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 20:04:16 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 12 2.77 7 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 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 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 2.80 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 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- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.79 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 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 24 2.77 27 2.77 18 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 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 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 46 2.77 18 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 27 2.77 26 2.77 42 2.77 19 2.77 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 2.77 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 20 2.77 40 2.77 27 2.77 26 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 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 2.77 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 37 2.77 39 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 2.79 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 38 2.77 55 2.78 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 40 2.77 19 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 21 2.77 35 2.77 33 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 2.77 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 2.77 48 2.77 37 2.77 41 2.77 25 2.77 43 2.78 33 2.78 49 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 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.328 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 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 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 53 2.77 43 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 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.411 0.236- 57 2.76 35 2.76 58 2.77 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.77 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.77 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 58 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 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 2.77 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.21 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 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 61 2.77 59 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 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.560 0.384 0.336- 71 1.06 69 1.56 73 1.83 66 2.03 66 0.461 0.573 0.305- 69 1.04 65 2.03 62 2.21 67 0.247 0.510 0.329- 70 0.99 68 1.54 68 0.103 0.643 0.329- 70 0.98 67 1.54 69 0.422 0.520 0.324- 66 1.04 65 1.56 70 0.150 0.546 0.318- 68 0.98 67 0.99 71 0.598 0.337 0.369- 65 1.06 72 0.349 0.460 0.398- 73 0.465 0.481 0.387- 65 1.83 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) 0.660870520 0.662994730 0.000660820 0.411109560 0.913020710 0.000555790 0.410991960 0.663106480 0.000581290 0.160826820 0.913079170 0.000850640 0.910891780 0.412899980 0.000708900 0.911188570 0.162726620 0.001043570 0.661071020 0.412882780 0.000710790 0.160989610 0.163103020 0.000719710 0.910926050 0.913003100 0.001039560 0.910661570 0.663146960 0.000547400 0.660851470 0.912966660 0.000796180 0.160892520 0.663036860 0.000501940 0.661057380 0.162742920 0.000894730 0.411134700 0.412818940 0.000656990 0.411102540 0.162787190 0.000858510 0.161007530 0.412863820 0.000521750 0.744463330 0.745831490 0.079741310 0.744741660 0.495536590 0.079697590 0.494456220 0.746171720 0.079617780 0.994550560 0.495813310 0.079446930 0.494605820 0.995795640 0.079960370 0.244784250 0.245979810 0.079792550 0.244588460 0.996333700 0.079623840 0.995048260 0.245685940 0.079948030 0.494611540 0.495812490 0.079521040 0.244421080 0.745880580 0.079588590 0.244531470 0.495730370 0.079358400 0.994618000 0.745646950 0.079699820 0.744909790 0.245430110 0.079879850 0.744480940 0.995768360 0.080049770 0.494617270 0.245729730 0.079872750 0.994934390 0.995233610 0.080308200 0.328360930 0.328484250 0.157345990 0.077883220 0.578476790 0.156741060 0.078020720 0.328461280 0.157488080 0.827957420 0.578189080 0.157209090 0.578117280 0.078861200 0.157835100 0.578027540 0.828790700 0.157606500 0.327911410 0.078991170 0.157670530 0.827766090 0.829228640 0.157502040 0.578511690 0.578496450 0.157148570 0.578957420 0.328353590 0.157296700 0.328215440 0.578642610 0.156826660 0.828655670 0.327914950 0.157571690 0.327515800 0.829931430 0.157061080 0.078014280 0.078692120 0.157789730 0.078360210 0.828184660 0.157903540 0.828318720 0.078485970 0.157953070 0.412520060 0.410358300 0.235551650 0.411725220 0.161050500 0.236916690 0.160602270 0.410538220 0.235503670 0.661741720 0.161408770 0.237032560 0.161354510 0.661290860 0.235613050 0.910978870 0.911835330 0.237145190 0.909377650 0.662434250 0.235483200 0.661056090 0.912031790 0.236961670 0.161302020 0.161028500 0.236921210 0.910746600 0.411481610 0.236652440 0.911288780 0.161486960 0.237120050 0.662252030 0.411205250 0.236439640 0.411338750 0.912030210 0.236710030 0.411826900 0.663353620 0.235084950 0.161606300 0.911978120 0.236827940 0.661384990 0.661801180 0.236624500 0.559777860 0.383576500 0.336334930 0.460882510 0.572635870 0.305030800 0.246794660 0.509655740 0.329223160 0.102662480 0.642790570 0.328994250 0.422102080 0.520496780 0.324165330 0.150214470 0.546196450 0.318052060 0.598360190 0.337354720 0.368838540 0.349182480 0.459989350 0.398390440 0.464554150 0.480564760 0.387458630 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) 0.66087052 0.66299473 0.00066082 0.41110956 0.91302071 0.00055579 0.41099196 0.66310648 0.00058129 0.16082682 0.91307917 0.00085064 0.91089178 0.41289998 0.00070890 0.91118857 0.16272662 0.00104357 0.66107102 0.41288278 0.00071079 0.16098961 0.16310302 0.00071971 0.91092605 0.91300310 0.00103956 0.91066157 0.66314696 0.00054740 0.66085147 0.91296666 0.00079618 0.16089252 0.66303686 0.00050194 0.66105738 0.16274292 0.00089473 0.41113470 0.41281894 0.00065699 0.41110254 0.16278719 0.00085851 0.16100753 0.41286382 0.00052175 0.74446333 0.74583149 0.07974131 0.74474166 0.49553659 0.07969759 0.49445622 0.74617172 0.07961778 0.99455056 0.49581331 0.07944693 0.49460582 0.99579564 0.07996037 0.24478425 0.24597981 0.07979255 0.24458846 0.99633370 0.07962384 0.99504826 0.24568594 0.07994803 0.49461154 0.49581249 0.07952104 0.24442108 0.74588058 0.07958859 0.24453147 0.49573037 0.07935840 0.99461800 0.74564695 0.07969982 0.74490979 0.24543011 0.07987985 0.74448094 0.99576836 0.08004977 0.49461727 0.24572973 0.07987275 0.99493439 0.99523361 0.08030820 0.32836093 0.32848425 0.15734599 0.07788322 0.57847679 0.15674106 0.07802072 0.32846128 0.15748808 0.82795742 0.57818908 0.15720909 0.57811728 0.07886120 0.15783510 0.57802754 0.82879070 0.15760650 0.32791141 0.07899117 0.15767053 0.82776609 0.82922864 0.15750204 0.57851169 0.57849645 0.15714857 0.57895742 0.32835359 0.15729670 0.32821544 0.57864261 0.15682666 0.82865567 0.32791495 0.15757169 0.32751580 0.82993143 0.15706108 0.07801428 0.07869212 0.15778973 0.07836021 0.82818466 0.15790354 0.82831872 0.07848597 0.15795307 0.41252006 0.41035830 0.23555165 0.41172522 0.16105050 0.23691669 0.16060227 0.41053822 0.23550367 0.66174172 0.16140877 0.23703256 0.16135451 0.66129086 0.23561305 0.91097887 0.91183533 0.23714519 0.90937765 0.66243425 0.23548320 0.66105609 0.91203179 0.23696167 0.16130202 0.16102850 0.23692121 0.91074660 0.41148161 0.23665244 0.91128878 0.16148696 0.23712005 0.66225203 0.41120525 0.23643964 0.41133875 0.91203021 0.23671003 0.41182690 0.66335362 0.23508495 0.16160630 0.91197812 0.23682794 0.66138499 0.66180118 0.23662450 0.55977786 0.38357650 0.33633493 0.46088251 0.57263587 0.30503080 0.24679466 0.50965574 0.32922316 0.10266248 0.64279057 0.32899425 0.42210208 0.52049678 0.32416533 0.15021447 0.54619645 0.31805206 0.59836019 0.33735472 0.36883854 0.34918248 0.45998935 0.39839044 0.46455415 0.48056476 0.38745863 position of ions in cartesian coordinates (Angst): 11.00228218 6.36576798 0.01919842 9.61921396 8.76640151 0.01614704 8.23252333 6.36684095 0.01688788 6.84467859 8.76696281 0.02471314 12.38785510 3.96447415 0.02059525 11.00432230 1.56242555 0.03031823 9.61802224 3.96430901 0.02065016 2.68902882 1.56603957 0.02090931 15.16053123 8.76623242 0.03020173 13.77253418 6.36722962 0.01590329 12.38777764 8.76588254 0.02313095 5.45931018 6.36617249 0.01458257 8.23123344 1.56258206 0.02599406 6.84664963 3.96369605 0.01908714 5.46025480 1.56300712 0.02494179 4.07376378 3.96412696 0.01515810 12.38826858 7.16112814 2.31667741 11.00385736 4.75791257 2.31540723 9.61835107 7.16439487 2.31308856 13.77499736 4.76056950 2.30812496 11.00378716 9.56116800 2.32304163 4.07747479 2.36178408 2.31816605 8.23485267 9.56633421 2.31326462 12.39394697 2.35896248 2.32268312 8.23221944 4.76056163 2.31027803 6.84462283 7.16159948 2.31224052 5.45915176 4.75977315 2.30555295 15.16068513 7.15935627 2.31547202 9.61926886 2.35650612 2.32070233 13.77397613 9.56090607 2.32563891 6.84596192 2.35938293 2.32049605 16.54776385 9.55577165 2.33314693 5.46144015 3.15395346 4.57128056 4.07024002 5.55426591 4.55370588 2.68581622 3.15373291 4.57540861 12.38464195 5.55150345 4.56730328 6.84669089 0.75718868 4.58549038 11.00289195 7.95766401 4.57884900 4.07340418 0.75843659 4.58070923 13.77414571 7.96186890 4.57581419 9.62076624 5.55445468 4.56554503 8.23905380 3.15269892 4.56984856 6.84656725 5.55585804 4.55619277 11.00500148 3.14848730 4.57783769 8.23181720 7.96861677 4.56300323 1.30116220 0.75556525 4.58417227 5.45977123 7.95184509 4.58747873 9.61856889 0.75358589 4.58891769 6.84836855 3.94007012 6.84334363 5.45753114 1.54633223 6.88300133 4.05637885 3.94179763 6.84194969 8.23142485 1.54977217 6.88636763 5.45475336 6.34940821 6.84512744 15.15464337 8.75502004 6.88963981 13.75434862 6.36038651 6.84135499 12.38486384 8.75690636 6.88430811 2.68099248 1.54612099 6.88313265 12.37838284 3.95085562 6.87532423 10.99856132 1.55052291 6.88890943 9.62181668 3.94820214 6.86914188 9.61626418 8.75689119 6.87699736 8.24315023 6.36921388 6.82978486 6.84721699 8.75639104 6.88042293 11.00136967 6.35430807 6.87451251 8.33253735 3.68292370 9.77134102 8.28413559 5.49818410 8.86188053 5.56143810 4.89347810 9.56472694 4.70148534 6.17177700 9.55807656 7.56515049 4.99756874 9.41778478 4.69322486 5.24432505 9.24017954 8.50406765 3.23912360 10.71564929 6.42127840 4.41660445 11.57420327 7.81445118 4.61416000 11.25660782 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4226047E+04 (-0.2538416E+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] -14387.715941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846491 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404371.13449606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73395841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00156546 eigenvalues EBANDS = 2477.21637061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.04650501 eV energy without entropy = 4226.04807047 energy(sigma->0) = 4226.04702683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4328907E+04 (-0.3926225E+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] -14387.715941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846491 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404371.13449606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73395841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00088756 eigenvalues EBANDS = -1851.69302255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.86043513 eV energy without entropy = -102.86132269 energy(sigma->0) = -102.86073099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3227771E+03 (-0.3022619E+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] -14387.715941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846491 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404371.13449606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73395841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00726034 eigenvalues EBANDS = -2174.47652117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.63756096 eV energy without entropy = -425.64482131 energy(sigma->0) = -425.63998108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8565910E+01 (-0.8456883E+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] -14387.715941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846491 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404371.13449606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73395841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01041105 