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 2024.09.18 09:00:27 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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.411 0.913 0.001- 1 2.77 4 2.77 3 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 14 2.77 1 2.77 7 2.77 2 2.77 4 2.77 12 2.77 25 2.80 19 2.80 26 2.80 4 0.161 0.913 0.001- 8 2.77 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.80 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 7 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.80 20 2.80 6 0.911 0.163 0.001- 13 2.77 4 2.77 8 2.77 9 2.77 7 2.77 5 2.77 29 2.80 32 2.80 24 2.81 7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 4 2.77 10 2.77 11 2.77 30 2.79 32 2.79 28 2.80 10 0.911 0.663 0.001- 12 2.77 9 2.77 11 2.77 16 2.77 1 2.77 5 2.77 17 2.79 28 2.80 20 2.80 11 0.661 0.913 0.001- 13 2.77 1 2.77 10 2.77 15 2.77 9 2.77 2 2.77 21 2.80 30 2.80 17 2.80 12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 14 2.77 3 2.77 28 2.79 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 5 2.77 12 2.77 10 2.77 14 2.77 8 2.77 15 2.77 20 2.80 22 2.80 27 2.80 17 0.745 0.746 0.080- 40 2.75 38 2.76 36 2.76 18 2.77 28 2.77 20 2.77 30 2.77 19 2.77 21 2.77 10 2.79 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.76 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77 25 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 25 2.77 18 2.77 17 2.77 26 2.77 3 2.80 1 2.80 2 2.80 20 0.995 0.496 0.080- 36 2.75 34 2.75 28 2.77 27 2.77 22 2.77 35 2.77 24 2.77 17 2.77 18 2.77 16 2.80 10 2.80 5 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.244 0.247 0.080- 35 2.76 39 2.76 33 2.76 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77 16 2.80 15 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.80 8 2.80 2 2.80 24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.81 25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 18 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.746 0.080- 45 2.76 47 2.76 43 2.77 32 2.77 25 2.77 27 2.77 28 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.75 43 2.76 33 2.76 28 2.77 20 2.77 22 2.77 26 2.77 31 2.77 25 2.77 12 2.80 16 2.80 14 2.80 28 0.995 0.746 0.080- 40 2.75 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 12 2.79 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 28 2.77 31 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 42 2.75 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.78 30 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 30 2.77 28 2.77 23 2.77 29 2.78 24 2.78 9 2.79 4 2.80 6 2.80 33 0.328 0.329 0.158- 31 2.76 22 2.76 35 2.76 27 2.76 43 2.77 34 2.77 37 2.77 42 2.77 39 2.78 51 2.80 49 2.80 50 2.80 34 0.078 0.579 0.158- 27 2.75 20 2.75 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77 36 2.77 53 2.79 55 2.79 51 2.81 35 0.079 0.329 0.158- 22 2.76 33 2.76 24 2.76 34 2.77 20 2.77 39 2.77 36 2.77 51 2.78 46 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.157- 18 2.75 20 2.75 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.77 40 2.78 55 2.78 64 2.81 58 2.81 37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.81 52 2.82 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.75 17 2.75 30 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.80 56 2.80 41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 43 2.77 36 2.77 38 2.78 45 2.78 64 2.80 62 2.80 60 2.82 42 0.578 0.329 0.157- 29 2.75 31 2.75 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.83 43 0.328 0.579 0.158- 27 2.76 25 2.76 33 2.77 26 2.77 41 2.77 47 2.77 42 2.77 34 2.77 45 2.78 53 2.78 62 2.81 49 2.81 44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.76 42 2.77 41 2.77 48 2.77 46 2.77 36 2.77 35 2.78 58 2.79 59 2.81 60 2.82 45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 38 2.77 46 2.77 43 2.78 41 2.78 63 2.80 61 2.80 62 2.82 46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.828 0.158- 26 2.76 28 2.76 32 2.77 34 2.77 43 2.77 45 2.77 40 2.77 53 2.77 46 2.78 48 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 30 2.76 32 2.76 29 2.76 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77 47 2.78 59 2.80 54 2.80 52 2.82 49 0.415 0.410 0.237- 52 2.74 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81 43 2.81 50 0.412 0.160 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.78 51 2.78 39 2.79 37 2.79 33 2.80 51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81 34 2.81 52 0.662 0.162 0.238- 49 2.74 54 2.76 60 2.76 59 2.77 50 2.78 56 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.64 63 2.76 54 2.77 47 2.77 62 2.78 43 2.78 34 2.79 55 2.80 51 2.80 49 2.81 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.79 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.81 59 