigma->0) = -381.49675069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.6435188E+01 (-0.2308647E+00) number of electron 674.0000010 magnetization 47.6570731 augmentation part 200.2526554 magnetization 32.5483844 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.223405 electrons x Angstroem Tr[quadrupol] -14379.932491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001460 eV added-field ion interaction 5.907729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10441E+01 rms(broyden)= 0.10440E+01 rms(prec ) = 0.11507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7107 1.8786 1.8786 0.9978 0.5715 0.5715 0.6711 0.1176 0.3071 0.3071 0.3084 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55858313 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403867.76767758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.04772797 PAW double counting = 61647.26099679 -60024.65232412 entropy T*S EENTRO = 0.00188858 eigenvalues EBANDS = -2381.84440800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.93277648 eV energy without entropy = -387.93466506 energy(sigma->0) = -387.93340600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) :-0.3385210E+01 (-0.9328363E-01) number of electron 674.0000010 magnetization 46.3310958 augmentation part 200.1998781 magnetization 31.5995509 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.295480 electrons x Angstroem Tr[quadrupol] -14380.183686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002554 eV added-field ion interaction 14.866449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71529E+00 rms(broyden)= 0.71527E+00 rms(prec ) = 0.76538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 1.9621 1.9621 0.8345 0.8345 0.6070 0.6070 0.1176 0.4266 0.3087 0.3023 0.3023 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.51620971 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403868.30244009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.28355922 PAW double counting = 61669.23998471 -60046.95156466 entropy T*S EENTRO = 0.00151832 eigenvalues EBANDS = -2390.56769062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.31798665 eV energy without entropy = -391.31950497 energy(sigma->0) = -391.31849276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.2136255E+01 (-0.2443953E-01) number of electron 674.0000010 magnetization 43.9863762 augmentation part 200.2491416 magnetization 29.6326157 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.296852 electrons x Angstroem Tr[quadrupol] -14379.964402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002578 eV added-field ion interaction 17.592592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66846E+00 rms(broyden)= 0.66846E+00 rms(prec ) = 0.71535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7316 2.0717 2.0717 0.8674 0.8674 0.6016 0.6016 0.6121 0.6121 0.1176 0.3155 0.3155 0.2510 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.24232865 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403858.59076481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.55455866 PAW double counting = 61639.85182135 -60017.62831358 entropy T*S EENTRO = -0.00366044 eigenvalues EBANDS = -2403.34264855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.45424197 eV energy without entropy = -393.45058153 energy(sigma->0) = -393.45302182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.2802965E+01 (-0.5458471E-01) number of electron 674.0000010 magnetization 40.0481619 augmentation part 200.3117080 magnetization 26.5850847 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.295513 electrons x Angstroem Tr[quadrupol] -14379.783224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002555 eV added-field ion interaction 18.394913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66010E+00 rms(broyden)= 0.66010E+00 rms(prec ) = 0.70456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7791 2.6489 1.9012 1.1946 1.1946 0.5791 0.5791 0.6585 0.6585 0.1176 0.3153 0.3153 0.2822 0.2580 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.04467326 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403851.28618234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.56868984 PAW double counting = 61594.37135433 -59972.08294024 entropy T*S EENTRO = -0.01303528 eigenvalues EBANDS = -2412.32220323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.25720690 eV energy without entropy = -396.24417162 energy(sigma->0) = -396.25286181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12429 total energy-change (2. order) :-0.3868769E+01 (-0.1304268E+00) number of electron 674.0000010 magnetization 37.4426548 augmentation part 200.3336292 magnetization 25.4755063 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.300296 electrons x Angstroem Tr[quadrupol] -14379.988058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002638 eV added-field ion interaction 17.796654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61517E+00 rms(broyden)= 0.61516E+00 rms(prec ) = 0.64008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7861 2.9372 1.9156 1.3455 1.3455 0.5833 0.5833 0.6558 0.6558 0.1176 0.3284 0.3135 0.3135 0.2719 0.2044 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.44633076 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403855.64471771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.93326357 PAW double counting = 61526.34794087 -59903.68534636 entropy T*S EENTRO = -0.01516121 eigenvalues EBANDS = -2408.97072231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.12597563 eV energy without entropy = -400.11081442 energy(sigma->0) = -400.12092190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.2504169E+01 (-0.5418624E-01) number of electron 674.0000010 magnetization 32.7708035 augmentation part 200.2693770 magnetization 21.6670447 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.279665 electrons x Angstroem Tr[quadrupol] -14380.369756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002288 eV added-field ion interaction 15.739582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48988E+00 rms(broyden)= 0.48988E+00 rms(prec ) = 0.49514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8505 3.5423 2.1805 1.5483 1.5483 0.5935 0.5935 0.6810 0.6810 0.4923 0.1176 0.3457 0.3132 0.3132 0.2529 0.2059 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.38960848 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403865.79847334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.05202860 PAW double counting = 61477.04541187 -59853.94024664 entropy T*S EENTRO = -0.01605574 eigenvalues EBANDS = -2397.82485426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.63014428 eV energy without entropy = -402.61408854 energy(sigma->0) = -402.62479237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12670 total energy-change (2. order) :-0.4423720E+01 (-0.1288654E+00) number of electron 674.0000010 magnetization 27.4498310 augmentation part 200.0868484 magnetization 17.9651079 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.178901 electrons x Angstroem Tr[quadrupol] -14381.384704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000936 eV added-field ion interaction 9.001034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42526E+00 rms(broyden)= 0.42525E+00 rms(prec ) = 0.43225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 4.9474 2.2561 1.6103 1.6103 0.7378 0.7378 0.5909 0.5909 0.5483 0.5483 0.1176 0.3124 0.3124 0.3031 0.2586 0.2048 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.65241280 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403889.44470047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54261022 PAW double counting = 61368.11520113 -59744.06135189 entropy T*S EENTRO = -0.01348711 eigenvalues EBANDS = -2369.30698558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.05386415 eV energy without entropy = -407.04037704 energy(sigma->0) = -407.04936845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13103 total energy-change (2. order) :-0.3427104E+01 (-0.1391457E+00) number of electron 674.0000010 magnetization 23.4054893 augmentation part 199.9668421 magnetization 16.0680488 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.023345 electrons x Angstroem Tr[quadrupol] -14382.644397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.035247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47798E+00 rms(broyden)= 0.47797E+00 rms(prec ) = 0.49697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 5.6632 2.2786 1.6540 1.6540 0.8132 0.8132 0.5874 0.5874 0.5931 0.5931 0.1176 0.3105 0.3105 0.3115 0.2608 0.2291 0.2063 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68754527 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403909.29335004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78868968 PAW double counting = 61266.60888665 -59642.13346191 entropy T*S EENTRO = -0.02525023 eigenvalues EBANDS = -2342.57646395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48096778 eV energy without entropy = -410.45571754 energy(sigma->0) = -410.47255103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12144 total energy-change (2. order) :-0.1452518E+01 (-0.6638109E-01) number of electron 674.0000010 magnetization 22.0050868 augmentation part 199.9491363 magnetization 16.5940011 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.134197 electrons x Angstroem Tr[quadrupol] -14384.032603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction -4.749898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53285E+00 rms(broyden)= 0.53283E+00 rms(prec ) = 0.55226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 5.6517 2.2763 1.6522 1.6522 0.8120 0.8120 0.5875 0.5875 0.5934 0.5934 0.1176 0.3105 0.3105 0.3119 0.2607 0.2305 0.2061 0.1960 0.