eigenvalues EBANDS = -2183.04558181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.20347090 eV energy without entropy = -434.21388195 energy(sigma->0) = -434.20694125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.2919997E+00 (-0.2911498E+00) number of electron 674.0000010 magnetization 69.7825747 augmentation part 188.6763912 magnetization 54.6438817 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14387.715941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98580E+01 rms(broyden)= 0.98576E+01 rms(prec ) = 0.99267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846491 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404371.13449606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73395841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01067306 eigenvalues EBANDS = -2183.33784353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.49547061 eV energy without entropy = -434.50614367 energy(sigma->0) = -434.49902830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9677 total energy-change (2. order) : 0.5678150E+02 (-0.1143177E+02) number of electron 674.0000010 magnetization 66.5716446 augmentation part 198.4742210 magnetization 47.9644196 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.106711 electrons x Angstroem Tr[quadrupol] -14378.766464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 0.916423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67729E+01 rms(broyden)= 0.67727E+01 rms(prec ) = 0.69870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 1.0503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56840423 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403648.26060142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.87498268 PAW double counting = 51986.32104849 -50277.42411839 entropy T*S EENTRO = 0.00107815 eigenvalues EBANDS = -2768.51661709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.71397445 eV energy without entropy = -377.71505260 energy(sigma->0) = -377.71433383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) :-0.1447939E+03 (-0.1772602E+02) number of electron 674.0000010 magnetization 63.7022339 augmentation part 193.5533415 magnetization 52.6681021 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.226843 electrons x Angstroem Tr[quadrupol] -14399.309156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.145070 eV added-field ion interaction -52.344001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93953E+01 rms(broyden)= 0.93950E+01 rms(prec ) = 0.10898E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 1.3732 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.16324382 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404435.42760167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.92386120 PAW double counting = 56894.60367890 -55230.38323332 entropy T*S EENTRO = -0.00826776 eigenvalues EBANDS = -2014.10144080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.50791073 eV energy without entropy = -522.49964297 energy(sigma->0) = -522.50515481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.7493179E+02 (-0.8175523E+01) number of electron 674.0000010 magnetization 62.2578216 augmentation part 199.3209502 magnetization 49.2457131 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.202723 electrons x Angstroem Tr[quadrupol] -14393.383274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141944 eV added-field ion interaction 71.493254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66277E+01 rms(broyden)= 0.66271E+01 rms(prec ) = 0.84022E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7979 1.6558 0.4944 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.00362400 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403909.47641593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.77699226 PAW double counting = 59877.00870712 -58246.54137786 entropy T*S EENTRO = -0.00409224 eigenvalues EBANDS = -2560.06540670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.57612045 eV energy without entropy = -447.57202821 energy(sigma->0) = -447.57475637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) :-0.1181224E+00 (-0.4275633E+01) number of electron 674.0000010 magnetization 60.0314171 augmentation part 200.2090300 magnetization 47.8404491 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.122986 electrons x Angstroem Tr[quadrupol] -14381.146464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.131854 eV added-field ion interaction -56.236909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68231E+01 rms(broyden)= 0.68227E+01 rms(prec ) = 0.95175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8054 2.0767 0.7204 0.2986 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.28355243 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403701.61916498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.78276699 PAW double counting = 60785.97070307 -59164.87378153 entropy T*S EENTRO = -0.00699378 eigenvalues EBANDS = -2630.95317392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.69424282 eV energy without entropy = -447.68724904 energy(sigma->0) = -447.69191156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) : 0.5174687E+02 (-0.4419711E+01) number of electron 674.0000010 magnetization 57.9458831 augmentation part 201.3738575 magnetization 40.0679264 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.142978 electrons x Angstroem Tr[quadrupol] -14393.203681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038218 eV added-field ion interaction 26.866746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44159E+01 rms(broyden)= 0.44156E+01 rms(prec ) = 0.52553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7532 2.2711 0.7719 0.3540 0.2628 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.48084201 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403913.16522445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.82310874 PAW double counting = 61773.36276026 -60160.84165263 entropy T*S EENTRO = 0.00160304 eigenvalues EBANDS = -2443.33066168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.94737581 eV energy without entropy = -395.94897885 energy(sigma->0) = -395.94791015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9620 total energy-change (2. order) : 0.1924763E+02 (-0.8005976E+00) number of electron 674.0000010 magnetization 57.0183398 augmentation part 201.0924587 magnetization 41.6171620 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.184289 electrons x Angstroem Tr[quadrupol] -14393.497063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000994 eV added-field ion interaction 3.782032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26661E+01 rms(broyden)= 0.26660E+01 rms(prec ) = 0.29897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.9707 0.8066 0.8066 0.2860 0.2860 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43335335 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403982.21129842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.86445799 PAW double counting = 62324.16325959 -60714.73972488 entropy T*S EENTRO = 0.00677248 eigenvalues EBANDS = -2328.93841212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.69974311 eV energy without entropy = -376.70651559 energy(sigma->0) = -376.70200060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) : 0.1820107E+01 (-0.5619985E+00) number of electron 674.0000010 magnetization 56.0498867 augmentation part 201.0162215 magnetization 40.9656239 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.058920 electrons x Angstroem Tr[quadrupol] -14391.765643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 0.330205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21207E+01 rms(broyden)= 0.21206E+01 rms(prec ) = 0.24181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6657 1.8732 0.8829 0.8829 0.3811 0.2657 0.2657 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98241803 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403958.64376546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.90428378 PAW double counting = 61652.23633706 -60033.60858868 entropy T*S EENTRO = -0.00997013 eigenvalues EBANDS = -2357.46219929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.87963579 eV energy without entropy = -374.86966566 energy(sigma->0) = -374.87631241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) : 0.2640105E+00 (-0.2231595E+00) number of electron 674.0000010 magnetization 54.7464595 augmentation part 200.8406017 magnetization 38.6618751 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.090246 electrons x Angstroem Tr[quadrupol] -14391.371348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -0.775025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13000E+01 rms(broyden)= 0.13000E+01 rms(prec ) = 0.13642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6641 1.9514 0.9211 0.9211 0.6407 0.2796 0.2796 0.1084 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87705173 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403955.93290367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.07685137 PAW double counting = 61543.11571809 -59922.41214648 entropy T*S EENTRO = -0.00238531 eigenvalues EBANDS = -2359.05965990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.61562526 eV energy without entropy = -374.61323995 energy(sigma->0) = -374.61483016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) :-0.2801974E+01 (-0.1037165E+00) number of electron 674.0000010 magnetization 53.0512728 augmentation part 200.8199922 magnetization 36.9263543 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.237960 electrons x Angstroem Tr[quadrupol] -14391.495365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001657 eV added-field ion interaction -2.753544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11298E+01 rms(broyden)= 0.11297E+01 rms(prec ) = 0.12024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6522 1.9962 1.0031 1.0031 0.6452 0.1084 0.3099 0.3099 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89711415 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403967.44103030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.55782844 PAW double counting = 61675.93164605 -60056.19393371 entropy T*S EENTRO = -0.01671425 eigenvalues EBANDS = -2344.87435807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.41759879 eV energy without entropy = -377.40088454 energy(sigma->0) = -377.41202737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.4245672E+01 (-0.9819734E-01) number of electron 674.0000010 magnetization 50.3410730 augmentation part 200.7373838 magnetization 33.9488749 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.277676 electrons x Angstroem Tr[quadrupol] -14391.886885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002256 eV added-field ion interaction -4.041600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11203E+01 rms(broyden)= 0.11203E+01 rms(prec ) = 0.12681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 2.0049 1.1567 1.1567 0.6330 0.6330 0.3639 0.2737 0.2737 0.1084 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60845875 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403990.21995019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.05356973 PAW double counting = 61740.17902711 -60120.44100011 entropy T*S EENTRO = 0.00019681 eigenvalues EBANDS = -2322.56542189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.66327087 eV energy without entropy = -381.66346768 energy(sigma->0) = -381.66333647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.6092261E+01 (-0.2503981E+00) number of electron 674.0000010 magnetization 47.3710509 augmentation part 200.3720450 magnetization 31.8121037 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.157350 electrons x Angstroem Tr[quadrupol] -14392.943415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000724 eV added-field ion interaction -2.290249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94596E+00 rms(broyden)= 0.94593E+00 rms(prec ) = 0.10055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 1.9580 1.3954 1.3954 0.9891 0.5879 0.5879 0.1084 0.2804 0.2804 0.2330 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36134106 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404033.73831924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.65825935 PAW double counting = 61660.12312115 -60038.32761072 entropy T*S EENTRO = 0.00476188 eigenvalues EBANDS = -2285.55893468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75553230 eV energy without entropy = -387.76029418 energy(sigma->0) = -387.75711959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.5102118E+01 (-0.1581239E+00) number of electron 674.0000010 magnetization 45.8850526 augmentation part 200.1293744 magnetization 31.0971242 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.066291 electrons x Angstroem Tr[quadrupol] -14393.821415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -0.964875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78517E+00 rms(broyden)= 0.78515E+00 rms(prec ) = 0.82157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 1.9641 1.4012 1.4012 1.1136 0.5649 0.5649 0.1084 0.3602 0.2785 0.2785 0.2433 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68731098 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404067.00313413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.48666490 PAW double counting = 61554.06831816 -59930.42724048 entropy T*S EENTRO = 0.00046722 eigenvalues EBANDS = -2257.39188634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.85765078 eV energy without entropy = -392.85811800 energy(sigma->0) = -392.85780652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.1246401E+01 (-0.3012853E-01) number of electron 674.0000010 magnetization 43.5396697 augmentation part 200.0910961 magnetization 29.0127798 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.092432 electrons x Angstroem Tr[quadrupol] -14394.025956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -0.793790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65351E+00 rms(broyden)= 0.65350E+00 rms(prec ) = 0.67425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7272 1.9441 1.9441 1.0683 1.0683 0.7410 0.7410 0.5649 0.1084 0.2783 0.2783 0.2828 0.2300 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85827457 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404074.34039541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.72509661 PAW double counting = 61534.74249830 -59910.84520062 entropy T*S EENTRO = -0.00282692 eigenvalues EBANDS = -2250.96334741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.10405199 eV energy without entropy = -394.10122507 energy(sigma->0) = -394.10310968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.2501575E+01 (-0.5357766E-01) number of electron 674.0000010 magnetization 40.3891992 augmentation part 200.1017216 magnetization 26.6237442 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.168132 electrons x Angstroem Tr[quadrupol] -14394.036187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000827 eV added-field ion interaction -5.958654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62884E+00 rms(broyden)= 0.62884E+00 rms(prec ) = 0.65681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7443 2.2108 2.2108 0.9154 0.9154 0.9308 0.9308 0.5893 0.1084 0.3634 0.2798 0.2798 0.2572 0.2223 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.69283360 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404077.73097837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.08442175 PAW double counting = 61484.52342602 -59860.15464280 entropy T*S EENTRO = -0.00753526 eigenvalues EBANDS = -2243.73500121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.60562736 eV energy without entropy = -396.59809211 energy(sigma->0) = -396.60311561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) :-0.3006557E+01 (-0.8861881E-01) number of electron 674.0000010 magnetization 39.1346429 augmentation part 200.1003341 magnetization 26.6489714 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.215058 electrons x Angstroem Tr[quadrupol] -14394.292180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001353 eV added-field ion interaction -10.829973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57884E+00 rms(broyden)= 0.57884E+00 rms(prec ) = 0.59569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 2.2146 2.2146 0.9609 0.9609 0.9627 0.9627 0.5252 0.4481 0.1084 0.2817 0.2817 0.2531 0.2531 0.2185 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.82098823 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404082.97529081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.06673694 PAW double counting = 61421.73508774 -59796.77947619 entropy T*S EENTRO = -0.01999476 eigenvalues EBANDS = -2235.18208481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.61218476 eV energy without entropy = -399.59219000 energy(sigma->0) = -399.60551984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.9862969E+00 (-0.1480092E-01) number of electron 674.0000010 magnetization 36.4250083 augmentation part 200.0916949 magnetization 24.5089969 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.209121 electrons x Angstroem Tr[quadrupol] -14394.516473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001279 eV added-field ion interaction -10.530987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54600E+00 rms(broyden)= 0.54600E+00 rms(prec ) = 0.55450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7729 2.3459 2.2397 1.2517 1.2517 1.0124 1.0124 0.5673 0.5179 0.5179 0.1084 0.2792 0.2792 0.3083 0.2522 0.2050 0.2177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.12004863 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404085.10851300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.26918928 PAW double counting = 61419.71842277 -59794.83911618 entropy T*S EENTRO = -0.02306428 eigenvalues EBANDS = -2233.45729775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.59848162 eV energy without entropy = -400.57541734 energy(sigma->0) = -400.59079353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11993 total energy-change (2. order) :-0.2295946E+01 (-0.5405558E-01) number of electron 674.0000010 magnetization 30.7111110 augmentation part 200.0518533 magnetization 19.9220482 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.204521 electrons x Angstroem Tr[quadrupol] -14394.992235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001224 eV added-field ion interaction -9.689141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50925E+00 rms(broyden)= 0.50924E+00 rms(prec ) = 0.52019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 4.0135 2.0293 1.4748 1.4748 0.9606 0.9606 0.7171 0.6174 0.6174 0.1084 0.3334 0.2796 0.2796 0.2655 0.2410 0.2043 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96194992 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404090.21646076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.39628692 PAW double counting = 61427.69497867 -59803.21539947 entropy T*S EENTRO = -0.01668633 eigenvalues EBANDS = -2229.22094565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.89442780 eV energy without entropy = -402.87774147 energy(sigma->0) = -402.88886569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13937 total energy-change (2. order) :-0.4108849E+01 (-0.1768799E+00) number of electron 674.0000010 magnetization 25.8171786 augmentation part 199.9695365 magnetization 17.2799401 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.248665 electrons x Angstroem Tr[quadrupol] -14395.379091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001809 eV added-field ion interaction -11.780454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56593E+00 rms(broyden)= 0.56591E+00 rms(prec ) = 0.60226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 5.9312 2.0961 1.5577 1.5577 0.9590 0.9590 0.7785 0.6475 0.6475 0.4098 0.1084 0.2787 0.2787 0.3158 0.2508 0.2353 0.2056 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.87005208 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404089.51058528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12923709 PAW double counting = 61378.77156955 -59754.65683102 entropy T*S EENTRO = -0.02066017 eigenvalues EBANDS = -2228.30790844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.00327728 eV energy without entropy = -406.98261711 energy(sigma->0) = -406.99639056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13496 total energy-change (2. order) :-0.3084111E+01 (-0.1075054E+00) number of electron 674.0000010 magnetization 21.9343831 augmentation part 199.9435769 magnetization 15.5066117 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.288607 electrons x Angstroem Tr[quadrupol] -14395.411499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002437 eV added-field ion interaction -12.811600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66802E+00 rms(broyden)= 0.66801E+00 rms(prec ) = 0.73451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9995 7.1228 2.1122 1.6107 1.6107 0.9812 0.9812 0.7099 0.6803 0.6803 0.3941 0.1084 0.3352 0.2783 0.2783 0.2511 0.2511 0.2153 0.2056 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.83827775 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404076.09851879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55355849 PAW double counting = 61300.13743730 -59676.06700348 entropy T*S EENTRO = -0.02917620 eigenvalues EBANDS = -2241.14381242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08738846 eV energy without entropy = -410.05821226 energy(sigma->0) = -410.07766306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12149 total energy-change (2. order) :-0.1362901E+01 (-0.4745141E-01) number of electron 674.0000010 magnetization 21.2471234 augmentation part 199.9515655 magnetization 16.5914482 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.303029 electrons x Angstroem Tr[quadrupol] -14395.414113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002686 eV added-field ion interaction -11.643566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63258E+00 rms(broyden)= 0.63257E+00 rms(prec ) = 0.68928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 7.0998 2.1126 1.6080 1.6080 0.9795 0.9795 0.7149 0.6776 0.6776 0.4040 0.1084 0.3340 0.2785 0.2785 0.2515 0.2515 0.2152 0.2055 0.1837 0.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.00606197 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404061.26563820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24966277 PAW double counting = 61252.01350623 -59628.16059037 entropy T*S EENTRO = -0.02415708 eigenvalues EBANDS = -2256.99098365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45028944 eV energy without entropy = -411.42613235 energy(sigma->0) = -411.44223708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.3063336E+00 (-0.2643633E-02) number of electron 674.0000010 magnetization 21.8842629 augmentation part 199.9526622 magnetization 17.5926464 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.301205 electrons x Angstroem Tr[quadrupol] -14395.434409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002654 eV added-field ion interaction -10.674814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63085E+00 rms(broyden)= 0.63085E+00 rms(prec ) = 0.68440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 6.9801 2.1020 1.5837 1.5837 0.9688 0.9688 0.5278 0.6987 0.6746 0.6746 0.3857 0.3857 0.1084 0.2808 0.2808 0.2783 0.2783 0.2339 0.2047 0.2121 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.97484641 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404058.16882322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92936520 PAW double counting = 61247.37470186 -59623.60907208 entropy T*S EENTRO = -0.02127037 eigenvalues EBANDS = -2260.95821977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75662306 eV energy without entropy = -411.73535270 energy(sigma->0) = -411.74953294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.1242087E+00 (-0.8502351E-03) number of electron 674.0000010 magnetization 23.3511327 augmentation part 199.9575282 magnetization 18.6789225 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.298251 electrons x Angstroem Tr[quadrupol] -14395.537276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002602 eV added-field ion interaction -9.680270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61065E+00 rms(broyden)= 0.61065E+00 rms(prec ) = 0.66078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 6.8342 2.0791 1.5148 1.5640 1.5640 0.9701 0.9701 0.6869 0.6869 0.6855 0.4729 0.4729 0.1084 0.2790 0.2790 0.3407 0.3143 0.2503 0.2462 0.2051 0.2127 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96944214 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404061.37233221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05305231 PAW double counting = 61254.83458979 -59631.02372135 entropy T*S EENTRO = -0.02543485 eigenvalues EBANDS = -2258.78985906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.63241432 eV energy without entropy = -411.60697947 energy(sigma->0) = -411.62393604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) : 0.1522564E+00 (-0.2427622E-02) number of electron 674.0000010 magnetization 