0.912 0.161 0.237- 54 2.77 57 2.77 58 2.77 63 2.77 60 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.18 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80 43 2.81 45 2.82 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.80 64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.566 0.354 0.320- 66 2.17 66 0.447 0.576 0.306- 69 1.12 65 2.17 62 2.18 67 0.253 0.495 0.325- 70 0.98 68 1.51 68 0.117 0.631 0.324- 70 0.96 67 1.51 53 2.64 69 0.426 0.509 0.330- 66 1.12 70 0.157 0.536 0.314- 68 0.96 67 0.98 71 0.623 0.362 0.376- 72 0.303 0.507 0.392- 73 0.452 0.474 0.392- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661132200 0.663028250 0.001079370 0.411128980 0.912963030 0.000966080 0.411180550 0.662930960 0.001151520 0.161073210 0.913061550 0.001086300 0.911197480 0.412875270 0.001131770 0.911119340 0.162942560 0.001114930 0.661202530 0.412940080 0.001085780 0.161009100 0.163000990 0.001071750 0.911160380 0.912989690 0.001244990 0.911158740 0.663019230 0.001181480 0.661156550 0.912962410 0.001116640 0.161015930 0.663019790 0.001206410 0.661257890 0.162850080 0.001120650 0.411163840 0.412957120 0.001155240 0.411197860 0.163005430 0.001147210 0.161095530 0.413009180 0.001140490 0.744680170 0.746050500 0.080076360 0.744602790 0.496202260 0.080049150 0.494522680 0.746207600 0.080156070 0.994845330 0.496272520 0.080221130 0.494445580 0.996180970 0.080069360 0.244431030 0.246579280 0.080216670 0.244575770 0.996283560 0.079976820 0.994777630 0.246528380 0.080281530 0.494232990 0.496320250 0.080148800 0.244452880 0.745984940 0.080162740 0.244281590 0.496292820 0.080301450 0.994810120 0.745702700 0.080158550 0.744527390 0.246241250 0.080062180 0.744607670 0.996090860 0.080100090 0.494130280 0.246416710 0.080194170 0.994790380 0.995739660 0.080183170 0.328091800 0.329198430 0.157798980 0.078186360 0.578933490 0.157515080 0.078753710 0.329222680 0.157886590 0.828069030 0.578640170 0.157324230 0.578391570 0.079238620 0.157474020 0.578175640 0.828821620 0.157444080 0.328183830 0.078787470 0.157417170 0.828050300 0.829174630 0.157277060 0.578361300 0.578329920 0.157571520 0.578470780 0.328850900 0.157320390 0.328377790 0.578645560 0.157762740 0.828077620 0.328828030 0.157489280 0.327968600 0.829158610 0.157384470 0.077807080 0.079079290 0.157342350 0.078387020 0.828426460 0.157719020 0.827839760 0.079304500 0.157514320 0.414756440 0.409602210 0.236775350 0.412421070 0.160208420 0.236406730 0.160937260 0.410820450 0.236638070 0.661990470 0.161719010 0.237564570 0.161584900 0.663353980 0.236091190 0.910970480 0.912296470 0.236574190 0.909312700 0.662633720 0.235848160 0.661516230 0.911543910 0.236544740 0.161981900 0.160448930 0.236452910 0.911142910 0.411283240 0.236528230 0.912022640 0.161284820 0.236614640 0.662187280 0.410936230 0.237518920 0.412076290 0.911045420 0.236607180 0.412775470 0.661859710 0.236972620 0.162159310 0.911918980 0.236522160 0.661664920 0.661399550 0.236685900 0.566407150 0.354246630 0.319754970 0.447095320 0.576082350 0.306324020 0.253295270 0.494940950 0.325027490 0.117309860 0.631339140 0.323528970 0.426117380 0.508503070 0.330005890 0.157189650 0.536108490 0.314490690 0.622762680 0.362398700 0.376011750 0.302738820 0.506926460 0.391512340 0.451591170 0.474128290 0.392179500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66113220 0.66302825 0.00107937 0.41112898 0.91296303 0.00096608 0.41118055 0.66293096 0.00115152 0.16107321 0.91306155 0.00108630 0.91119748 0.41287527 0.00113177 0.91111934 0.16294256 0.00111493 0.66120253 0.41294008 0.00108578 0.16100910 0.16300099 0.00107175 0.91116038 0.91298969 0.00124499 0.91115874 0.66301923 0.00118148 0.66115655 0.91296241 0.00111664 0.16101593 0.66301979 0.00120641 0.66125789 0.16285008 0.00112065 0.41116384 0.41295712 0.00115524 0.41119786 0.16300543 0.00114721 0.16109553 0.41300918 0.00114049 0.74468017 0.74605050 0.08007636 0.74460279 0.49620226 0.08004915 0.49452268 0.74620760 0.08015607 0.99484533 0.49627252 0.08022113 0.49444558 0.99618097 0.08006936 0.24443103 0.24657928 0.08021667 0.24457577 0.99628356 0.07997682 0.99477763 0.24652838 0.08028153 0.49423299 0.49632025 0.08014880 0.24445288 0.74598494 0.08016274 0.24428159 0.49629282 0.08030145 0.99481012 0.74570270 0.08015855 0.74452739 0.24624125 0.08006218 0.74460767 0.99609086 0.08010009 0.49413028 0.24641671 0.08019417 0.99479038 0.99573966 0.08018317 0.32809180 0.32919843 0.15779898 0.07818636 0.57893349 0.15751508 0.07875371 0.32922268 0.15788659 0.82806903 0.57864017 0.15732423 0.57839157 0.07923862 0.15747402 0.57817564 0.82882162 0.15744408 0.32818383 0.07878747 0.15741717 0.82805030 0.82917463 0.15727706 0.57836130 0.57832992 0.15757152 0.57847078 0.32885090 0.15732039 0.32837779 