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90189008 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403923.67797511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55277316 PAW double counting = 61210.18301652 -59585.88323899 entropy T*S EENTRO = -0.02984785 eigenvalues EBANDS = -2322.44254083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93348625 eV energy without entropy = -411.90363841 energy(sigma->0) = -411.92353697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10579 total energy-change (2. order) :-0.3989755E+00 (-0.7737062E-02) number of electron 674.0000010 magnetization 22.3388095 augmentation part 199.9345695 magnetization 17.6226190 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.193662 electrons x Angstroem Tr[quadrupol] -14384.708694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction -5.699012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51494E+00 rms(broyden)= 0.51494E+00 rms(prec ) = 0.52639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 5.5607 2.2490 1.6333 1.6333 0.8147 0.8147 0.4413 0.5877 0.5877 0.6010 0.6010 0.1176 0.3103 0.3103 0.3144 0.2652 0.2471 0.2064 0.1975 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.95220504 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403930.90834043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18283878 PAW double counting = 61190.51916737 -59566.23881766 entropy T*S EENTRO = -0.02755748 eigenvalues EBANDS = -2314.27439417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.33246180 eV energy without entropy = -412.30490432 energy(sigma->0) = -412.32327597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) : 0.3385910E-02 (-0.1010860E-02) number of electron 674.0000010 magnetization 23.6893618 augmentation part 199.9407902 magnetization 18.7950116 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.179590 electrons x Angstroem Tr[quadrupol] -14384.521863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000944 eV added-field ion interaction -5.820751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51160E+00 rms(broyden)= 0.51160E+00 rms(prec ) = 0.52373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 5.5166 2.2484 1.6276 1.6276 0.8176 0.8233 0.8233 0.5872 0.5872 0.5998 0.5998 0.1176 0.3089 0.3089 0.3109 0.2648 0.2174 0.2174 0.2004 0.2032 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83062051 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403929.12887137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17977922 PAW double counting = 61195.71056141 -59571.44237954 entropy T*S EENTRO = -0.02869536 eigenvalues EBANDS = -2315.91252751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.32907589 eV energy without entropy = -412.30038053 energy(sigma->0) = -412.31951077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) : 0.2276984E+00 (-0.2551648E-02) number of electron 674.0000010 magnetization 28.3309002 augmentation part 199.9551632 magnetization 22.6257144 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.134299 electrons x Angstroem Tr[quadrupol] -14384.053085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -4.352788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48300E+00 rms(broyden)= 0.48300E+00 rms(prec ) = 0.49184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0149 5.7886 3.4791 2.3268 1.6284 1.6284 0.9331 0.9331 0.5875 0.5875 0.6525 0.6525 0.4944 0.4944 0.1176 0.3131 0.3131 0.3124 0.2595 0.2509 0.2052 0.1958 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29899896 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403923.91634445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41036154 PAW double counting = 61208.50956898 -59584.19598099 entropy T*S EENTRO = -0.03141113 eigenvalues EBANDS = -2322.63900713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10137746 eV energy without entropy = -412.06996633 energy(sigma->0) = -412.09090708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14355 total energy-change (2. order) : 0.4859112E+00 (-0.1895375E-01) number of electron 674.0000010 magnetization 32.5078393 augmentation part 199.9342363 magnetization 24.1741731 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.023055 electrons x Angstroem Tr[quadrupol] -14382.931468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.678444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48669E+00 rms(broyden)= 0.48668E+00 rms(prec ) = 0.49718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 6.1316 5.7390 2.3505 1.6298 1.6298 0.9827 0.9827 0.5885 0.5885 0.6571 0.6571 0.5508 0.5508 0.1176 0.3133 0.3133 0.3167 0.2920 0.2529 0.2529 0.2051 0.1957 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97385532 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403913.99831491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25274231 PAW double counting = 61213.36099919 -59588.59450755 entropy T*S EENTRO = -0.01618119 eigenvalues EBANDS = -2337.05649619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61546627 eV energy without entropy = -411.59928509 energy(sigma->0) = -411.61007255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14259 total energy-change (2. order) : 0.4978845E+00 (-0.1512780E-01) number of electron 674.0000010 magnetization 33.5570036 augmentation part 199.9281261 magnetization 23.8218061 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.037117 electrons x Angstroem Tr[quadrupol] -14381.948606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 0.981530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62189E+00 rms(broyden)= 0.62188E+00 rms(prec ) = 0.63236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 6.1704 5.5015 2.3496 1.6336 1.6336 0.9835 0.9835 0.5884 0.5884 0.6581 0.6581 0.5465 0.5465 0.1176 0.3133 0.3133 0.3164 0.2913 0.2527 0.2527 0.2051 0.1957 0.1748 0.0411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63380460 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403901.53164789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16278367 PAW double counting = 61232.05616073 -59607.29936970 entropy T*S EENTRO = -0.00843884 eigenvalues EBANDS = -2351.59331105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11758173 eV energy without entropy = -411.10914289 energy(sigma->0) = -411.11476878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) : 0.1077562E+00 (-0.7416296E-03) number of electron 674.0000010 magnetization 19.5605510 augmentation part 199.9327410 magnetization 9.6017955 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.058499 electrons x Angstroem Tr[quadrupol] -14381.630945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 1.546958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65471E+00 rms(broyden)= 0.65471E+00 rms(prec ) = 0.66285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 8.8870 2.3232 1.9729 1.9729 1.7574 1.7574 0.9802 0.9802 0.5881 0.5881 0.6749 0.6749 0.5986 0.4914 0.1176 0.3484 0.3139 0.3139 0.3109 0.2578 0.2505 0.2051 0.1959 0.1990 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19917214 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403897.50694604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.34471417 PAW double counting = 61239.98049577 -59615.23503120 entropy T*S EENTRO = -0.00635431 eigenvalues EBANDS = -2356.24831280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00982551 eV energy without entropy = -411.00347120 energy(sigma->0) = -411.00770741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17101 total energy-change (2. order) :-0.1665392E+01 (-0.8154914E-01) number of electron 674.0000010 magnetization 10.2429512 augmentation part 199.8794296 magnetization 5.8715651 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.320427 electrons x Angstroem Tr[quadrupol] -14386.476945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003004 eV added-field ion interaction -3.693229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61585E+00 rms(broyden)= 0.61580E+00 rms(prec ) = 0.62255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 13.1569 2.4559 2.4559 2.2714 1.8432 1.8432 0.9988 0.9988 0.7038 0.7038 0.5875 0.5875 0.6050 0.6050 0.1176 0.3824 0.3131 0.3131 0.3195 0.3195 0.2564 0.2512 0.2052 0.1749 0.1957 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95608223 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403950.91733228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02159200 PAW double counting = 61124.36262870 -59499.70754597 entropy T*S EENTRO = -0.02692337 eigenvalues EBANDS = -2296.82615563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67521757 eV energy without entropy = -412.64829420 energy(sigma->0) = -412.66624311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16005 total energy-change (2. order) :-0.1151342E+01 (-0.3413558E-01) number of electron 674.0000010 magnetization 3.1878798 augmentation part 199.8620799 magnetization 1.8394539 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.525281 electrons x Angstroem Tr[quadrupol] -14389.171570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008072 eV added-field ion interaction -4.487132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49041E+00 rms(broyden)= 0.49039E+00 rms(prec ) = 0.50005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 16.2101 2.5130 2.5130 2.2400 1.8455 1.8455 0.9773 0.9773 0.7359 0.7359 0.5871 0.5871 0.6102 0.6102 0.1176 0.3759 0.3759 0.3123 0.3123 0.3188 0.2593 0.2593 0.2472 0.2051 0.1954 0.1746 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15711112 