26.3191633 augmentation part 199.9584854 magnetization 20.7730020 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.297391 electrons x Angstroem Tr[quadrupol] -14395.636129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002587 eV added-field ion interaction -9.652342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58460E+00 rms(broyden)= 0.58460E+00 rms(prec ) = 0.63111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 6.6994 2.7823 2.0522 1.5561 1.5561 0.9874 0.9874 0.6986 0.6873 0.6873 0.5887 0.5887 0.1084 0.3675 0.2791 0.2791 0.3148 0.2489 0.2489 0.2134 0.2059 0.2021 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.99738578 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404066.83190271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24888605 PAW double counting = 61276.39100468 -59652.62244158 entropy T*S EENTRO = -0.02966920 eigenvalues EBANDS = -2253.35526984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48015792 eV energy without entropy = -411.45048872 energy(sigma->0) = -411.47026819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12279 total energy-change (2. order) : 0.8937716E-01 (-0.5894829E-02) number of electron 674.0000010 magnetization 31.8371384 augmentation part 199.9622140 magnetization 24.5990519 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.305358 electrons x Angstroem Tr[quadrupol] -14395.613527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002728 eV added-field ion interaction -11.733056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53464E+00 rms(broyden)= 0.53464E+00 rms(prec ) = 0.57797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 6.7166 6.1730 2.0267 1.5599 1.5599 1.0865 1.0865 0.7379 0.7379 0.7097 0.6496 0.6496 0.4974 0.1084 0.3533 0.2794 0.2794 0.3032 0.2578 0.2420 0.2128 0.2050 0.1768 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.91653064 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404072.06320152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49342811 PAW double counting = 61319.08637534 -59695.63759491 entropy T*S EENTRO = -0.02502514 eigenvalues EBANDS = -2245.88314218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39078076 eV energy without entropy = -411.36575562 energy(sigma->0) = -411.38243905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14992 total energy-change (2. order) : 0.2512403E+00 (-0.2458886E-01) number of electron 674.0000010 magnetization 35.3428537 augmentation part 200.0180383 magnetization 25.7610483 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.309871 electrons x Angstroem Tr[quadrupol] -14395.514660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002809 eV added-field ion interaction -12.830995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60521E+00 rms(broyden)= 0.60519E+00 rms(prec ) = 0.63080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 7.4751 6.5817 2.0225 1.5706 1.5706 1.1015 1.1015 0.7442 0.7442 0.6896 0.6528 0.6528 0.4932 0.1084 0.3618 0.2795 0.2795 0.3044 0.2590 0.2417 0.2130 0.2050 0.1837 0.1722 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.81851019 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404067.45062225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20854781 PAW double counting = 61373.17727219 -59750.53264192 entropy T*S EENTRO = -0.00756592 eigenvalues EBANDS = -2249.07488943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13954044 eV energy without entropy = -411.13197452 energy(sigma->0) = -411.13701847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12685 total energy-change (2. order) : 0.4766212E+00 (-0.5833380E-02) number of electron 674.0000010 magnetization 22.5139609 augmentation part 200.0265119 magnetization 12.3264830 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.317493 electrons x Angstroem Tr[quadrupol] -14395.516077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002949 eV added-field ion interaction -13.146639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75933E+00 rms(broyden)= 0.75933E+00 rms(prec ) = 0.77979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 8.4369 2.5278 2.0709 1.5597 1.5794 1.5794 1.1156 1.1156 0.7976 0.7260 0.7260 0.6365 0.6365 0.5783 0.1084 0.3756 0.2793 0.2793 0.3112 0.2743 0.2543 0.2422 0.2126 0.2050 0.1750 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.50272678 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404068.04115935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96051081 PAW double counting = 61407.12766823 -59784.82455903 entropy T*S EENTRO = 0.00032487 eigenvalues EBANDS = -2248.11028043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.66291921 eV energy without entropy = -410.66324408 energy(sigma->0) = -410.66302750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16032 total energy-change (2. order) :-0.1884923E+01 (-0.5942099E-01) number of electron 674.0000010 magnetization 15.4562464 augmentation part 200.0501043 magnetization 9.2745719 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.263592 electrons x Angstroem Tr[quadrupol] -14395.001347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002033 eV added-field ion interaction -10.128250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50787E+00 rms(broyden)= 0.50784E+00 rms(prec ) = 0.51564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1566 11.2724 2.4388 2.4388 2.0354 1.6305 1.6305 1.1797 1.1797 0.7297 0.7297 0.7035 0.7035 0.6111 0.6111 0.4886 0.1084 0.3435 0.2793 0.2793 0.3050 0.2623 0.2623 0.2417 0.2127 0.2050 0.1752 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.52203189 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404031.99489452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32287092 PAW double counting = 61251.31451647 -59628.27308705 entropy T*S EENTRO = -0.03023980 eigenvalues EBANDS = -2287.13088906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54784225 eV energy without entropy = -412.51760245 energy(sigma->0) = -412.53776232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15148 total energy-change (2. order) : 0.7599500E-01 (-0.2192897E-01) number of electron 674.0000010 magnetization 8.8978220 augmentation part 200.0417203 magnetization 6.1211074 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219163 electrons x Angstroem Tr[quadrupol] -14394.439575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001405 eV added-field ion interaction -8.421118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58095E+00 rms(broyden)= 0.58092E+00 rms(prec ) = 0.59050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 14.3368 2.5446 2.5446 2.0127 1.6487 1.6487 1.2202 1.2202 0.7338 0.7338 0.7430 0.7430 0.5662 0.5662 0.5009 0.1084 0.2794 0.2794 0.3370 0.3370 0.2967 0.2626 0.2051 0.2127 0.2395 0.2395 0.1752 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22979111 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -404001.14373222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08841984 PAW double counting = 61204.79510250 -59581.96157482 entropy T*S EENTRO = -0.01303186 eigenvalues EBANDS = -2319.18867071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47184725 eV energy without entropy = -412.45881540 energy(sigma->0) = -412.46750330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14394 total energy-change (2. order) :-0.9713026E+00 (-0.1647964E-01) number of electron 674.0000010 magnetization 5.1883533 augmentation part 200.0566562 magnetization 4.0023171 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.183016 electrons x Angstroem Tr[quadrupol] -14393.937845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000980 eV added-field ion interaction -4.301956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39079E+00 rms(broyden)= 0.39078E+00 rms(prec ) = 0.40036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 15.8797 2.5492 2.5492 2.0127 1.6511 1.6511 1.2276 1.2276 0.7280 0.7280 0.7399 0.7399 0.5458 0.5458 0.4999 0.1084 0.3766 0.3766 0.2794 0.2794 0.3028 0.2663 0.2423 0.2423 0.2127 0.2051 0.1708 0.1754 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.34937913 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403975.19013882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.93510624 PAW double counting = 61182.55158029 -59560.02763246 entropy T*S EENTRO = 0.01784561 eigenvalues EBANDS = -2348.80113879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.44314990 eV energy without entropy = -413.46099551 energy(sigma->0) = -413.44909844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11999 total energy-change (2. order) :-0.6666131E+00 (-0.4714500E-02) number of electron 674.0000010 magnetization 4.3559918 augmentation part 200.0807885 magnetization 3.5622870 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.172649 electrons x Angstroem Tr[quadrupol] -14393.571020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000872 eV added-field ion interaction -4.058286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24114E+00 rms(broyden)= 0.24114E+00 rms(prec ) = 0.24647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 16.1399 2.5679 2.5679 2.0094 1.6475 1.6475 1.2272 1.2272 0.7238 0.7238 0.7311 0.7311 0.5443 0.5443 0.5184 0.1084 0.3049 0.3049 0.2793 0.2793 0.3211 0.3211 0.2974 0.2639 0.2406 0.2128 0.2050 0.1973 0.1751 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59315630 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403959.70706635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16722882 PAW double counting = 61173.30150075 -59550.92089064 entropy T*S EENTRO = 0.00785730 eigenvalues EBANDS = -2364.27339808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10976300 eV energy without entropy = -414.11762029 energy(sigma->0) = -414.11238210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.5118518E-01 (-0.8218166E-03) number of electron 674.0000010 magnetization 4.4676878 augmentation part 200.0887250 magnetization 3.8548961 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.170557 electrons x Angstroem Tr[quadrupol] -14393.400355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000851 eV added-field ion interaction -4.009109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21312E+00 rms(broyden)= 0.21312E+00 rms(prec ) = 0.21847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 17.4307 2.6892 2.6892 1.8249 1.7227 1.7227 1.2485 1.2485 0.9352 0.9352 0.7502 0.7502 0.6467 0.6467 0.5817 0.5817 0.5279 0.1084 0.2794 0.2794 0.3582 0.3319 0.3022 0.2593 0.2540 0.2423 0.2127 0.2050 0.1752 0.1706 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64235463 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403953.47711932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09072651 PAW double counting = 61180.27900083 -59557.96115243 entropy T*S EENTRO = 0.00425925 eigenvalues EBANDS = -2370.46086654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16094818 eV energy without entropy = -414.16520743 energy(sigma->0) = -414.16236793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11650 total energy-change (2. order) :-0.3454017E+00 (-0.2248629E-02) number of electron 674.0000010 magnetization 3.2912619 augmentation part 200.1140156 magnetization 2.7165080 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.152461 electrons x Angstroem Tr[quadrupol] -14392.891300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000680 eV added-field ion interaction -3.583747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17434E+00 rms(broyden)= 0.17433E+00 rms(prec ) = 0.18188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 19.7130 2.4539 2.4539 2.0948 2.0948 1.4503 1.4503 1.4676 1.0084 1.0084 0.6667 0.6667 0.6939 0.6939 0.5477 0.5477 0.5736 0.5077 0.1084 0.3534 0.2794 0.2794 0.3113 0.2867 0.2549 0.2534 0.2420 0.2127 0.2050 0.1752 0.1708 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06788787 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403935.77288153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63341516 PAW double counting = 61235.03661048 -59613.24139836 entropy T*S EENTRO = 0.00362871 eigenvalues EBANDS = -2387.95546114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50634992 eV energy without entropy = -414.50997863 energy(sigma->0) = -414.50755949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12071 total energy-change (2. order) :-0.4516378E+00 (-0.2878502E-02) number of electron 674.0000010 magnetization 1.9643667 augmentation part 200.1516780 magnetization 1.6449356 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.123044 electrons x Angstroem Tr[quadrupol] -14392.222086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -1.423801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11235E+00 