0.57864556 0.15776274 0.82807762 0.32882803 0.15748928 0.32796860 0.82915861 0.15738447 0.07780708 0.07907929 0.15734235 0.07838702 0.82842646 0.15771902 0.82783976 0.07930450 0.15751432 0.41475644 0.40960221 0.23677535 0.41242107 0.16020842 0.23640673 0.16093726 0.41082045 0.23663807 0.66199047 0.16171901 0.23756457 0.16158490 0.66335398 0.23609119 0.91097048 0.91229647 0.23657419 0.90931270 0.66263372 0.23584816 0.66151623 0.91154391 0.23654474 0.16198190 0.16044893 0.23645291 0.91114291 0.41128324 0.23652823 0.91202264 0.16128482 0.23661464 0.66218728 0.41093623 0.23751892 0.41207629 0.91104542 0.23660718 0.41277547 0.66185971 0.23697262 0.16215931 0.91191898 0.23652216 0.66166492 0.66139955 0.23668590 0.56640715 0.35424663 0.31975497 0.44709532 0.57608235 0.30632402 0.25329527 0.49494095 0.32502749 0.11730986 0.63133914 0.32352897 0.42611738 0.50850307 0.33000589 0.15718965 0.53610849 0.31449069 0.62276268 0.36239870 0.37601175 0.30273882 0.50692646 0.39151234 0.45159117 0.47412829 0.39217950 position of ions in cartesian coordinates (Angst): 11.00536944 6.36608990 0.03135830 9.61910973 8.76584780 0.02806695 8.23364139 6.36515577 0.03345443 6.84731278 8.76679374 0.03155963 12.39110761 3.96423695 0.03288065 11.00475199 1.56449893 0.03239141 9.61979810 3.96485923 0.03154453 2.68867936 1.56505995 0.03113692 15.16305519 8.76610378 0.03616996 13.77733845 6.36600330 0.03432484 12.39113673 8.76584185 0.03244109 5.46058392 6.36600867 0.03504912 8.23405065 1.56361098 0.03255759 6.84773884 3.96502284 0.03356251 5.46252151 1.56510258 0.03332922 4.07554531 3.96552269 0.03313399 12.39188698 7.16323106 2.32641139 11.00600804 4.76430408 2.32562087 9.61928700 7.16473946 2.32872716 13.78081131 4.76497868 2.33061731 11.00414689 9.56486788 2.32620802 4.07688189 2.36753994 2.33048773 8.23443423 9.56585291 2.32351951 12.39561676 2.36705122 2.33237207 8.23083740 4.76543697 2.32851594 6.84555406 7.16260159 2.32892094 5.45949939 4.76517360 2.33295080 15.16312448 7.15989165 2.32879921 9.61952591 2.36429433 2.32599942 13.77716922 9.56400269 2.32710080 6.84437108 2.36597902 2.32983405 16.54897282 9.56063063 2.32951448 5.46241547 3.16081072 4.58444095 4.07613270 5.55865100 4.57619297 2.69816365 3.16104356 4.58698623 12.38838019 5.55583468 4.57064832 6.85182424 0.76081250 4.57500008 11.00470556 7.95796099 4.57413025 4.07529535 0.75648076 4.57334845 13.77699759 7.96135043 4.56927792 9.61817593 5.55285580 4.57783269 8.23641544 3.15747390 4.57053676 6.84838371 5.55588643 4.58338809 11.00365450 3.15725431 4.57544342 8.23255344 7.96119661 4.57239844 1.30101127 0.75928268 4.57117475 5.46140901 7.95416684 4.58211792 9.61779635 0.76144505 4.57617089 6.86897186 3.93281055 6.87889498 5.46057803 1.53824698 6.86818568 4.06165747 3.94450752 6.87490666 8.23590266 1.55275097 6.90182372 5.46874460 6.36921741 6.85901848 15.15710696 8.75944780 6.87305079 13.75473454 6.36230181 6.85195787 12.38726108 8.75222207 6.87219520 2.68531748 1.54055625 6.86952732 12.38167726 3.94895102 6.87171555 11.00557719 1.54858208 6.87422596 9.61960768 3.94561919 6.90049748 9.61898229 8.74743580 6.87400923 8.24538569 6.35487012 6.88462615 6.85302048 8.75582332 6.87153920 11.00224703 6.35045188 6.87629624 8.24344713 3.40131193 9.28965307 8.15038396 5.53127568 8.89945158 5.55193913 4.75219357 9.44283249 4.80039906 6.06182576 9.39929687 7.54318135 4.88241076 9.58746702 4.71463599 5.14746520 9.13671304 8.91344579 3.47958432 10.92404821 6.16655585 4.86727288 11.37437773 7.63505184 4.55236005 11.39376034 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4623 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8984 total energy-change (2. order) : 0.4219879E+04 (-0.2537289E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14400.051320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008499 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079125 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404619.08352210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84001658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00074894 eigenvalues EBANDS = 2488.71956228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.87949073 eV energy without entropy = 4219.87874179 energy(sigma->0) = 4219.87924109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4319221E+04 (-0.3914290E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14400.051320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008499 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079125 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404619.08352210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84001658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00213175 eigenvalues EBANDS = -1830.49831544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.34126767 eV energy without entropy = -99.33913592 energy(sigma->0) = -99.34055709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3246411E+03 (-0.3025592E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14400.051320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008499 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079125 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404619.08352210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84001658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01653340 eigenvalues EBANDS = -2155.15804943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.98233652 eV energy without entropy = -423.99886991 energy(sigma->0) = -423.98784765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.8777985E+01 (-0.8662648E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14400.051320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008499 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079125 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404619.08352210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84001658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01672622 eigenvalues EBANDS = -2163.93622710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.76032136 eV energy without entropy = -432.77704759 energy(sigma->0) = -432.76589677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2974274E+00 (-0.2966892E+00) number of electron 674.0000009 magnetization 69.9046569 augmentation part 187.9126771 magnetization 53.1241087 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14400.051320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97200E+01 rms(broyden)= 0.97196E+01 rms(prec ) = 0.98108E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079125 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404619.08352210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84001658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01672572 eigenvalues EBANDS = -2164.23365404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.05774880 eV energy without entropy = -433.07447452 energy(sigma->0) = -433.06332404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9641 total energy-change (2. order) : 0.2260177E+02 (-0.1049755E+02) number of electron 674.0000009 magnetization 68.2109363 augmentation part 200.8792825 magnetization 53.2787840 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.545353 electrons x Angstroem Tr[quadrupol] -14383.284768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069866 eV added-field ion interaction 8.147458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85789E+01 rms(broyden)= 0.85777E+01 rms(prec ) = 0.98082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6632 0.6632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72988531 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403672.46352183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79805568 PAW double counting = 51782.26285835 -50074.70107522 entropy T*S EENTRO = -0.01132792 eigenvalues EBANDS = -3008.96082104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45597658 eV energy without entropy = -410.44464867 energy(sigma->0) = -410.45220061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.4272072E+03 (-0.4009425E+02) number of electron 674.0000008 magnetization 66.9864013 augmentation part 182.0706032 magnetization 50.2443371 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.143043 electrons x Angstroem Tr[quadrupol] -14396.753012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.492709 eV added-field ion interaction -272.094431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15457E+02 rms(broyden)= 0.15456E+02 rms(prec ) = 0.21308E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4356 0.7753 0.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1080.06515312 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404496.42864135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.20988230 PAW double counting = 54022.41046430 -52331.88234213 entropy T*S EENTRO = -0.00093252 eigenvalues EBANDS = -2306.92676164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -837.66320783 eV energy without entropy = -837.66227531 energy(sigma->0) = -837.66289699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.3638033E+03 (-0.8944806E+01) number of electron 674.0000009 magnetization 63.1902315 augmentation part 193.8746037 magnetization 51.5017141 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.380329 electrons x Angstroem Tr[quadrupol] -14406.805630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004232 eV added-field ion interaction -11.083300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87480E+01 rms(broyden)= 0.87477E+01 rms(prec ) = 0.98640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5384 1.1991 0.2764 0.