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403973.49957878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77155545 PAW double counting = 61084.78231868 -59460.55537470 entropy T*S EENTRO = 0.01538731 eigenvalues EBANDS = -2272.96041516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82655933 eV energy without entropy = -413.84194663 energy(sigma->0) = -413.83168843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14967 total energy-change (2. order) :-0.5298428E+00 (-0.1551021E-01) number of electron 674.0000010 magnetization 2.8897419 augmentation part 199.9132786 magnetization 2.3752501 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.597656 electrons x Angstroem Tr[quadrupol] -14389.667855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010450 eV added-field ion interaction -28.286645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30592E+00 rms(broyden)= 0.30591E+00 rms(prec ) = 0.31535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 16.3329 2.5083 2.5083 2.2089 1.8491 1.8491 0.9395 0.9395 0.7527 0.7527 0.5867 0.5867 0.6045 0.6045 0.1176 0.3693 0.3693 0.3117 0.3117 0.3189 0.2864 0.2864 0.2559 0.2514 0.2052 0.1957 0.1749 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.35522046 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403983.53932786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15020386 PAW double counting = 61062.76848265 -59438.89852678 entropy T*S EENTRO = 0.00222417 eigenvalues EBANDS = -2238.65711538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35640213 eV energy without entropy = -414.35862629 energy(sigma->0) = -414.35714351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.1105043E-01 (-0.8874318E-03) number of electron 674.0000010 magnetization 4.1461436 augmentation part 199.9404884 magnetization 3.7639803 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.576747 electrons x Angstroem Tr[quadrupol] -14389.021544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009731 eV added-field ion interaction -37.621793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27546E+00 rms(broyden)= 0.27545E+00 rms(prec ) = 0.28539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 16.4909 2.6330 2.6330 2.0598 1.9188 1.9188 0.9046 0.9046 0.8718 0.8718 0.5881 0.5881 0.6457 0.6457 0.6373 0.5723 0.1176 0.4028 0.3129 0.3129 0.3200 0.3172 0.2576 0.2508 0.2232 0.2051 0.1956 0.1748 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.02079062 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403977.70733180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11536197 PAW double counting = 61079.11044548 -59455.45867321 entropy T*S EENTRO = 0.00116528 eigenvalues EBANDS = -2234.91164765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36745255 eV energy without entropy = -414.36861783 energy(sigma->0) = -414.36784098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11876 total energy-change (2. order) :-0.2113160E+00 (-0.2496551E-02) number of electron 674.0000010 magnetization 3.8845329 augmentation part 199.9791526 magnetization 3.2993202 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.547785 electrons x Angstroem Tr[quadrupol] -14388.112931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008778 eV added-field ion interaction -40.635695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25919E+00 rms(broyden)= 0.25919E+00 rms(prec ) = 0.27610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 19.3724 2.7580 2.7580 2.1770 2.1770 1.5936 1.1052 1.1052 1.0534 1.0534 0.5876 0.5876 0.6813 0.6813 0.5808 0.5808 0.1176 0.3676 0.3676 0.3126 0.3126 0.3165 0.2735 0.2572 0.2490 0.2051 0.1955 0.1888 0.1747 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.00784086 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403961.06885312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85398191 PAW double counting = 61129.56090877 -59506.41763277 entropy T*S EENTRO = 0.00326980 eigenvalues EBANDS = -2247.98072074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57876853 eV energy without entropy = -414.58203833 energy(sigma->0) = -414.57985847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12475 total energy-change (2. order) :-0.2428564E+00 (-0.3245324E-02) number of electron 674.0000010 magnetization 2.5404126 augmentation part 200.0394404 magnetization 2.0136028 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.526960 electrons x Angstroem Tr[quadrupol] -14387.547291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008124 eV added-field ion interaction -40.663065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19576E+00 rms(broyden)= 0.19576E+00 rms(prec ) = 0.21896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4499 21.4666 2.6206 2.6206 2.2889 2.2889 1.5235 1.1580 1.1580 1.1013 1.1013 0.5876 0.5876 0.6758 0.6758 0.5352 0.5352 0.5399 0.1176 0.3953 0.3130 0.3130 0.3182 0.3182 0.2668 0.2586 0.2487 0.2051 0.1956 0.1884 0.1748 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.98112634 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403937.44032333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43060264 PAW double counting = 61190.33443255 -59568.01762738 entropy T*S EENTRO = 0.00237539 eigenvalues EBANDS = -2270.57464789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82162494 eV energy without entropy = -414.82400032 energy(sigma->0) = -414.82241673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.8815452E-01 (-0.1346246E-02) number of electron 674.0000010 magnetization 1.6324258 augmentation part 200.0603879 magnetization 1.3706915 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.517291 electrons x Angstroem Tr[quadrupol] -14387.679283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007828 eV added-field ion interaction -39.916958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14957E+00 rms(broyden)= 0.14957E+00 rms(prec ) = 0.16110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 23.1729 2.5084 2.5084 2.3833 2.3833 1.4400 1.2745 1.2745 1.1980 1.1980 0.7348 0.7348 0.5874 0.5874 0.6158 0.6158 0.6149 0.1176 0.3711 0.3711 0.3123 0.3123 0.3244 0.3007 0.2568 0.2526 0.2454 0.2051 0.1956 0.1883 0.1748 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.72752856 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403930.82097729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23732649 PAW double counting = 61184.79403281 -59562.61860770 entropy T*S EENTRO = 0.00022507 eigenvalues EBANDS = -2277.69174414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90977946 eV energy without entropy = -414.91000453 energy(sigma->0) = -414.90985448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.2258532E+00 (-0.1430957E-02) number of electron 674.0000010 magnetization 1.4786337 augmentation part 200.1073599 magnetization 1.4056655 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.467622 electrons x Angstroem Tr[quadrupol] -14387.315802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006397 eV added-field ion interaction -34.689015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11260E+00 rms(broyden)= 0.11260E+00 rms(prec ) = 0.12610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 23.3332 2.4668 2.4668 2.4501 2.4501 1.5326 1.3849 1.3849 1.1011 1.1011 0.7951 0.7951 0.5874 0.5874 0.6331 0.6331 0.5565 0.4452 0.4452 0.1176 0.3524 0.3127 0.3127 0.3165 0.2894 0.2573 0.2507 0.2442 0.2051 0.1956 0.1883 0.1748 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.95690297 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403908.02782558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83788290 PAW double counting = 61188.31308065 -59566.42785220 entropy T*S EENTRO = -0.00130858 eigenvalues EBANDS = -2305.24894956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13563265 eV energy without entropy = -415.13432406 energy(sigma->0) = -415.13519645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) :-0.1311714E+00 (-0.6988308E-03) number of electron 674.0000010 magnetization 1.5790054 augmentation part 200.1243236 magnetization 1.5326595 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.437448 electrons x Angstroem Tr[quadrupol] -14386.891341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005598 eV added-field ion interaction -31.145494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84724E-01 rms(broyden)= 0.84722E-01 rms(prec ) = 0.91034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 23.2972 2.4303 2.4303 2.5410 2.5410 1.7725 1.4453 1.4453 0.9791 0.9791 0.8963 0.8963 0.5875 0.5875 0.6733 0.6733 0.5734 0.5734 0.1176 0.3794 0.3794 0.3125 0.3125 0.3209 0.2966 0.2588 0.2556 0.2487 0.2305 0.2051 0.1956 0.1883 0.1748 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.50122253 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403891.92820692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62798471 PAW double counting = 61195.91573137 -59574.15647707 entropy T*S EENTRO = -0.00171414 eigenvalues EBANDS = -2324.68778123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26680400 eV energy without entropy = -415.26508986 energy(sigma->0) = -415.26623262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) :-0.1288598E+00 (-0.6942345E-03) number of electron 674.0000010 magnetization 1.7846451 augmentation part 200.1364075 magnetization 1.7083174 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.399129 electrons x Angstroem Tr[quadrupol] -14386.283754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004660 eV added-field ion interaction -27.226406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76276E-01 rms(broyden)= 0.76274E-01 rms(prec ) = 