rms(broyden)= 0.11235E+00 rms(prec ) = 0.11707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 21.0210 2.3490 2.3490 2.2607 2.2607 1.5079 1.5079 1.4406 1.0557 1.0557 0.7462 0.7462 0.6621 0.6621 0.6507 0.5740 0.5740 0.4848 0.1084 0.3501 0.3501 0.2793 0.2793 0.3077 0.2741 0.2591 0.2435 0.2461 0.2050 0.2127 0.1752 0.1707 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22807091 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403908.47034844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99241341 PAW double counting = 61274.34243743 -59653.12898714 entropy T*S EENTRO = 0.00001485 eigenvalues EBANDS = -2416.64343769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95798776 eV energy without entropy = -414.95800262 energy(sigma->0) = -414.95799271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11640 total energy-change (2. order) :-0.3880901E+00 (-0.1913701E-02) number of electron 674.0000010 magnetization 1.1540282 augmentation part 200.1700881 magnetization 1.0812670 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.080349 electrons x Angstroem Tr[quadrupol] -14391.519568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -3.566795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11210E+00 rms(broyden)= 0.11210E+00 rms(prec ) = 0.12222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 21.5685 2.3199 2.3199 2.2950 2.2950 1.5401 1.5401 1.4779 1.1018 1.1018 0.8052 0.8052 0.6581 0.6581 0.6614 0.5698 0.5698 0.4448 0.4448 0.1084 0.3573 0.2793 0.2793 0.3126 0.2814 0.2621 0.2489 0.2432 0.2127 0.2050 0.2056 0.1752 0.1708 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08533101 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403890.37536915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51614947 PAW double counting = 61269.39186349 -59648.25967780 entropy T*S EENTRO = -0.00254085 eigenvalues EBANDS = -2432.42368297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34607789 eV energy without entropy = -415.34353704 energy(sigma->0) = -415.34523094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.2263698E+00 (-0.1198471E-02) number of electron 674.0000010 magnetization 1.0459428 augmentation part 200.1768098 magnetization 1.1187014 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052332 electrons x Angstroem Tr[quadrupol] -14391.097648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -3.103782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85794E-01 rms(broyden)= 0.85791E-01 rms(prec ) = 0.94314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 21.8672 2.2928 2.2928 2.2537 2.2537 1.6381 1.5487 1.5487 1.1771 1.1771 0.8586 0.8586 0.6604 0.6604 0.6307 0.5580 0.5580 0.5820 0.5820 0.1084 0.3613 0.3425 0.2794 0.2794 0.3016 0.2836 0.2546 0.2532 0.2421 0.2127 0.2050 0.1752 0.1687 0.1708 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54845209 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403876.93733297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24246162 PAW double counting = 61261.27348385 -59640.06685287 entropy T*S EENTRO = -0.00235342 eigenvalues EBANDS = -2446.35215488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57244768 eV energy without entropy = -415.57009426 energy(sigma->0) = -415.57166321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.1513610E+00 (-0.1243410E-02) number of electron 674.0000010 magnetization 0.9002757 augmentation part 200.1683756 magnetization 0.9593695 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.048742 electrons x Angstroem Tr[quadrupol] -14390.651303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -3.181729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68483E-01 rms(broyden)= 0.68482E-01 rms(prec ) = 0.72474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 22.3784 2.4613 2.4613 2.2503 2.2503 1.8782 1.4020 1.4020 0.9826 0.9826 1.0186 1.0186 0.6823 0.6823 0.6819 0.6352 0.6352 0.5859 0.5859 0.4542 0.1084 0.3568 0.2793 0.2793 0.3204 0.3047 0.2736 0.2571 0.2499 0.2425 0.2127 0.2050 0.1752 0.1706 0.1701 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47051580 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403865.67829795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09501381 PAW double counting = 61253.86680716 -59632.41053936 entropy T*S EENTRO = -0.00272932 eigenvalues EBANDS = -2457.78642773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72380870 eV energy without entropy = -415.72107938 energy(sigma->0) = -415.72289893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11740 total energy-change (2. order) :-0.3147212E-01 (-0.1544960E-02) number of electron 674.0000010 magnetization 0.6933248 augmentation part 200.1607737 magnetization 0.7508687 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.047098 electrons x Angstroem Tr[quadrupol] -14390.086645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -3.074367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60610E-01 rms(broyden)= 0.60608E-01 rms(prec ) = 0.63626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 22.6930 2.5492 2.5492 2.2478 2.2478 2.1089 1.3565 1.3565 1.3184 1.0397 1.0397 0.7456 0.7456 0.7461 0.7461 0.6447 0.6447 0.5780 0.5780 0.5208 0.1084 0.3556 0.3556 0.2793 0.2793 0.3085 0.2867 0.2656 0.2424 0.2551 0.2506 0.2050 0.2127 0.1752 0.1707 0.1695 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57788272 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403849.99454128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05900872 PAW double counting = 61252.57933720 -59630.90472290 entropy T*S EENTRO = -0.00255009 eigenvalues EBANDS = -2473.79154409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75528082 eV energy without entropy = -415.75273073 energy(sigma->0) = -415.75443079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11100 total energy-change (2. order) :-0.6947452E-01 (-0.7158099E-03) number of electron 674.0000010 magnetization 0.6229880 augmentation part 200.1608606 magnetization 0.6974113 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.041844 electrons x Angstroem Tr[quadrupol] -14389.718082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -2.606559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54842E-01 rms(broyden)= 0.54841E-01 rms(prec ) = 0.58078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 22.8598 2.5065 2.5065 2.4844 2.2573 2.2573 1.6198 1.4024 1.4024 1.0694 1.0694 0.8146 0.8146 0.8127 0.6477 0.6477 0.6305 0.6305 0.5565 0.5565 0.4773 0.1084 0.3501 0.3501 0.2793 0.2793 0.3066 0.2823 0.2050 0.2127 0.2572 0.2424 0.2523 0.2484 0.1752 0.1707 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04570464 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403838.18926570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97333929 PAW double counting = 61250.26769475 -59628.48984221 entropy T*S EENTRO = -0.00208949 eigenvalues EBANDS = -2486.15214553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82475535 eV energy without entropy = -415.82266586 energy(sigma->0) = -415.82405885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.7044750E-01 (-0.6821501E-03) number of electron 674.0000010 magnetization 0.5299469 augmentation part 200.1646427 magnetization 0.5904098 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.042561 electrons x Angstroem Tr[quadrupol] -14389.358970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.524269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52075E-01 rms(broyden)= 0.52075E-01 rms(prec ) = 0.57097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 23.0078 3.4765 2.2650 2.2650 2.1902 2.1902 1.8581 1.4613 1.4613 1.1174 1.1174 0.8435 0.8435 0.7940 0.6681 0.6681 0.6662 0.6662 0.5685 0.5685 0.5014 0.1084 0.3693 0.3693 0.2793 0.2793 0.3240 0.3031 0.2811 0.2050 0.2127 0.2538 0.2538 0.2436 0.2436 0.1752 0.1707 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12799311 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403826.65485567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87662384 PAW double counting = 61249.82628822 -59628.00642951 entropy T*S EENTRO = -0.00165770 eigenvalues EBANDS = -2497.78501404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89520284 eV energy without entropy = -415.89354515 energy(sigma->0) = -415.89465028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11848 total energy-change (2. order) :-0.6221083E-01 (-0.8490098E-03) number of electron 674.0000010 magnetization 0.1140520 augmentation part 200.1681162 magnetization 0.1560843 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.054979 electrons x Angstroem Tr[quadrupol] -14388.905316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -3.096724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36883E-01 rms(broyden)= 0.36882E-01 rms(prec ) = 0.40134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 23.2935 4.2264 2.2641 2.2641 2.3363 2.3363 1.8968 1.4134 1.4134 1.0524 1.0524 0.9360 0.9360 0.7773 0.7773 0.7046 0.7046 0.7541 0.5625 0.5625 0.5892 0.4923 0.1084 0.3593 0.3593 0.2793 0.2793 0.3099 0.3037 0.2794 0.2050 0.2127 0.2566 0.2504 0.2427 0.2427 0.1752 0.1707 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55550179 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403813.23124313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78052493 PAW double counting = 61250.77826627 -59628.91755666 entropy T*S EENTRO = -0.00162325 eigenvalues EBANDS = -2510.64313252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95741367 eV energy without entropy = -415.95579042 energy(sigma->0) = -415.95687259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11925 total energy-change (2. order) :-0.1362824E+00 (-0.6849666E-03) number of electron 674.0000010 magnetization -0.3119182 augmentation part 200.1669687 magnetization -0.2378718 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.071150 electrons x Angstroem Tr[quadrupol] -14388.597749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -3.795311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31939E-01 rms(broyden)= 0.31938E-01 rms(prec ) = 0.37050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 23.6209 5.4132 2.2700 2.2700 2.3910 2.3910 1.9408 1.4008 1.4008 1.1630 1.1630 1.0405 1.0405 0.7957 0.7957 0.6736 0.6736 0.6606 0.6606 0.5637 0.5637 0.5174 0.4198 0.1084 0.3693 0.3531 0.2793 0.2793 0.3083 0.2953 0.2788 0.2050 0.2127 0.2565 0.2510 0.2425 0.2425 0.1752 0.1707 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85685522 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403803.70064451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62333456 PAW double counting = 61245.32131255 -59623.37749897 entropy T*S EENTRO = -0.00113858 eigenvalues EBANDS = -2519.53776528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09369611 eV energy without entropy = -416.09255753 energy(sigma->0) = -416.09331658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.6681163E-01 (-0.4034444E-03) number of electron 674.0000010 magnetization -0.3890180 augmentation part 200.1655355 magnetization -0.2651583 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.082972 electrons x Angstroem Tr[quadrupol] -14388.430041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -4.178356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35908E-01 rms(broyden)= 0.35908E-01 rms(prec ) = 0.38253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 23.7780 7.3467 2.2698 2.2698 2.3055 2.3055 2.0497 1.4024 1.4024 1.3824 1.3824 1.0336 1.0336 0.8215 0.8215 0.6768 0.6768 0.6752 0.6393 0.6393 0.5682 0.5682 0.4912 0.1084 0.3756 0.3648 0.2793 0.2793 0.3333 0.3029 0.2955 0.2758 0.2050 0.2127 0.2568 0.2508 0.2424 0.2424 0.1752 0.1707 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47375697 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403798.43123048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54413746 PAW double counting = 61244.55483108 -59622.59500449 entropy T*S EENTRO = -0.00096109 eigenvalues EBANDS = -2524.42788610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16050773 eV energy without entropy = -416.15954665 energy(sigma->0) = -416.16018737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.1017668E+00 (-0.2433339E-03) number of electron 674.0000010 magnetization -0.2673731 augmentation part 200.1651119 magnetization -0.1448424 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.093430 electrons x Angstroem Tr[quadrupol] -14388.317147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -4.426253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27113E-01 rms(broyden)= 0.27113E-01 rms(prec ) = 0.28721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 