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.56476070 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404507.63651409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03690660 PAW double counting = 55473.07737317 -53801.69458548 entropy T*S EENTRO = 0.01159401 eigenvalues EBANDS = -2174.10942771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -473.85992272 eV energy without entropy = -473.87151673 energy(sigma->0) = -473.86378739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) :-0.1434741E+01 (-0.7382063E+01) number of electron 674.0000009 magnetization 59.5326918 augmentation part 198.3233874 magnetization 45.4849881 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.375252 electrons x Angstroem Tr[quadrupol] -14384.316826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.165055 eV added-field ion interaction -97.565528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84748E+01 rms(broyden)= 0.84746E+01 rms(prec ) = 0.11813E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7251 1.9441 0.5724 0.2772 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.92170959 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403819.77311059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.28390847 PAW double counting = 59189.68609283 -57557.78576642 entropy T*S EENTRO = -0.00990806 eigenvalues EBANDS = -2745.50755971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.29466380 eV energy without entropy = -475.28475574 energy(sigma->0) = -475.29136111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) : 0.1005743E+03 (-0.4069706E+01) number of electron 674.0000009 magnetization 58.3130735 augmentation part 199.4500521 magnetization 42.6625180 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.486878 electrons x Angstroem Tr[quadrupol] -14419.205254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.180933 eV added-field ion interaction -109.570607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37246E+01 rms(broyden)= 0.37242E+01 rms(prec ) = 0.47013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 1.8888 0.5580 0.5580 0.2574 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.90075305 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404610.71787478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.90599537 PAW double counting = 61738.16247349 -60116.97282635 entropy T*S EENTRO = -0.00976352 eigenvalues EBANDS = -1835.87906399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.72033663 eV energy without entropy = -374.71057312 energy(sigma->0) = -374.71708213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.7710101E+01 (-0.1913729E+01) number of electron 674.0000009 magnetization 56.9480457 augmentation part 200.3153187 magnetization 39.8050254 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.127246 electrons x Angstroem Tr[quadrupol] -14419.726837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.132387 eV added-field ion interaction -68.337678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27983E+01 rms(broyden)= 0.27979E+01 rms(prec ) = 0.30012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.9239 0.6723 0.6723 0.1083 0.3308 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.18222833 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404542.50830385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.06084276 PAW double counting = 61578.73185698 -59956.09064332 entropy T*S EENTRO = 0.00352817 eigenvalues EBANDS = -1938.27971478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.01023562 eV energy without entropy = -367.01376378 energy(sigma->0) = -367.01141167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.2698480E+00 (-0.7367426E+00) number of electron 674.0000009 magnetization 55.6349598 augmentation part 201.1560608 magnetization 39.5053277 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.715156 electrons x Angstroem Tr[quadrupol] -14414.558558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014963 eV added-field ion interaction -20.840591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22850E+01 rms(broyden)= 0.22847E+01 rms(prec ) = 0.28047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 2.0871 0.6093 0.6093 0.5011 0.1082 0.2685 0.3180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.79673851 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404391.01130390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08475908 PAW double counting = 61585.51933062 -59965.51635934 entropy T*S EENTRO = 0.01471539 eigenvalues EBANDS = -2131.51823809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.74038764 eV energy without entropy = -366.75510303 energy(sigma->0) = -366.74529277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) :-0.5970297E+00 (-0.4230569E+00) number of electron 674.0000009 magnetization 54.5244422 augmentation part 201.1008838 magnetization 38.4702502 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100449 electrons x Angstroem Tr[quadrupol] -14408.960492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -3.826338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14933E+01 rms(broyden)= 0.14932E+01 rms(prec ) = 0.16504E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6353 2.0543 0.6975 0.6975 0.4780 0.4780 0.1082 0.2576 0.3110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82565923 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404284.02365671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.39691490 PAW double counting = 61811.78114066 -60195.18712950 entropy T*S EENTRO = -0.00486885 eigenvalues EBANDS = -2250.01544718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.33741736 eV energy without entropy = -367.33254852 energy(sigma->0) = -367.33579441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.2744013E+01 (-0.1494157E+00) number of electron 674.0000009 magnetization 52.7038059 augmentation part 200.8687016 magnetization 36.2293045 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.122798 electrons x Angstroem Tr[quadrupol] -14405.651288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction 4.311273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11676E+01 rms(broyden)= 0.11676E+01 rms(prec ) = 0.12687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6695 2.0038 0.8804 0.8804 0.5704 0.5704 0.1082 0.4426 0.2617 0.3072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96312431 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404229.20597891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.89170910 PAW double counting = 61560.29788637 -59941.32328942 entropy T*S EENTRO = 0.00194938 eigenvalues EBANDS = -2315.59680173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.08143081 eV energy without entropy = -370.08338019 energy(sigma->0) = -370.08208060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10567 total energy-change (2. order) :-0.5963115E+01 (-0.1803434E+00) number of electron 674.0000009 magnetization 49.0840879 augmentation part 200.6846936 magnetization 33.9804108 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.437960 electrons x Angstroem Tr[quadrupol] -14401.281823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005611 eV added-field ion interaction 10.149309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13970E+01 rms(broyden)= 0.13970E+01 rms(prec ) = 0.15153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6892 1.7175 1.1771 1.1771 0.6249 0.6249 0.6514 0.1082 0.3088 0.2561 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.79598966 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404153.77951112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.94500141 PAW double counting = 61369.11311790 -59748.86933383 entropy T*S EENTRO = -0.00414187 eigenvalues EBANDS = -2400.13563832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.04454610 eV energy without entropy = -376.04040422 energy(sigma->0) = -376.04316547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11187 total energy-change (2. order) :-0.7056003E+01 (-0.2685102E+00) number of electron 674.0000009 magnetization 47.8348608 augmentation part 200.4249875 magnetization 32.6837083 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.933165 electrons x Angstroem Tr[quadrupol] -14394.818946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025476 eV added-field ion interaction 52.251668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10335E+01 rms(broyden)= 0.10335E+01 rms(prec ) = 0.11199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6929 1.7032 1.7032 0.8402 0.8402 0.6493 0.6493 0.1082 0.3284 0.3284 0.2611 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.87848510 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404019.72442448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.67479593 PAW double counting = 61162.83161187 -59541.75781286 entropy T*S EENTRO = -0.00264503 eigenvalues EBANDS = -2578.89052949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10054888 eV energy without entropy = -383.09790385 energy(sigma->0) = -383.09966720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) :-0.1044481E+01 (-0.5479358E-01) number of electron 674.0000009 magnetization 46.7852360 augmentation part 200.3850053 magnetization 32.0977400 