0.81480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 23.3196 2.6708 2.6708 2.4050 2.4050 2.1616 1.4589 1.4589 1.0132 1.0132 0.9040 0.9040 0.7080 0.7080 0.5876 0.5876 0.5917 0.5917 0.1176 0.3916 0.3916 0.3507 0.3127 0.3127 0.3136 0.2950 0.2567 0.2518 0.2446 0.2051 0.1956 0.1883 0.1748 0.1684 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.42124828 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403872.26638976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43378100 PAW double counting = 61201.49675388 -59579.77327400 entropy T*S EENTRO = -0.00221148 eigenvalues EBANDS = -2348.16800852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39566385 eV energy without entropy = -415.39345237 energy(sigma->0) = -415.39492669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11922 total energy-change (2. order) :-0.1053948E+00 (-0.1240137E-02) number of electron 674.0000010 magnetization 1.5947218 augmentation part 200.1484341 magnetization 1.4512713 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.338619 electrons x Angstroem Tr[quadrupol] -14385.341815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003354 eV added-field ion interaction -21.078119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62417E-01 rms(broyden)= 0.62414E-01 rms(prec ) = 0.64752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 23.4554 2.7831 2.7831 2.6384 2.4101 2.4101 1.4669 1.4669 1.0364 1.0364 0.9007 0.9007 0.7404 0.7404 0.5875 0.5875 0.5855 0.5855 0.5784 0.1176 0.3916 0.3916 0.3127 0.3127 0.3245 0.3191 0.2861 0.2571 0.2506 0.2420 0.2051 0.1956 0.1883 0.1748 0.1679 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.57084085 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403842.43004057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24515347 PAW double counting = 61202.30838040 -59580.52567175 entropy T*S EENTRO = -0.00189408 eigenvalues EBANDS = -2384.13026370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50105863 eV energy without entropy = -415.49916455 energy(sigma->0) = -415.50042727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12020 total energy-change (2. order) :-0.8688483E-01 (-0.1254151E-02) number of electron 674.0000010 magnetization 1.2663639 augmentation part 200.1673037 magnetization 1.1209159 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.273194 electrons x Angstroem Tr[quadrupol] -14384.332727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002183 eV added-field ion interaction -16.190498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58833E-01 rms(broyden)= 0.58830E-01 rms(prec ) = 0.65162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 23.3786 2.9952 2.9440 2.9440 2.4071 2.4071 1.4954 1.4954 1.1620 1.0340 1.0340 0.8113 0.8113 0.5875 0.5875 0.6515 0.6515 0.6197 0.6197 0.5180 0.1176 0.3702 0.3702 0.3125 0.3125 0.3237 0.3015 0.2784 0.2568 0.2509 0.2419 0.2051 0.1956 0.1883 0.1748 0.1686 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.45963352 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403811.46262306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06263269 PAW double counting = 61200.61821908 -59578.79337444 entropy T*S EENTRO = -0.00160969 eigenvalues EBANDS = -2419.93325832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58794346 eV energy without entropy = -415.58633377 energy(sigma->0) = -415.58740690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12696 total energy-change (2. order) :-0.1073171E+00 (-0.1799252E-02) number of electron 674.0000010 magnetization 1.2362502 augmentation part 200.1972236 magnetization 1.1020908 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.197607 electrons x Angstroem Tr[quadrupol] -14383.008269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001142 eV added-field ion interaction -10.531748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47563E-01 rms(broyden)= 0.47558E-01 rms(prec ) = 0.49663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 22.9940 5.3468 2.6306 2.6306 2.3941 2.3941 1.7094 1.4146 1.4146 1.0334 1.0334 0.8879 0.8879 0.5875 0.5875 0.7093 0.7093 0.6445 0.5983 0.5983 0.1176 0.3948 0.3948 0.3569 0.3129 0.3129 0.3146 0.2972 0.2690 0.2573 0.2508 0.2414 0.2051 0.1956 0.1883 0.1748 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.11942449 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403773.22901263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82908925 PAW double counting = 61212.20462690 -59590.48843720 entropy T*S EENTRO = -0.00195806 eigenvalues EBANDS = -2463.59143011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69526061 eV energy without entropy = -415.69330255 energy(sigma->0) = -415.69460792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12276 total energy-change (2. order) :-0.8958955E-01 (-0.1371656E-02) number of electron 674.0000010 magnetization 1.1464937 augmentation part 200.2152135 magnetization 0.9688238 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.135997 electrons x Angstroem Tr[quadrupol] -14381.684665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -6.842411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59887E-01 rms(broyden)= 0.59885E-01 rms(prec ) = 0.64300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 22.9360 6.6599 2.4044 2.4044 2.5689 2.5689 1.9688 1.4102 1.4102 1.0217 1.0217 0.9014 0.9014 0.7323 0.7323 0.5875 0.5875 0.6322 0.6083 0.6083 0.4171 0.4171 0.1176 0.3674 0.3127 0.3127 0.3201 0.3201 0.2954 0.2662 0.2571 0.2506 0.2413 0.2051 0.1956 0.1883 0.1748 0.1687 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80936299 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403740.84770621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66787077 PAW double counting = 61226.40995441 -59604.75047108 entropy T*S EENTRO = -0.00143121 eigenvalues EBANDS = -2499.53486659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78485016 eV energy without entropy = -415.78341895 energy(sigma->0) = -415.78437309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) :-0.5400173E-01 (-0.4761328E-03) number of electron 674.0000010 magnetization 0.6001255 augmentation part 200.2181072 magnetization 0.4128451 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.112227 electrons x Angstroem Tr[quadrupol] -14381.076976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -4.641923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51318E-01 rms(broyden)= 0.51318E-01 rms(prec ) = 0.54024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 23.3677 7.7143 2.4306 2.4306 2.5047 2.5047 2.3121 1.4570 1.4570 1.0195 1.0195 0.9633 0.9633 0.7626 0.7626 0.5875 0.5875 0.6750 0.6750 0.5861 0.5861 0.1176 0.4123 0.3897 0.3690 0.3128 0.3128 0.3150 0.3048 0.2809 0.2583 0.2563 0.2507 0.2412 0.2051 0.1956 0.1883 0.1748 0.1687 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.01002309 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403726.74906605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59681457 PAW double counting = 61231.59846577 -59609.92726994 entropy T*S EENTRO = -0.00113320 eigenvalues EBANDS = -2515.82912288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83885188 eV energy without entropy = -415.83771869 energy(sigma->0) = -415.83847415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11146 total energy-change (2. order) :-0.8546637E-01 (-0.3600692E-03) number of electron 674.0000010 magnetization 0.1203425 augmentation part 200.2152184 magnetization 0.0266293 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.115368 electrons x Angstroem Tr[quadrupol] -14380.899091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -4.427641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30943E-01 rms(broyden)= 0.30942E-01 rms(prec ) = 0.32820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 23.6308 8.0889 2.4331 2.4331 2.5440 2.5440 2.5152 1.4663 1.4663 1.1085 1.1085 1.0128 1.0128 0.7515 0.7515 0.7107 0.7107 0.5875 0.5875 0.5886 0.5886 0.1176 0.4133 0.4015 0.4015 0.3491 0.3127 0.3127 0.3200 0.2975 0.2754 0.2569 0.2517 0.2495 0.2411 0.2051 0.1956 0.1883 0.1748 0.1687 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.22428474 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403723.48229105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51642893 PAW double counting = 61230.73552072 -59609.05249338 entropy T*S EENTRO = -0.00150976 eigenvalues EBANDS = -2519.32669521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92431826 eV energy without entropy = -415.92280849 energy(sigma->0) = -415.92381500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.2923849E-01 (-0.2034998E-03) number of electron 674.0000010 magnetization 0.0462443 augmentation part 200.2103209 magnetization 0.0456840 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.129304 electrons x Angstroem Tr[quadrupol] -14380.881790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction -4.962479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21860E-01 rms(broyden)= 0.21859E-01 rms(prec ) = 0.23814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5080 23.6363 8.3457 2.6976 2.6976 2.4300 2.4300 2.3800 1.4681 1.4681 1.3049 1.3049 1.0088 1.0088 0.7996 0.7996 0.5875 0.5875 0.7093 0.7093 0.5556 0.5556 0.5175 0.5175 0.1176 0.3780 0.3780 0.3127 0.3127 0.3365 0.3125 0.2996 0.2728 0.2573 0.2508 0.2468 0.2412 0.2051 0.1956 0.1883 0.1748 0.1687 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68934689 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403724.69646343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49883875 PAW double counting = 61229.01836983 -59607.33341554 entropy T*S EENTRO = -0.00169557 eigenvalues EBANDS = -2517.59097444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95355675 eV energy without entropy = -415.95186118 energy(sigma->0) = -415.95299156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.2128566E-01 (-0.9081190E-04) number of electron 674.0000010 magnetization -0.0086550 augmentation part 200.2038511 magnetization 0.0089763 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.142160 electrons x Angstroem Tr[quadrupol] -14380.900972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction -5.455893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15649E-01 rms(broyden)= 0.15649E-01 rms(prec ) = 0.17489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 23.7291 9.2234 2.8713 2.8713 2.4292 2.4292 2.0686 1.7830 1.4716 1.4716 1.2775 1.0129 1.0129 0.8907 0.8907 0.7197 0.7197 0.5875 0.5875 0.5972 0.5972 0.5807 0.5807 0.1176 0.3975 0.3975 0.3771 0.3127 0.3127 0.3185 0.3185 0.2969 0.2719 0.2571 0.2508 0.2462 0.2410 0.2051 0.1956 0.1883 0.1748 0.1687 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19583089 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403727.09669767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49306663 PAW double counting = 61226.56634547 -59604.85246618 entropy T*S EENTRO = -0.00166126 eigenvalues EBANDS = -2514.74169704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97484241 eV energy without entropy = -415.97318115 energy(sigma->0) = -415.97428866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.4120307E-01 (-0.9748116E-04) number of electron 674.0000010 magnetization -0.0608935 augmentation part 200.1965824 magnetization -0.0348569 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.153344 electrons x Angstroem Tr[quadrupol] -14380.867267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction -5.885109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11696E-01 rms(broyden)= 0.11695E-01 rms(prec ) = 0.12941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 23.8730 10.1559 3.0463 3.0463 2.4257 2.4257 2.0323 2.0323 1.4443 1.4443 1.3685 1.0088 1.0088 0.9972 0.9972 0.7203 0.7203 0.5875 0.5875 0.6313 0.6313 0.5556 0.5556 0.4998 0.1176 0.3845 0.3845 0.3524 0.3127 0.3127 0.3157 0.3130 0.2954 0.2716 0.2572 0.2507 0.2461 0.2410 0.2051 0.1956 0.1883 0.1748 0.1687 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.76651820 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403728.44666484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46510843 PAW double counting = 61225.04123789 -59603.30354066 entropy T*S EENTRO = -0.00168960 eigenvalues EBANDS = -2512.99945165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01604548 eV energy without entropy = -416.01435588 energy(sigma->0) = -416.01548228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.5649750E-01 (-0.6272059E-04) number of electron 674.0000010 magnetization -0.1043018 augmentation part 200.1925028 magnetization -0.0736022 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.162971 electrons x Angstroem Tr[quadrupol] -14380.817611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction -6.254567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10653E-01 rms(broyden)= 0.10653E-01 rms(prec ) = 0.12290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 24.1666 10.0543 2.2517 2.2517 2.5417 2.4578 1.6499 1.6499 1.1511 1.1511 1.3205 1.0076 1.0076 0.8469 0.6932 0.6932 0.6680 0.6680 0.6397 0.4887 0.1277 0.3884 0.3645 0.3645 0.1689 0.1672 0.1746 0.1883 0.2035 0.1960 0.3310 0.3213 0.3016 0.3016 0.2909 0.2716 0.2578 0.2498 0.2460 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.39697113 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403729.03096068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41642124 PAW double counting = 61225.21812792 -59603.48907879 entropy T*S EENTRO = -0.00180983 eigenvalues EBANDS = -2512.04465072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07254298 eV energy without entropy = -416.07073315 energy(sigma->0) = -416.07193971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11325 total energy-change (2. order) :-0.1689071E-01 (-0.4743507E-04) number of electron 674.0000010 magnetization -0.0338168 augmentation part 200.1867417 magnetization 0.0031704 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.183352 electrons x Angstroem Tr[quadrupol] -14380.967206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000983 eV added-field ion interaction -7.036750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86895E-02 rms(broyden)= 0.86877E-02 rms(prec ) = 0.10708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 23.9617 10.7529 2.2612 2.2612 2.6690 2.4867 1.8137 1.8137 1.1513 1.1513 1.2929 1.0810 1.0810 0.7458 0.7458 0.7593 0.6701 0.6701 0.6453 0.5475 0.4165 0.1360 0.3907 0.3736 0.3653 0.1691 0.1672 0.1745 0.1882 0.2039 0.1960 0.3297 0.3146 0.3027 0.3027 0.2871 0.2711 0.2577 0.2500 0.2408 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.61458100 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403734.54541901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42547827 PAW double counting = 61221.66975134 -59599.91387941 entropy T*S EENTRO = -0.00171411 eigenvalues EBANDS = -2505.80066851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08943369 eV energy without entropy = -416.08771958 energy(sigma->0) = -416.08886232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10398 total energy-change (2. order) :-0.1879187E-01 (-0.1664203E-04) number of electron 674.0000010 magnetization -0.0336414 augmentation part 200.1854549 magnetization -0.0138814 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.188624 electrons x Angstroem Tr[quadrupol] -14380.982193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001041 eV added-field ion interaction -7.239095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51909E-02 rms(broyden)= 0.51903E-02 rms(prec ) = 0.63489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 23.9581 11.2314 3.2114 2.2613 2.2613 2.4843 1.7038 1.1831 1.1831 1.5192 1.4488 1.2460 1.2460 0.8394 0.8394 0.7596 0.6697 0.6697 0.6594 0.6594 0.5171 0.1330 0.3818 0.3727 0.3727 0.3489 0.1746 0.1690 0.1672 0.1882 0.2038 0.1960 0.3202 0.3159 0.3004 0.3004 0.2822 0.2711 0.2577 0.2499 0.2459 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.41217840 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403735.67280052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41314099 PAW double counting = 61220.53618802 -59598.77613094 entropy T*S EENTRO = -0.00177031 eigenvalues EBANDS = -2504.48146794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10822556 eV energy without entropy = -416.10645524 energy(sigma->0) = -416.10763545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9131 total energy-change (2. order) :-0.7026469E-02 (-0.8768353E-05) number of electron 674.0000010 magnetization -0.0371418 augmentation part 200.1846170 magnetization -0.0217186 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.195324 electrons x Angstroem Tr[quadrupol] -14381.035596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001116 eV added-field ion interaction -7.496222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40338E-02 rms(broyden)= 0.40335E-02 rms(prec ) = 0.46659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 23.9699 11.4969 3.5556 2.2584 2.2584 2.4832 1.7903 1.7903 1.6314 1.2776 1.1129 1.1129 0.9540 0.9540 0.8736 0.8736 0.6711 0.6711 0.6631 0.6631 0.5422 0.4400 0.1320 0.3872 0.3659 0.3659 0.1746 0.1690 0.1672 0.1882 0.2035 0.1960 0.3367 0.3227 0.3045 0.3045 0.2980 0.2785 0.2710 0.2578 0.2499 0.2408 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.15497655 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403737.29137872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41025380 PAW double counting = 61219.11567018 -59597.35266131 entropy T*S EENTRO = -0.00180447 eigenvalues EBANDS = -2502.61274481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11525203 eV energy without entropy = -416.11344756 energy(sigma->0) = -416.11465054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7961 total energy-change (2. order) :-0.1687266E-02 (-0.3375523E-05) number of electron 674.0000010 magnetization -0.0251657 augmentation part 200.1848152 magnetization -0.0121331 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.199253 electrons x Angstroem Tr[quadrupol] -14381.069842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001161 eV added-field ion interaction -7.647015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34556E-02 rms(broyden)= 0.34554E-02 rms(prec ) = 0.42721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 23.8815 11.7599 3.7637 2.2567 2.2567 2.4809 2.1321 2.1321 1.3546 1.0835 1.0835 1.1957 1.1957 1.0945 0.8473 0.8473 0.6702 0.6702 0.6666 0.6666 0.6340 0.5284 0.1310 0.3826 0.3826 0.3807 0.3515 0.1746 0.1690 0.1672 0.1883 0.2034 0.1960 0.3273 0.3130 0.3050 0.3022 0.2917 0.2720 0.2646 0.2578 0.2499 0.2458 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.00413784 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403738.19712120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41015215 PAW double counting = 61218.42886643 -59596.66539313 entropy T*S EENTRO = -0.00181717 eigenvalues EBANDS = -2501.55820096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11693929 eV energy without entropy = -416.11512212 energy(sigma->0) = -416.11633357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7143 total energy-change (2. order) :-0.7856647E-03 (-0.1981022E-05) number of electron 674.0000010 magnetization -0.0088821 augmentation part 200.1853253 magnetization -0.0003290 