23.7269 8.6930 2.2628 2.2628 2.4781 2.4781 1.9910 1.4196 1.4196 1.4772 1.4772 1.0335 1.0335 0.8433 0.8433 0.6864 0.6864 0.7006 0.6825 0.6825 0.5645 0.5645 0.5382 0.4550 0.1084 0.3667 0.3667 0.2793 0.2793 0.3232 0.3033 0.2931 0.2758 0.2050 0.2127 0.2565 0.2510 0.2423 0.2423 0.1752 0.1707 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.22580636 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403795.35702300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43638863 PAW double counting = 61252.73896024 -59630.84703451 entropy T*S EENTRO = -0.00128719 eigenvalues EBANDS = -2527.17993392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26227449 eV energy without entropy = -416.26098730 energy(sigma->0) = -416.26184543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.6449902E-01 (-0.9590144E-04) number of electron 674.0000010 magnetization -0.1409776 augmentation part 200.1666756 magnetization -0.0501078 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.101737 electrons x Angstroem Tr[quadrupol] -14388.305099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction -4.516233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16977E-01 rms(broyden)= 0.16977E-01 rms(prec ) = 0.18269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 23.6163 9.6307 2.6464 2.6464 2.2618 2.2618 1.6598 1.6598 1.5843 1.4277 1.4277 1.0317 1.0317 0.8328 0.8328 0.7590 0.7590 0.6854 0.6854 0.7089 0.5633 0.5633 0.5698 0.4653 0.1084 0.3718 0.3718 0.2793 0.2793 0.3435 0.3094 0.2988 0.2899 0.2050 0.2127 0.2726 0.2569 0.2507 0.2424 0.2424 0.1752 0.1707 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13577851 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403794.92298647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37058167 PAW double counting = 61257.51267295 -59635.68179020 entropy T*S EENTRO = -0.00166461 eigenvalues EBANDS = -2527.46121426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32677351 eV energy without entropy = -416.32510890 energy(sigma->0) = -416.32621864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.3875966E-01 (-0.5370003E-04) number of electron 674.0000010 magnetization -0.0919316 augmentation part 200.1676531 magnetization -0.0357139 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.110685 electrons x Angstroem Tr[quadrupol] -14388.336485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction -4.583220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10596E-01 rms(broyden)= 0.10596E-01 rms(prec ) = 0.11370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 23.3562 9.9753 2.6371 2.0017 2.0017 2.0043 2.0043 1.6647 1.6647 1.1073 0.8434 0.8434 0.7826 0.7826 0.6290 0.6290 0.6687 0.6002 0.6002 0.5003 0.3773 0.3711 0.3638 0.3385 0.2979 0.2979 0.1873 0.1669 0.1748 0.1694 0.1707 0.3038 0.2088 0.2175 0.2791 0.2668 0.2668 0.2517 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06873597 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403795.72771619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33497422 PAW double counting = 61258.96927501 -59637.17875739 entropy T*S EENTRO = -0.00195048 eigenvalues EBANDS = -2526.55194322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36553316 eV energy without entropy = -416.36358268 energy(sigma->0) = -416.36488300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.6969375E-02 (-0.1935026E-04) number of electron 674.0000010 magnetization -0.0877863 augmentation part 200.1651779 magnetization -0.0504320 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117685 electrons x Angstroem Tr[quadrupol] -14388.380260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -4.521926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88466E-02 rms(broyden)= 0.88463E-02 rms(prec ) = 0.10717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 23.2251 11.0160 2.7260 2.0082 2.0082 2.0529 2.0529 1.6612 1.6612 1.4413 0.8540 0.8540 0.8826 0.8826 0.6321 0.6321 0.6250 0.6250 0.6027 0.5555 0.3877 0.3877 0.3534 0.3534 0.1789 0.1671 0.1739 0.1710 0.1695 0.3284 0.3033 0.3033 0.3044 0.2051 0.2136 0.2807 0.2666 0.2531 0.2531 0.2417 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.12998323 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403796.97965091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33992133 PAW double counting = 61256.93456221 -59635.11855974 entropy T*S EENTRO = -0.00194886 eigenvalues EBANDS = -2525.39865870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37250254 eV energy without entropy = -416.37055368 energy(sigma->0) = -416.37185292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10489 total energy-change (2. order) :-0.1182770E-01 (-0.1701571E-04) number of electron 674.0000010 magnetization -0.0675246 augmentation part 200.1648808 magnetization -0.0385471 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.123214 electrons x Angstroem Tr[quadrupol] -14388.405782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -4.734386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64003E-02 rms(broyden)= 0.64000E-02 rms(prec ) = 0.67788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 23.1226 11.5774 2.0266 2.0266 2.7340 2.1786 2.1786 1.6711 1.6711 1.6109 0.8526 0.8526 0.9178 0.9178 0.6421 0.6421 0.6564 0.6564 0.5691 0.5691 0.4643 0.3811 0.3811 0.3516 0.3516 0.1584 0.1759 0.1675 0.1712 0.1695 0.3176 0.3176 0.2060 0.2131 0.3049 0.2888 0.2786 0.2670 0.2516 0.2516 0.2384 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91748406 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403798.09283337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33456364 PAW double counting = 61255.90939355 -59634.10107735 entropy T*S EENTRO = -0.00197544 eigenvalues EBANDS = -2524.07173423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38433024 eV energy without entropy = -416.38235480 energy(sigma->0) = -416.38367176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8628 total energy-change (2. order) :-0.2822749E-02 (-0.6377537E-05) number of electron 674.0000010 magnetization -0.0394797 augmentation part 200.1654144 magnetization -0.0172147 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.127111 electrons x Angstroem Tr[quadrupol] -14388.439222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction -4.504863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49592E-02 rms(broyden)= 0.49590E-02 rms(prec ) = 0.53088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 23.0850 11.8473 2.0743 2.0743 2.5687 2.2230 2.2230 1.7873 1.6519 1.6519 0.9776 0.9776 0.8531 0.8531 0.6935 0.6935 0.6593 0.6593 0.6004 0.6004 0.4952 0.4196 0.1523 0.3794 0.3686 0.3493 0.3493 0.1758 0.1674 0.1711 0.1695 0.3070 0.3070 0.3048 0.2060 0.2131 0.2835 0.2714 0.2662 0.2381 0.2499 0.2483 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14697871 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403798.64523650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33405473 PAW double counting = 61255.48862147 -59633.68852692 entropy T*S EENTRO = -0.00197177 eigenvalues EBANDS = -2523.74292160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38715298 eV energy without entropy = -416.38518121 energy(sigma->0) = -416.38649573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8061 total energy-change (2. order) :-0.1713288E-02 (-0.4301927E-05) number of electron 674.0000010 magnetization -0.0118710 augmentation part 200.1661043 magnetization 0.0031307 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.130722 electrons x Angstroem Tr[quadrupol] -14388.474073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000500 eV added-field ion interaction -4.242817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34498E-02 rms(broyden)= 0.34496E-02 rms(prec ) = 0.39459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 23.0320 12.0011 2.6687 2.6687 2.0787 2.0787 1.9388 1.9388 1.5922 1.5922 1.1095 0.8523 0.8523 0.8191 0.8191 0.8076 0.6244 0.6244 0.6646 0.6646 0.5792 0.4711 0.3887 0.3887 0.3576 0.3576 0.1607 0.1759 0.1676 0.1696 0.1709 0.3370 0.3044 0.3044 0.3042 0.2067 0.2135 0.2818 0.2667 0.2667 0.2379 0.2495 0.2495 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.40899745 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403799.24538008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33402007 PAW double counting = 61255.49233924 -59633.70462434 entropy T*S EENTRO = -0.00198292 eigenvalues EBANDS = -2523.39408460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38886627 eV energy without entropy = -416.38688335 energy(sigma->0) = -416.38820530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7729 total energy-change (2. order) :-0.1202848E-02 (-0.3037466E-05) number of electron 674.0000010 magnetization -0.0036156 augmentation part 200.1661296 magnetization 0.0036703 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.134191 electrons x Angstroem Tr[quadrupol] -14388.517259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction -3.955037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21858E-02 rms(broyden)= 0.21855E-02 rms(prec ) = 0.25402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 16.8121 12.0878 2.6896 1.8337 1.8337 2.2514 2.2514 1.6723 1.1993 1.0765 1.0765 0.8960 0.8960 0.6781 0.6781 0.6369 0.6369 0.5408 0.4795 0.4262 0.3822 0.3822 0.3864 0.3864 0.3425 0.1620 0.1750 0.1672 0.1696 0.1706 0.2152 0.3135 0.2932 0.2866 0.2789 0.2699 0.2418 0.2418 0.2505 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69675094 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403800.17249930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33638045 PAW double counting = 61255.36962685 -59633.58937613 entropy T*S EENTRO = -0.00200118 eigenvalues EBANDS = -2522.75079964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39006912 eV energy without entropy = -416.38806794 energy(sigma->0) = -416.38940206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6552 total energy-change (2. order) :-0.2754392E-03 (-0.1063310E-05) number of electron 674.0000010 magnetization 0.0021368 augmentation part 200.1652614 magnetization 0.0063719 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.135819 electrons x Angstroem Tr[quadrupol] -14388.550923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000540 eV added-field ion interaction -3.597777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15920E-02 rms(broyden)= 0.15917E-02 rms(prec ) = 0.19970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 16.9097 12.2739 3.1629 1.8394 1.8394 2.4876 2.3315 1.5950 1.2138 1.1585 1.1585 0.9049 0.9049 0.6669 0.6669 0.6817 0.6817 0.5907 0.5212 0.4367 0.3980 0.3980 0.3874 0.3874 0.1573 0.1750 0.1672 0.1695 0.1707 0.3432 0.3259 0.2152 0.3064 0.2956 0.2864 0.2772 0.2690 0.2419 0.2419 0.2505 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05399822 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403800.77670504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33992960 PAW double counting = 61254.98221983 -59633.19459327 entropy T*S EENTRO = -0.00199275 eigenvalues EBANDS = -2522.51505005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39034456 eV energy without entropy = -416.38835181 energy(sigma->0) = -416.38968031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6962 total energy-change (2. order) :-0.8817093E-03 (-0.1234066E-05) number of electron 674.0000010 magnetization -0.0128344 augmentation part 200.1648050 magnetization -0.0114183 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.139611 electrons x Angstroem Tr[quadrupol] -14388.335029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction -8.280207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20092E-02 rms(broyden)= 0.20089E-02 rms(prec ) = 0.27875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 16.6066 12.2456 3.5202 2.5750 1.8827 1.8827 2.2732 1.5020 1.5020 1.1042 0.9154 0.9154 0.9572 0.9572 0.7889 0.6569 0.6569 0.5824 0.5824 0.4775 0.1207 0.4478 0.3867 0.3867 0.3843 0.3843 0.3457 0.1751 0.1672 0.1706 0.1695 0.2147 0.3208 0.3006 0.2954 0.2850 0.2761 0.2695 0.2504 0.2415 0.2415 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.37153722 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403801.64892477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34278084 PAW double counting = 61254.68447347 -59632.89804317 entropy T*S EENTRO = -0.00200557 eigenvalues EBANDS = -2516.96289320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39122627 eV energy without entropy = -416.38922070 energy(sigma->0) = -416.39055775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6463 total energy-change (2. order) :-0.5310072E-03 (-0.5086555E-06) number of electron 674.0000010 magnetization -0.0140208 augmentation part 200.1648449 magnetization -0.0098895 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.141976 electrons x Angstroem Tr[quadrupol] -14388.233036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction -10.538477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19870E-02 rms(broyden)= 0.19868E-02 rms(prec ) = 0.27517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 16.5591 12.2445 3.8670 2.5631 1.8838 1.8838 2.2400 1.6239 1.6239 1.1564 0.9109 0.9109 0.9271 0.8851 0.8851 0.6630 0.6630 0.6196 0.6196 0.5062 0.1253 0.4375 0.4218 0.4218 0.3865 0.3865 0.3518 0.3518 0.1751 0.1672 0.1707 0.1695 0.2147 0.3144 0.3009 0.2953 0.2850 0.2757 0.2682 0.2507 0.2395 0.2442 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.11324824 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403801.94448341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34324463 PAW double counting = 61254.47114776 -59632.68542583 entropy T*S EENTRO = -0.00200024 eigenvalues EBANDS = -2514.40933734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39175728 eV energy without entropy = -416.38975704 energy(sigma->0) = -416.39109053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4810 total energy-change (2. order) :-0.2750458E-03 (-0.2352253E-06) number of electron 674.0000010 magnetization -0.0034257 augmentation part 200.1648798 magnetization 0.0008156 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.142761 electrons x Angstroem Tr[quadrupol] -14388.194420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -11.448671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10952E-02 rms(broyden)= 0.10947E-02 rms(prec ) = 0.12712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 16.7524 12.2792 4.2972 2.6205 1.8389 1.8389 2.1635 1.8038 1.5490 1.5490 1.1261 0.9083 0.9083 0.8636 0.8636 0.7926 0.6413 0.6413 0.5905 0.5402 0.5402 0.0833 0.4595 0.3977 0.3977 0.3892 0.3892 0.1750 0.1672 0.1706 0.1695 0.3469 0.3469 0.2150 0.2369 0.2424 0.2424 0.2507 0.2683 0.2753 0.2824 0.2894 0.3026 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.20304748 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.12895251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34356479 PAW double counting = 61254.39758707 -59632.61210741 entropy T*S EENTRO = -0.00199789 eigenvalues EBANDS = -2513.31502276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39203232 eV energy without entropy = -416.39003444 energy(sigma->0) = -416.39136636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6474 total energy-change (2. order) :-0.3394332E-03 (-0.5336130E-06) number of electron 674.0000010 magnetization -0.0042863 augmentation part 200.1649468 magnetization -0.0023133 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.142448 electrons x Angstroem Tr[quadrupol] -14388.222669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000594 eV added-field ion interaction -10.998525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20722E-02 rms(broyden)= 0.20719E-02 rms(prec ) = 0.29856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 10.9313 10.9313 3.4115 2.4911 1.7087 1.7087 2.1250 1.6684 1.6684 0.9459 0.9459 0.7278 0.7278 0.8684 0.8232 0.8232 0.6961 0.6139 0.6139 0.0410 0.5192 0.4600 0.4005 0.3770 0.1748 0.1671 0.1705 0.1695 0.3391 0.3391 0.3286 0.3096 0.2958 0.2928 0.2338 0.2765 0.2703 0.2511 0.2426 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.65319651 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.41498760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34408950 PAW double counting = 61254.35536047 -59632.56973923 entropy T*S EENTRO = -0.00199456 eigenvalues EBANDS = -2513.48014575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39237175 eV energy without entropy = -416.39037720 energy(sigma->0) = -416.39170690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4570 total energy-change (2. order) :-0.3961492E-04 (-0.1161156E-06) number of electron 674.0000010 magnetization -0.0073977 augmentation part 200.1649136 magnetization -0.0050837 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.142208 electrons x Angstroem Tr[quadrupol] -14388.242677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction -10.555756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14732E-02 rms(broyden)= 0.14729E-02 rms(prec ) = 0.21223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 11.1917 11.1917 3.4121 1.7130 1.7130 2.4096 2.3354 1.6501 1.6501 1.0080 1.0080 0.8447 0.8447 0.7307 0.7307 0.7751 0.7243 0.6105 0.6105 0.0431 0.5105 0.4633 0.4399 0.1749 0.1671 0.1705 0.1695 0.3817 0.3633 0.3411 0.3411 0.3166 0.3074 0.2316 0.2947 0.2899 0.2761 0.2702 0.2412 0.2433 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.09596681 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.42306303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34408251 PAW double counting = 61254.34966247 -59632.56410044 entropy T*S EENTRO = -0.00199204 eigenvalues EBANDS = -2513.91481655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39241137 eV energy without entropy = -416.39041933 energy(sigma->0) = -416.39174736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2717 total energy-change (2. order) :-0.3581124E-04 (-0.1416447E-07) number of electron 674.0000010 magnetization -0.0075479 augmentation part 200.1649327 magnetization -0.0046108 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.142432 electrons x Angstroem Tr[quadrupol] -14388.241527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -10.572315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98397E-03 rms(broyden)= 0.98344E-03 rms(prec ) = 0.13476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 11.3806 11.3806 3.4138 2.4946 2.4946 1.7429 1.7429 1.7706 1.4947 1.1314 1.1314 0.7177 0.7177 0.8160 0.8160 0.7527 0.7527 0.6268 0.6268 0.0374 0.6181 0.5722 0.4633 0.1748 0.1671 0.1705 0.1696 0.3785 0.3735 0.3429 0.3429 0.2182 0.3293 0.3108 0.2982 0.2939 0.2861 0.2732 0.2706 0.2514 0.2414 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.07940635 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.43193120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34398731 PAW double counting = 61254.31290924 -59632.52709990 entropy T*S EENTRO = -0.00199189 eigenvalues EBANDS = -2513.88957600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39244718 eV energy without entropy = -416.39045529 energy(sigma->0) = -416.39178322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1213408E-03 (-0.3356734E-07) number of electron 674.0000010 magnetization -0.0048572 augmentation part 200.1649287 magnetization -0.0020344 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.142328 electrons x Angstroem Tr[quadrupol] -14388.262024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -10.139952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82056E-03 rms(broyden)= 0.81993E-03 rms(prec ) = 0.10859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 11.5580 11.5580 3.5905 2.6112 2.6112 1.7495 1.7495 1.9741 1.4455 1.1919 1.1919 0.7178 0.7178 0.8568 0.8568 0.7911 0.7911 0.6282 0.6282 0.6635 0.0356 0.5590 0.4723 0.4284 0.1888 0.1740 0.1670 0.1701 0.1690 0.3812 0.3737 0.3380 0.3380 0.3212 0.3104 0.2413 0.2433 0.2530 0.2530 0.2945 0.2909 0.2760 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51176995 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.48517883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34399352 PAW double counting = 61254.31158661 -59632.52552847 entropy T*S EENTRO = -0.00199439 eigenvalues EBANDS = -2514.26906582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39256852 eV energy without entropy = -416.39057414 energy(sigma->0) = -416.39190373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3983 total energy-change (2. order) :-0.1795216E-03 (-0.9294886E-07) number of electron 674.0000010 magnetization -0.0058747 augmentation part 200.1648714 magnetization -0.0039473 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.142372 electrons x Angstroem Tr[quadrupol] -14388.282980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -9.718319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66547E-03 rms(broyden)= 0.66470E-03 rms(prec ) = 0.90025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 11.7245 11.7245 3.6356 2.6445 2.6445 1.7450 1.7450 2.0577 1.3907 1.3907 1.2792 0.9063 0.9063 0.7053 0.7053 0.8001 0.8001 0.6353 0.6353 0.6730 0.5628 0.5628 0.0355 0.4492 0.3806 0.3676 0.3578 0.3304 0.3304 0.1873 0.1738 0.1671 0.1698 0.1698 0.3073 0.3095 0.2937 0.2869 0.2730 0.2701 0.2511 0.2479 0.2410 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.93340279 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.59404304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34421250 PAW double counting = 61254.31362543 -59632.52745794 entropy T*S EENTRO = -0.00199261 eigenvalues EBANDS = -2514.58234408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39274804 eV energy without entropy = -416.39075543 energy(sigma->0) = -416.39208384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3653 total energy-change (2. order) :-0.1272808E-03 (-0.6229717E-07) number of electron 674.0000010 magnetization -0.0049325 augmentation part 200.1648357 magnetization -0.0029876 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.142218 electrons x Angstroem Tr[quadrupol] -14388.302532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction -9.283486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46919E-03 rms(broyden)= 0.46809E-03 rms(prec ) = 0.55154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 12.1598 4.3116 4.3116 2.5170 2.5170 2.2261 1.5369 1.4945 0.9808 0.9808 0.7745 0.7745 0.9734 0.9189 0.8104 0.8104 0.6378 0.6088 0.6088 0.0236 0.4511 0.4511 0.4022 0.3984 0.1843 0.1717 0.1695 0.1669 0.3641 0.3553 0.3190 0.3077 0.3012 0.2338 0.2879 0.2495 0.2421 0.2626 0.2687 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.36823735 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.62990349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34422417 PAW double counting = 61254.29064826 -59632.50438028 entropy T*S EENTRO = -0.00199416 eigenvalues EBANDS = -2514.98155608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39287532 eV energy without entropy = -416.39088117 energy(sigma->0) = -416.39221061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2818 total energy-change (2. order) :-0.3425819E-04 (-0.1828202E-07) number of electron 674.0000010 magnetization -0.0041999 augmentation part 200.1648508 magnetization -0.0026082 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.141967 electrons x Angstroem Tr[quadrupol] -14388.322580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction -8.843559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46348E-03 rms(broyden)= 0.46237E-03 rms(prec ) = 0.58848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 12.1600 4.8044 4.8044 3.0799 2.2322 1.9294 1.8383 1.8383 0.9833 0.9833 1.0868 0.7704 0.7704 0.8979 0.8215 0.7898 0.0238 0.6576 0.6371 0.5916 0.5916 0.4288 0.4288 0.1813 0.1717 0.1696 0.1669 0.4024 0.3944 0.3524 0.3524 0.2326 0.3170 0.3078 0.2987 0.2882 0.2494 0.2421 0.2597 0.2686 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.80816608 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.63320504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34412562 PAW double counting = 61254.27128511 -59632.48507679 entropy T*S EENTRO = -0.00199438 eigenvalues EBANDS = -2515.41805908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39290958 eV energy without entropy = -416.39091520 energy(sigma->0) = -416.39224479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3661 total energy-change (2. order) :-0.8555731E-04 (-0.6597209E-07) number of electron 674.0000010 magnetization -0.0022754 augmentation part 200.1648476 magnetization -0.0009021 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.141695 electrons x Angstroem Tr[quadrupol] -14388.341155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000587 eV added-field ion interaction -8.403847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30614E-03 rms(broyden)= 0.30445E-03 rms(prec ) = 0.34341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 12.1663 5.0609 5.0609 3.0834 2.2578 2.0641 2.0641 1.7623 1.0001 1.0001 1.0631 0.7895 0.7895 0.9105 0.8375 0.8375 0.7955 0.6320 0.6086 0.6086 0.0240 0.4279 0.4279 0.1812 0.1717 0.1697 0.1669 0.4022 0.3941 0.2153 0.3528 0.3528 0.2432 0.2491 0.2553 0.3187 0.2876 0.2876 0.2691 0.2785 0.3005 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24788067 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.63282178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34400907 