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.202915 electrons x Angstroem Tr[quadrupol] -14380.759841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001205 eV added-field ion interaction -14.447160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32487E-02 rms(broyden)= 0.32485E-02 rms(prec ) = 0.43956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 13.8816 10.0484 3.5458 2.0271 2.0271 2.3390 2.3390 1.5174 1.2972 1.2972 0.9655 0.9655 0.9672 0.6919 0.6919 0.7318 0.6769 0.6769 0.5077 0.4830 0.4314 0.1379 0.3801 0.1744 0.1685 0.1670 0.1874 0.1952 0.3399 0.3207 0.3113 0.3113 0.2987 0.2810 0.2708 0.2397 0.2430 0.2498 0.2526 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20394973 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403738.84998886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41048524 PAW double counting = 61218.10929465 -59596.34553503 entropy T*S EENTRO = -0.00182301 eigenvalues EBANDS = -2494.10654444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11772496 eV energy without entropy = -416.11590194 energy(sigma->0) = -416.11711729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6598 total energy-change (2. order) : 0.2236671E-03 (-0.1179958E-05) number of electron 674.0000010 magnetization -0.0034236 augmentation part 200.1857932 magnetization 0.0018064 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.204457 electrons x Angstroem Tr[quadrupol] -14380.620026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001223 eV added-field ion interaction -17.607104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20413E-02 rms(broyden)= 0.20411E-02 rms(prec ) = 0.29398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 13.8944 10.2207 3.8888 2.0675 2.0675 2.4113 2.4113 1.5139 1.3123 1.3123 1.1691 0.9828 0.9828 0.7035 0.7035 0.7369 0.7369 0.7056 0.5620 0.5062 0.4391 0.1300 0.3986 0.3621 0.1671 0.1685 0.1745 0.1874 0.1952 0.3366 0.3059 0.3059 0.3110 0.3004 0.2820 0.2706 0.2398 0.2429 0.2525 0.2500 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.04398753 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403739.23868243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41226702 PAW double counting = 61218.24782078 -59596.48344213 entropy T*S EENTRO = -0.00180116 eigenvalues EBANDS = -2490.56008765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11750129 eV energy without entropy = -416.11570013 energy(sigma->0) = -416.11690090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6739 total energy-change (2. order) :-0.8568879E-03 (-0.1029516E-05) number of electron 674.0000010 magnetization -0.0036675 augmentation part 200.1854184 magnetization -0.0008490 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.207567 electrons x Angstroem Tr[quadrupol] -14380.589048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001260 eV added-field ion interaction -19.113538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89131E-03 rms(broyden)= 0.89063E-03 rms(prec ) = 0.10779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 13.9060 10.4809 4.2550 2.1725 2.1725 2.4609 2.4609 1.5153 1.3419 1.3419 1.1768 0.9737 0.9737 0.9430 0.7151 0.7151 0.7481 0.7058 0.6143 0.5311 0.5311 0.4392 0.1177 0.3902 0.3614 0.1671 0.1684 0.1745 0.1874 0.1951 0.3358 0.3070 0.3070 0.2969 0.2969 0.2792 0.2706 0.2394 0.2431 0.2524 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.53751619 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403740.17048745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41389185 PAW double counting = 61218.13001878 -59596.36449847 entropy T*S EENTRO = -0.00181390 eigenvalues EBANDS = -2488.12542195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11835818 eV energy without entropy = -416.11654428 energy(sigma->0) = -416.11775354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6561 total energy-change (2. order) :-0.4766504E-03 (-0.7038421E-06) number of electron 674.0000010 magnetization -0.0014638 augmentation part 200.1853503 magnetization 0.0005144 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.210182 electrons x Angstroem Tr[quadrupol] -14380.617617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001292 eV added-field ion interaction -19.354306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80625E-03 rms(broyden)= 0.80559E-03 rms(prec ) = 0.89923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 13.8937 11.0158 4.4810 2.4637 2.4637 2.1043 2.1043 1.4943 1.4943 1.5310 1.1901 1.0910 0.9557 0.9557 0.7150 0.7150 0.7004 0.7004 0.7065 0.5426 0.5426 0.4383 0.1195 0.4167 0.3757 0.3505 0.1671 0.1684 0.1745 0.1874 0.1951 0.3265 0.3070 0.2985 0.2985 0.2984 0.2796 0.2703 0.2386 0.2431 0.2524 0.2489 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.29671637 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403740.99093759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41529435 PAW double counting = 61218.11631283 -59596.35157203 entropy T*S EENTRO = -0.00180913 eigenvalues EBANDS = -2487.06527637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11883483 eV energy without entropy = -416.11702570 energy(sigma->0) = -416.11823178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5479 total energy-change (2. order) :-0.2213043E-03 (-0.3328362E-06) number of electron 674.0000010 magnetization 0.0017964 augmentation part 200.1853982 magnetization 0.0027536 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.211478 electrons x Angstroem Tr[quadrupol] -14380.662098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction -18.842630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47531E-03 rms(broyden)= 0.47430E-03 rms(prec ) = 0.53437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 14.1385 11.2661 4.6280 2.4618 2.4618 2.0439 2.0439 1.6214 1.6214 1.6059 1.2618 0.9637 0.9637 0.9000 0.9000 0.7747 0.6960 0.6960 0.7258 0.6540 0.5719 0.5438 0.1216 0.4383 0.4068 0.1684 0.1671 0.1744 0.1871 0.1950 0.3625 0.3449 0.2390 0.2422 0.2527 0.2494 0.2480 0.2694 0.2787 0.2787 0.3133 0.3133 0.2983 0.3016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.80837589 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403741.38805612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41582055 PAW double counting = 61218.07401501 -59596.30938277 entropy T*S EENTRO = -0.00180828 eigenvalues EBANDS = -2487.18045716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11905613 eV energy without entropy = -416.11724785 energy(sigma->0) = -416.11845337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4418 total energy-change (2. order) :-0.1234312E-03 (-0.1644435E-06) number of electron 674.0000010 magnetization 0.0010246 augmentation part 200.1853945 magnetization 0.0011894 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.212097 electrons x Angstroem Tr[quadrupol] -14380.699451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001316 eV added-field ion interaction -18.264975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36833E-03 rms(broyden)= 0.36703E-03 rms(prec ) = 0.46164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 11.9368 10.1492 4.6318 1.9847 1.9847 2.2595 2.2595 2.2179 1.5731 1.0923 1.0923 0.9414 0.9414 0.8724 0.6675 0.6675 0.6776 0.6604 0.6121 0.4388 0.4269 0.1449 0.3921 0.1739 0.1684 0.1671 0.1868 0.2092 0.3571 0.3418 0.3162 0.2974 0.2974 0.2956 0.2805 0.2720 0.2569 0.2399 0.2495 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.38602329 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403741.59318185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41597732 PAW double counting = 61218.07210178 -59596.30753093 entropy T*S EENTRO = -0.00181020 eigenvalues EBANDS = -2487.55319573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11917956 eV energy without entropy = -416.11736937 energy(sigma->0) = -416.11857617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3859 total energy-change (2. order) :-0.1315921E-03 (-0.1089287E-06) number of electron 674.0000010 magnetization -0.0003494 augmentation part 200.1853800 magnetization -0.0001084 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.212520 electrons x Angstroem Tr[quadrupol] -14380.736363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001321 eV added-field ion interaction -17.667343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32378E-03 rms(broyden)= 0.32232E-03 rms(prec ) = 0.41358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 11.9752 10.0809 4.9178 1.9880 1.9880 2.4756 2.4756 2.2631 1.6229 1.2275 0.9298 0.9298 1.0775 0.8674 0.7956 0.6456 0.6456 0.6500 0.6500 0.5335 0.4504 0.4151 0.1504 0.1670 0.1684 0.1738 0.1870 0.3607 0.3538 0.2090 0.3243 0.3054 0.3054 0.2999 0.2400 0.2445 0.2567 0.2499 0.2839 0.2722 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.98365034 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403741.76321698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41614718 PAW double counting = 61218.07676127 -59596.31243210 entropy T*S EENTRO = -0.00181128 eigenvalues EBANDS = -2487.98084634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11931116 eV energy without entropy = -416.11749988 energy(sigma->0) = -416.11870740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5424 total energy-change (2. order) :-0.1052109E-03 (-0.2099979E-06) number of electron 674.0000010 magnetization -0.0024346 augmentation part 200.1854042 magnetization -0.0019741 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.210638 electrons x Angstroem Tr[quadrupol] -14381.287962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001298 eV added-field ion interaction -6.827046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19137E-02 rms(broyden)= 0.19134E-02 rms(prec ) = 0.28165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 11.9516 9.9256 4.9105 2.5236 2.5236 2.0095 2.0095 2.1412 1.7694 1.4816 1.1083 0.9131 0.9131 0.8820 0.8820 0.6872 0.6872 0.6206 0.6206 0.0441 0.5896 0.4826 0.4230 0.4230 0.1670 0.1683 0.1747 0.1870 0.3629 0.3530 0.2130 0.3230 0.3054 0.3054 0.2972 0.2833 0.2723 0.2697 0.2575 0.2398 0.2444 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.82397105 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403741.98481990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41646464 PAW double counting = 61218.08168187 -59596.31768698 entropy T*S EENTRO = -0.00180689 eigenvalues EBANDS = -2498.59965690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11941637 eV energy without entropy = -416.11760948 energy(sigma->0) = -416.11881407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2783 total energy-change (2. order) :-0.2513621E-04 (-0.1811861E-07) number of electron 674.0000010 magnetization -0.0030015 augmentation part 200.1854301 magnetization -0.0021281 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.210057 electrons x Angstroem Tr[quadrupol] -14381.543668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction -1.794383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18030E-02 rms(broyden)= 0.18027E-02 rms(prec ) = 0.26740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 11.9830 9.9253 4.9256 1.9912 1.9912 2.5469 2.5469 1.9982 1.9982 1.6105 0.9206 0.9206 1.1186 0.9239 0.9239 0.7457 0.7189 0.6236 0.6236 0.6096 0.0444 0.5173 0.4424 0.4424 0.4090 0.1670 0.1683 0.1747 0.1870 0.2131 0.3629 0.3494 0.3234 0.2395 0.2444 0.2466 0.2576 0.2992 0.2992 0.2695 0.2724 0.2859 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85664059 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.00196353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41637913 PAW double counting = 61218.07648123 -59596.31276603 entropy T*S EENTRO = -0.00180659 eigenvalues EBANDS = -2503.61484304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11944150 eV energy without entropy = -416.11763491 energy(sigma->0) = -416.11883931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.1303840E-04 (-0.2449621E-08) number of electron 674.0000010 magnetization -0.0032319 augmentation part 200.1854224 magnetization -0.0022568 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.210066 electrons x Angstroem Tr[quadrupol] -14381.671458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction 0.712566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12832E-02 rms(broyden)= 0.12828E-02 rms(prec ) = 0.19028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 12.1880 10.1163 5.0733 2.7220 2.7220 1.9890 1.9890 2.1032 1.8578 1.6529 1.2016 0.9122 0.9122 1.0340 0.8856 0.8856 0.7952 0.6389 0.6389 0.6200 0.0402 0.5100 0.5100 0.4496 0.4163 0.3671 0.3618 0.1670 0.1682 0.1747 0.1870 0.2097 0.3337 0.3155 0.3067 0.2967 0.2920 0.2818 0.2715 0.2370 0.2581 0.2524 0.2434 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36359000 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.00140432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41633825 PAW double counting = 61218.07499209 -59596.31134497 entropy T*S EENTRO = -0.00180744 eigenvalues EBANDS = -2506.12225491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11945454 eV energy without entropy = -416.11764710 energy(sigma->0) = -416.11885206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4755 total energy-change (2. order) :-0.6685275E-04 (-0.1421228E-06) number of electron 674.0000010 magnetization -0.0025794 augmentation part 200.1853528 magnetization -0.0016202 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.211563 electrons x Angstroem Tr[quadrupol] -14381.709820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001309 eV added-field ion interaction 1.348866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70136E-03 rms(broyden)= 0.70046E-03 rms(prec ) = 0.99319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 11.5455 5.1515 5.1515 2.8344 2.8344 1.5263 1.5263 1.4021 1.4021 1.5419 1.4403 0.9882 0.8721 0.8721 0.8821 0.6903 0.6903 0.0221 0.5797 0.5797 0.5179 0.5179 0.4107 0.3723 0.1671 0.1681 0.1869 0.3486 0.3316 0.2280 0.3100 0.3020 0.2388 0.2459 0.2459 0.2571 0.2742 0.2742 0.2737 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99987143 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.11816881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41645800 PAW double counting = 61218.05294972 -59596.28926960 entropy T*S EENTRO = -0.00181187 eigenvalues EBANDS = -2506.64198702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11952139 eV energy without entropy = -416.11770953 energy(sigma->0) = -416.11891744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3083 total energy-change (2. order) :-0.3804657E-04 (-0.2771539E-07) number of electron 674.0000010 magnetization -0.0024260 augmentation part 200.1853386 magnetization -0.0016860 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.212243 electrons x Angstroem Tr[quadrupol] -14381.714677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001318 eV added-field ion interaction 1.353203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91268E-03 rms(broyden)= 0.91214E-03 rms(prec ) = 0.13375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 11.5439 5.2061 5.2061 3.2464 2.6527 1.5576 1.5576 1.5289 1.5289 1.3578 1.3578 1.0314 0.9775 0.8777 0.8777 0.0238 0.7322 0.6426 0.6426 0.6522 0.5394 0.5394 0.4191 0.3722 0.1670 0.1681 0.1864 0.3550 0.3419 0.3257 0.3100 0.2956 0.2956 0.2282 0.2827 0.2722 0.2722 0.2592 0.2384 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00419990 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.20485166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41654496 PAW double counting = 61218.01799376 -59596.25408684 entropy T*S EENTRO = -0.00181180 eigenvalues EBANDS = -2506.55998452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11955944 eV energy without entropy = -416.11774764 energy(sigma->0) = -416.11895551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2575 total energy-change (2. order) :-0.1876036E-04 (-0.1161211E-07) number of electron 674.0000010 magnetization -0.0014981 augmentation part 200.1853320 magnetization -0.0008163 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.212632 electrons x Angstroem Tr[quadrupol] -14381.717145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction 1.355683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99429E-03 rms(broyden)= 0.99381E-03 rms(prec ) = 0.14650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 11.5416 5.3162 5.3162 3.2329 2.6933 1.7842 1.7842 1.4432 1.4432 1.5568 1.2047 1.2047 0.9900 0.8659 0.8659 0.8023 0.6854 0.6854 0.0180 0.6063 0.6063 0.5022 0.5022 0.4010 0.3763 0.1671 0.1681 0.1866 0.3529 0.3485 0.3281 0.2209 0.3091 0.2322 0.2968 0.2765 0.2765 0.2757 0.2653 0.2452 0.2452 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00667452 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.24419119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41658335 PAW double counting = 61218.01417691 -59596.25029751 entropy T*S EENTRO = -0.00181251 eigenvalues EBANDS = -2506.52314852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11957820 eV energy without entropy = -416.11776569 energy(sigma->0) = -416.11897403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.1044430E-04 (-0.4374977E-08) number of electron 674.0000010 magnetization -0.0006559 augmentation part 200.1853363 magnetization -0.0002282 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.212756 electrons x Angstroem Tr[quadrupol] -14381.686723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001324 eV added-field ion interaction 0.721690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62184E-03 rms(broyden)= 0.62108E-03 rms(prec ) = 0.91782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 11.5421 5.4801 5.4801 3.2345 2.6933 2.1503 2.1503 1.4111 1.4111 1.5528 1.2595 1.2595 1.0356 0.8672 0.8672 0.8774 0.7168 0.7168 0.0211 0.6420 0.5766 0.5386 0.5386 0.4250 0.4062 0.3692 0.1671 0.1681 0.1852 0.1889 0.3477 0.3282 0.3114 0.2280 0.3004 0.2865 0.2865 0.2718 0.2718 0.2637 0.2445 0.2445 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37268008 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.27432161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41663626 PAW double counting = 61218.00209097 -59596.23812736 entropy T*S EENTRO = -0.00181159 eigenvalues EBANDS = -2505.85917214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11958865 eV energy without entropy = -416.11777706 energy(sigma->0) = -416.11898478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.1584404E-04 (-0.1563511E-07) number of electron 674.0000010 magnetization -0.0019704 augmentation part 200.1853301 magnetization -0.0017384 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.213178 electrons x Angstroem Tr[quadrupol] -14381.657749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001329 eV added-field ion interaction 0.087081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46840E-03 rms(broyden)= 0.46739E-03 rms(prec ) = 0.69225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2210 11.8330 5.3831 5.3831 3.4739 2.7589 2.1757 1.7826 1.7826 1.4513 1.4513 1.6161 1.0597 1.0597 0.9811 0.9282 0.8743 0.0208 0.7268 0.7268 0.6574 0.5743 0.5537 0.5537 0.4732 0.4188 0.3723 0.1671 0.1681 0.1822 0.1868 0.3555 0.2240 0.3320 0.3172 0.3172 0.2431 0.2431 0.2468 0.2594 0.2683 0.2683 0.2969 0.2867 0.