PAW double counting = 61254.28863986 -59632.50243543 entropy T*S EENTRO = -0.00199323 eigenvalues EBANDS = -2515.85812322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39299514 eV energy without entropy = -416.39100191 energy(sigma->0) = -416.39233073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.5787819E-04 (-0.4656741E-07) number of electron 674.0000010 magnetization -0.0025245 augmentation part 200.1648235 magnetization -0.0017224 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.141470 electrons x Angstroem Tr[quadrupol] -14388.382293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction -7.546320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21290E-03 rms(broyden)= 0.21047E-03 rms(prec ) = 0.24146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 12.2516 5.2382 5.2382 3.3779 2.2586 2.1396 2.1396 1.7477 0.9813 0.9813 1.2273 1.0543 0.8387 0.8387 0.9184 0.8093 0.7945 0.0217 0.5998 0.5998 0.6270 0.6031 0.4128 0.4128 0.4076 0.4008 0.1796 0.1717 0.1697 0.1669 0.1996 0.3549 0.3549 0.2301 0.3194 0.3109 0.2439 0.2505 0.2553 0.2909 0.2964 0.2737 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.10540938 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.65843829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34409138 PAW double counting = 61254.28995910 -59632.50378301 entropy T*S EENTRO = -0.00199236 eigenvalues EBANDS = -2516.69014812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39305302 eV energy without entropy = -416.39106066 energy(sigma->0) = -416.39238890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2857 total energy-change (2. order) :-0.3932048E-04 (-0.2078157E-07) number of electron 674.0000010 magnetization -0.0018601 augmentation part 200.1648265 magnetization -0.0010862 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.141265 electrons x Angstroem Tr[quadrupol] -14388.402037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction -7.113891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19400E-03 rms(broyden)= 0.19134E-03 rms(prec ) = 0.21654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 12.2887 5.4135 5.4135 3.4972 2.2127 2.2127 2.1207 1.6551 1.6551 1.0130 1.0130 1.0345 0.8073 0.8073 0.9184 0.7878 0.7522 0.7341 0.6299 0.6075 0.6075 0.0256 0.4048 0.4048 0.4500 0.3922 0.3922 0.1871 0.1790 0.1669 0.1697 0.1716 0.3532 0.2331 0.3278 0.3183 0.2432 0.2506 0.3044 0.2991 0.2903 0.2655 0.2741 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53784009 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.65091146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34401557 PAW double counting = 61254.28164976 -59632.49545152 entropy T*S EENTRO = -0.00199284 eigenvalues EBANDS = -2517.13009085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39309234 eV energy without entropy = -416.39109950 energy(sigma->0) = -416.39242806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.1784841E-04 (-0.1484988E-07) number of electron 674.0000010 magnetization -0.0005989 augmentation part 200.1648228 magnetization -0.0000488 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.141146 electrons x Angstroem Tr[quadrupol] -14388.422306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction -6.686751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12109E-03 rms(broyden)= 0.11678E-03 rms(prec ) = 0.12386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 12.0078 5.3687 5.0187 3.3861 2.4321 2.1594 1.5896 1.5896 1.6651 0.9730 0.9145 0.7522 0.7522 0.7995 0.7995 0.7672 0.6719 0.0281 0.6023 0.4860 0.4860 0.4912 0.1692 0.1669 0.1791 0.1908 0.3938 0.3938 0.3920 0.2372 0.2419 0.2563 0.3253 0.3253 0.3190 0.2648 0.2714 0.2910 0.2948 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.96498113 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.64573853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34398449 PAW double counting = 61254.28608773 -59632.49993152 entropy T*S EENTRO = -0.00199339 eigenvalues EBANDS = -2517.56234900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39311019 eV energy without entropy = -416.39111680 energy(sigma->0) = -416.39244572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2693 total energy-change (2. order) :-0.1236705E-04 (-0.1555259E-07) number of electron 674.0000010 magnetization -0.0006713 augmentation part 200.1648166 magnetization -0.0004638 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.141027 electrons x Angstroem Tr[quadrupol] -14388.464114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -5.839598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74133E-04 rms(broyden)= 0.66860E-04 rms(prec ) = 0.84931E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 12.0077 5.7457 5.0910 3.3896 2.4449 2.2251 1.6286 1.6286 1.6653 0.7616 0.7616 0.9711 0.9105 0.8275 0.8275 0.7933 0.6996 0.0326 0.6362 0.5586 0.4305 0.4305 0.4914 0.4294 0.3908 0.1692 0.1669 0.1773 0.1908 0.3469 0.3275 0.3275 0.3290 0.2380 0.2413 0.2581 0.2642 0.2714 0.3000 0.2909 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81213452 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.64334011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34396963 PAW double counting = 61254.29798998 -59632.51188181 entropy T*S EENTRO = -0.00199386 eigenvalues EBANDS = -2518.41184980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39312255 eV energy without entropy = -416.39112869 energy(sigma->0) = -416.39245793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2518 total energy-change (2. order) :-0.8333744E-05 (-0.1107140E-07) number of electron 674.0000010 magnetization -0.0006713 augmentation part 200.1648166 magnetization -0.0004638 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.140922 electrons x Angstroem Tr[quadrupol] -14388.612944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000581 eV added-field ion interaction -2.892056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75967790 Ewald energy TEWEN = 353878.77121559 -Hartree energ DENC = -403802.64327852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34395569 PAW double counting = 61254.29726877 -59632.51115352 entropy T*S EENTRO = -0.00199413 eigenvalues EBANDS = -2521.35945598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39313089 eV energy without entropy = -416.39113676 energy(sigma->0) = -416.39246618 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72177 E6 (eV) : -19.9452 E8 (eV) : -17.7766 % E8 : 47.13 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 389387.72077388779.04770************ -351.41167 -183.80356 -15.22212 Hartree399651.11982399186.13443************ -265.97108 -156.91927 28.68084 E(xc) -2990.49032 -2990.85176 -3009.23660 -0.35161 -0.25329 -0.18584 Local ************************807158.90403 605.71313 336.59477 -19.78866 n-local 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-.125E+02 -.843E-04 -.652E-04 -.108E-02 ----------------------------------------------------------------------------------------------- -.794E+02 -.584E+02 0.117E+02 0.341E-12 -.227E-12 0.819E-11 0.794E+02 0.584E+02 -.119E+02 0.930E-04 0.153E-05 0.247E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00228 6.36577 0.01920 0.000502 -0.001791 -0.006236 9.61921 8.76640 0.01615 -0.001711 -0.001511 -0.000806 8.23252 6.36684 0.01689 0.001326 -0.000746 -0.004490 6.84468 8.76696 0.02471 0.002832 -0.001610 -0.003876 12.38786 3.96447 0.02060 0.002574 -0.001173 -0.003465 11.00432 1.56243 0.03032 0.001378 -0.000109 0.000397 9.61802 3.96431 0.02065 0.000916 -0.000872 -0.006970 2.68903 1.56604 0.02091 0.001117 -0.001708 -0.004959 15.16053 8.76623 0.03020 0.003730 -0.000599 -0.002128 13.77253 6.36723 0.01590 0.002725 -0.001841 -0.001478 12.38778 8.76588 0.02313 0.002924 -0.001452 -0.000161 5.45931 6.36617 0.01458 0.003848 0.001916 -0.003987 8.23123 1.56258 0.02599 0.002383 0.000389 -0.002449 6.84665 3.96370 0.01909 0.003652 -0.000817 -0.009949 5.46025 1.56301 0.02494 0.000215 -0.001677 -0.007455 4.07376 3.96413 0.01516 -0.000948 -0.000710 -0.010505 12.38827 7.16113 2.31668 0.001217 -0.001176 -0.006898 11.00386 4.75791 2.31541 -0.001166 0.001155 -0.006769 9.61835 7.16439 2.31309 0.002956 -0.004765 -0.004392 13.77500 4.76057 2.30812 0.001997 -0.002805 -0.006660 11.00379 9.56117 2.32304 0.002433 0.003757 -0.008568 4.07747 2.36178 2.31817 -0.000062 0.004167 -0.003468 8.23485 9.56633 2.31326 -0.003873 -0.005557 -0.001127 12.39395 2.35896 2.32268 -0.005966 0.002353 -0.002920 8.23222 4.76056 2.31028 -0.002832 -0.001014 -0.003011 6.84462 7.16160 2.31224 0.001451 -0.005129 0.000167 5.45915 4.75977 2.30555 -0.001283 -0.002339 -0.014653 15.16069 7.15936 2.31547 0.001974 0.001227 -0.005393 9.61927 2.35651 2.32070 -0.001368 0.005863 -0.001375 13.77398 9.56091 2.32564 0.002199 0.000789 -0.002423 6.84596 2.35938 2.32050 0.000753 0.002509 -0.010799 16.54776 9.55577 2.33315 0.000444 0.004721 -0.007899 5.46144 3.15395 4.57128 0.004738 -0.000514 -0.010557 4.07024 5.55427 4.55371 -0.006495 -0.001050 -0.008313 2.68582 3.15373 4.57541 -0.007480 -0.001945 -0.014064 12.38464 5.55150 4.56730 -0.003598 0.004119 -0.008675 6.84669 0.75719 4.58549 -0.001344 -0.002200 -0.011959 11.00289 7.95766 4.57885 0.003835 -0.000518 -0.010493 4.07340 0.75844 4.58071 -0.000855 -0.001828 -0.009073 13.77415 7.96187 4.57581 0.001350 0.005025 -0.007018 9.62077 5.55445 4.56555 0.000724 -0.000116 -0.017247 8.23905 3.15270 4.56985 -0.008123 -0.003116 -0.021028 6.84657 5.55586 4.55619 -0.008203 -0.001893 -0.014978 11.00500 3.14849 4.57784 -0.000792 0.000888 -0.015009 8.23182 7.96862 4.56300 -0.002404 0.006506 -0.017570 1.30116 0.75557 4.58417 -0.002507 -0.000863 -0.006718 5.45977 7.95185 4.58748 -0.000085 0.007439 -0.016603 9.61857 0.75359 4.58892 0.002407 0.002609 -0.011264 6.84837 3.94007 6.84334 -0.011110 -0.013060 -0.059856 5.45753 1.54633 6.88300 -0.004981 -0.012880 -0.012937 4.05638 3.94180 6.84195 -0.011359 -0.003624 -0.013833 8.23142 1.54977 6.88637 0.002642 -0.007015 -0.020754 5.45475 6.34941 6.84513 -0.004157 0.021082 -0.024612 15.15464 8.75502 6.88964 -0.001091 0.000596 -0.012067 13.75435 6.36039 6.84135 -0.005952 -0.003901 -0.006848 12.38486 8.75691 6.88431 -0.004873 -0.000171 -0.013107 2.68099 1.54612 6.88313 -0.000512 0.000347 -0.018263 12.37838 3.95086 6.87532 0.008102 0.002381 -0.009386 10.99856 1.55052 6.88891 0.005251 -0.002443 -0.016510 9.62182 3.94820 6.86914 0.015704 0.015691 -0.026453 9.61626 8.75689 6.87700 0.002059 0.003201 -0.005842 8.24315 6.36921 6.82978 0.039504 0.022038 0.008851 6.84722 8.75639 6.88042 -0.006379 0.000020 -0.004436 11.00137 6.35431 6.87451 -0.010471 -0.002650 0.006634 8.33254 3.68292 9.77134 0.474255 -1.671634 -0.069962 8.28414 5.49818 8.86188 -0.678415 -0.282171 0.707993 5.56144 4.89348 9.56473 -0.315849 0.101902 -0.208763 4.70149 6.17178 9.55808 -0.207509 -0.131119 -0.039689 7.56515 4.99757 9.41778 0.886877 0.542309 0.419070 4.69322 5.24433 9.24018 0.390303 0.205658 0.414569 8.50407 3.23912 10.71565 -0.358377 1.136720 -0.440162 6.42128 4.41660 11.57420 -0.300683 -0.197463 0.547821 7.81445 4.61416 11.25661 0.099517 0.274199 -0.746190 ----------------------------------------------------------------------------------- total drift: -0.000288 0.000031 -0.003843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1148982983 eV energy without entropy= -454.1129041697 energy(sigma->0) = -454.11423359 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 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 7.836 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 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 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 7.838 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 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.837 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.370 0.214 7.215 7.800 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 0.364 0.216 7.209 7.789 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 0.377 0.217 7.209 7.802 61 0.376 0.216 7.201 7.793 62 0.383 0.226 7.215 7.824 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.080 0.748 0.364 2.192 66 1.098 0.607 0.302 2.008 67 1.148 0.637 0.344 2.129 68 1.173 0.622 0.348 2.143 69 0.153 0.623 0.000 0.776 70 0.148 0.637 0.000 0.785 71 0.153 0.625 0.000 0.778 72 0.154 0.626 0.000 0.780 73 0.530 0.675 0.089 1.293 -------------------------------------------------- tot 29.32 21.41 462.30 513.03 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): 5989.852 User time (sec): 4884.863 System time (sec): 1104.989 Elapsed time (sec): 5994.290 Maximum memory used (kb): 217780. Average memory used (kb): N/A Minor page faults: 163897 Major page faults: 0 Voluntary context switches: 2962