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73806633 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.32939960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41673637 PAW double counting = 61217.99728790 -59596.23337675 entropy T*S EENTRO = -0.00181151 eigenvalues EBANDS = -2505.16954398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11960449 eV energy without entropy = -416.11779298 energy(sigma->0) = -416.11900065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) :-0.1125172E-04 (-0.9819267E-08) number of electron 674.0000010 magnetization -0.0003157 augmentation part 200.1853410 magnetization 0.0001885 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.213436 electrons x Angstroem Tr[quadrupol] -14381.627485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001333 eV added-field ion interaction -0.549623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32676E-03 rms(broyden)= 0.32531E-03 rms(prec ) = 0.47414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 11.3762 5.3865 4.9255 3.5294 2.9429 1.9933 1.9933 1.6204 1.2907 1.0064 1.0064 0.9912 0.8580 0.8580 0.7948 0.0132 0.6806 0.6806 0.5788 0.5788 0.5397 0.4542 0.4381 0.1680 0.1669 0.1780 0.3563 0.3149 0.3149 0.3166 0.3166 0.2296 0.2984 0.2827 0.2827 0.2616 0.2616 0.2488 0.2453 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10135862 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.35676775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41672354 PAW double counting = 61217.97809370 -59596.21421776 entropy T*S EENTRO = -0.00181088 eigenvalues EBANDS = -2504.50543196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11961574 eV energy without entropy = -416.11780486 energy(sigma->0) = -416.11901212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.1778171E-05 (-0.7801201E-08) number of electron 674.0000010 magnetization -0.0003157 augmentation part 200.1853410 magnetization 0.0001885 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.213546 electrons x Angstroem Tr[quadrupol] -14381.628466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001334 eV added-field ion interaction -0.549907 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10107395 Ewald energy TEWEN = 353799.51180344 -Hartree energ DENC = -403742.37539026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41677922 PAW double counting = 61217.97956109 -59596.21560436 entropy T*S EENTRO = -0.00181139 eigenvalues EBANDS = -2504.48666252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11961752 eV energy without entropy = -416.11780613 energy(sigma->0) = -416.11901372 -------------------------------------------------------------------------------------------------------- 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 -73.8158 2 -73.8058 3 -73.8090 4 -73.8180 5 -73.8159 6 -73.8179 7 -73.8137 8 -73.8183 9 -73.8234 10 -73.8047 11 -73.8160 12 -73.8035 13 -73.8200 14 -73.8144 15 -73.8203 16 -73.8105 17 -74.3282 18 -74.3414 19 -74.3255 20 -74.3294 21 -74.3269 22 -74.3383 23 -74.3224 24 -74.3457 25 -74.3311 26 -74.3284 27 -74.3328 28 -74.3274 29 -74.3394 30 -74.3360 31 -74.3348 32 -74.3401 33 -74.3506 34 -74.3292 35 -74.3557 36 -74.3341 37 -74.3261 38 -74.3202 39 -74.3298 40 -74.3310 41 -74.3313 42 -74.3271 43 -74.3329 44 -74.3283 45 -74.3150 46 -74.3293 47 -74.3550 48 -74.3206 49 -73.8267 50 -73.7987 51 -73.8461 52 -73.8130 53 -73.8725 54 -73.7865 55 -73.8267 56 -73.8171 57 -73.8125 58 -73.8111 59 -73.8130 60 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71253 E6 (eV) : -19.9405 E8 (eV) : -17.7720 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389339.24707388656.31088************ -409.73017 -171.66619 -4.58383 Hartree399609.68289399107.14482************ -284.69086 -153.40624 31.42340 E(xc) -2990.54942 -2991.06216 -3009.23155 -0.51116 -0.22341 -0.17811 Local ************************807009.10695 677.60910 321.77035 -33.50354 n-local 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-.142E+02 0.177E-04 -.112E-04 0.169E-02 ----------------------------------------------------------------------------------------------- -.714E+02 -.430E+02 0.107E+02 0.739E-12 -.668E-12 -.728E-11 0.714E+02 0.430E+02 -.103E+02 0.329E-04 0.897E-04 -.458E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00189 6.36606 0.01980 0.001089 -0.002957 -0.003686 9.61881 8.76665 0.01591 0.000688 -0.002180 0.003709 8.23241 6.36696 0.01897 0.000059 -0.000498 -0.011242 6.84445 8.76712 0.02601 0.001435 -0.002077 -0.004777 12.38707 3.96461 0.02096 0.004122 -0.001309 -0.001162 11.00390 1.56245 0.03048 0.002016 -0.000755 0.001275 9.61788 3.96452 0.02224 -0.000023 -0.001451 -0.009535 2.68879 1.56558 0.02093 0.000109 0.001838 -0.003924 15.15999 8.76643 0.03089 0.004279 -0.001850 0.000218 13.77197 6.36751 0.01645 0.003728 -0.002433 -0.001507 12.38724 8.76601 0.02288 0.003140 -0.000946 0.004316 5.45888 6.36647 0.01591 0.003532 -0.001391 -0.005081 8.23089 1.56246 0.02647 0.001972 0.001430 -0.001800 6.84661 3.96366 0.02015 0.000553 0.000474 -0.005826 5.45997 1.56318 0.02552 0.000736 -0.002596 -0.006619 4.07338 3.96403 0.01627 0.000914 0.001052 -0.009976 12.38775 7.16124 2.31740 0.002270 -0.001696 -0.007905 11.00358 4.75781 2.31711 -0.000605 -0.001012 -0.012320 9.61828 7.16453 2.31402 -0.001083 -0.003926 -0.006194 13.77407 4.76046 2.30793 0.003069 -0.001949 -0.004118 11.00342 9.56085 2.32340 0.002333 0.002947 -0.005840 4.07731 2.36139 2.31911 -0.004036 0.001281 -0.014651 8.23498 9.56613 2.31413 -0.005112 -0.002566 -0.006412 12.39350 2.35788 2.32220 -0.004090 0.005472 0.002565 8.23234 4.76038 2.31149 -0.004575 -0.001300 -0.002904 6.84387 7.16160 2.31314 0.004185 -0.004341 0.001185 5.45886 4.75920 2.30680 0.001219 0.001100 -0.015472 15.16024 7.15918 2.31651 0.002202 0.001556 -0.005883 9.61926 2.35563 2.32120 -0.002403 0.006851 -0.000430 13.77333 9.56073 2.32627 0.003220 -0.000620 -0.003510 6.84564 2.35897 2.32151 0.002537 0.003538 -0.009842 16.54730 9.55520 2.33428 0.001537 0.002076 -0.006176 5.46104 3.15314 4.57267 0.008641 0.002340 -0.009955 4.06949 5.55323 4.55365 -0.000279 0.004038 0.002934 2.68471 3.15283 4.57435 -0.007050 0.000960 -0.004052 12.38415 5.55094 4.56835 -0.000447 0.001863 -0.009738 6.84623 0.75647 4.58638 0.002406 0.002835 -0.006611 11.00223 7.95711 4.58031 0.003542 0.000919 -0.011154 4.07312 0.75858 4.58154 -0.001924 -0.005992 -0.007428 13.77388 7.96172 4.57655 0.000101 0.001249 -0.004250 9.62138 5.55376 4.56605 -0.011604 0.002700 0.007195 8.24039 3.15159 4.57056 -0.014368 0.003962 -0.006459 6.84622 5.55597 4.55644 -0.004515 -0.005492 0.005092 11.00525 3.14668 4.57879 -0.007655 0.011120 -0.002134 8.23114 7.96992 4.56310 0.002038 -0.017423 0.008903 1.30063 0.75504 4.58578 -0.002191 -0.000998 -0.011149 5.45938 7.95109 4.58983 0.000836 -0.002048 -0.004538 9.61865 0.75254 4.59015 -0.001505 0.004210 -0.006698 6.84885 3.93853 6.84377 -0.011006 -0.001342 -0.008252 5.45603 1.54457 6.88466 0.008011 0.003554 -0.018315 4.05320 3.94038 6.84182 0.012086 -0.008752 -0.020556 8.23108 1.54843 6.88858 0.000174 -0.002886 -0.026474 5.45469 6.34804 6.84897 -0.003834 0.003132 -0.016093 15.15403 8.75422 6.89150 0.000006 0.001255 -0.013359 13.75410 6.35951 6.84166 -0.004056 -0.002811 -0.007057 12.38461 8.75541 6.88593 -0.002956 0.008839 -0.015086 2.68001 1.54533 6.88482 0.002728 0.000793 -0.020492 12.37833 3.94988 6.87694 -0.004195 0.002779 -0.014545 10.99870 1.54909 6.89168 -0.005343 0.006931 -0.020922 9.62206 3.94738 6.87416 0.008626 0.011091 -0.048632 9.61644 8.75726 6.87940 -0.006913 -0.012273 -0.018256 8.24304 6.36782 6.83174 0.011803 0.021901 -0.030175 6.84690 8.75696 6.88358 -0.001690 -0.014042 -0.019165 11.00225 6.35464 6.87690 -0.020850 -0.010584 -0.011060 8.34592 3.66304 9.73165 0.056018 -0.723852 -0.670650 8.23975 5.44342 8.79524 0.246014 0.213694 0.658462 5.54644 4.88098 9.57221 0.198868 -0.000567 0.000766 4.71460 6.17061 9.55710 -0.150561 0.243423 0.118209 7.61673 5.05700 9.49548 -0.238010 0.317655 0.332076 4.70795 5.25636 9.22963 -0.105624 -0.018817 0.019524 8.57266 3.29066 10.64777 -0.429036 -0.540961 0.932214 6.35515 4.51218 11.49858 0.021332 -1.016866 0.525452 7.79971 4.51113 11.36307 0.423367 1.522703 -1.394051 ----------------------------------------------------------------------------------- total drift: -0.000348 0.000101 -0.000017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8321504617 eV energy without entropy= -453.8303390700 energy(sigma->0) = -453.83154666 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 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 0.214 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 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 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 7.198 7.838 44 0.366 0.273 7.198 7.837 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.371 0.214 7.214 7.799 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.215 7.203 7.793 53 0.363 0.215 7.208 7.787 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.209 7.801 61 0.376 0.215 7.202 7.793 62 0.382 0.225 7.215 7.822 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.794 65 1.116 0.763 0.390 2.269 66 1.134 0.658 0.321 2.114 67 1.159 0.655 0.353 2.166 68 1.184 0.636 0.357 2.177 69 0.152 0.625 0.000 0.778 70 0.148 0.639 0.000 0.787 71 0.152 0.631 0.000 0.783 72 0.155 0.624 0.000 0.779 73 0.531 0.670 0.089 1.289 -------------------------------------------------- tot 29.41 21.51 462.36 513.28 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): 6053.655 User time (sec): 4764.093 System time (sec): 1289.562 Elapsed time (sec): 6061.115 Maximum memory used (kb): 213800. Average memory used (kb): N/A Minor page faults: 404618 Major page faults: 7 Voluntary context switches: 3471