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.931622 electrons x Angstroem Tr[quadrupol] -14394.458990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025391 eV added-field ion interaction 63.283774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90765E+00 rms(broyden)= 0.90764E+00 rms(prec ) = 0.10103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 1.7298 1.7298 0.8659 0.8659 0.6926 0.6926 0.1082 0.3623 0.3623 0.2965 0.2619 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.91067469 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404003.76934584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11234846 PAW double counting = 61127.99947306 -59506.69876623 entropy T*S EENTRO = -0.01112832 eigenvalues EBANDS = -2606.57825574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14502984 eV energy without entropy = -384.13390152 energy(sigma->0) = -384.14132040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.1710036E+01 (-0.3278217E-01) number of electron 674.0000009 magnetization 43.8516044 augmentation part 200.3568249 magnetization 29.5623346 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.884220 electrons x Angstroem Tr[quadrupol] -14394.919004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022873 eV added-field ion interaction 65.340224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83662E+00 rms(broyden)= 0.83662E+00 rms(prec ) = 0.93879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 1.9029 1.9029 0.8705 0.8705 0.7624 0.7624 0.5766 0.5766 0.1082 0.3074 0.2622 0.2685 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.96964330 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404010.26224112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.86904133 PAW double counting = 61100.99950118 -59479.36944038 entropy T*S EENTRO = -0.01009372 eigenvalues EBANDS = -2602.94144684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.85506616 eV energy without entropy = -385.84497245 energy(sigma->0) = -385.85170159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11876 total energy-change (2. order) :-0.4541660E+01 (-0.1224592E+00) number of electron 674.0000009 magnetization 40.7900734 augmentation part 200.2592339 magnetization 27.5221424 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.883375 electrons x Angstroem Tr[quadrupol] -14394.890526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022830 eV added-field ion interaction 62.642111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75162E+00 rms(broyden)= 0.75160E+00 rms(prec ) = 0.84426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7576 2.1704 2.1704 1.0649 1.0649 0.6545 0.6545 0.6644 0.6644 0.1082 0.3604 0.3065 0.2600 0.2600 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.27157405 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404022.07848115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.63736519 PAW double counting = 61025.86664082 -59403.59869388 entropy T*S EENTRO = -0.01073467 eigenvalues EBANDS = -2590.37436637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.39672593 eV energy without entropy = -390.38599126 energy(sigma->0) = -390.39314770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12084 total energy-change (2. order) :-0.3655258E+01 (-0.1115629E+00) number of electron 674.0000009 magnetization 38.0003558 augmentation part 200.1824819 magnetization 25.8060332 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.846500 electrons x Angstroem Tr[quadrupol] -14395.606129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020963 eV added-field ion interaction 57.501561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61669E+00 rms(broyden)= 0.61667E+00 rms(prec ) = 0.65883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7757 2.4202 2.4202 1.1678 1.1678 0.6640 0.6640 0.6561 0.6561 0.1082 0.4288 0.3137 0.2795 0.2633 0.2056 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.13289043 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404046.16563685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.00920156 PAW double counting = 60936.96431521 -59313.88314293 entropy T*S EENTRO = -0.01482149 eigenvalues EBANDS = -2562.98475969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.05198367 eV energy without entropy = -394.03716218 energy(sigma->0) = -394.04704318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11753 total energy-change (2. order) :-0.3033235E+01 (-0.7673905E-01) number of electron 674.0000009 magnetization 34.8703021 augmentation part 200.1026872 magnetization 23.6064694 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.792364 electrons x Angstroem Tr[quadrupol] -14396.311392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018368 eV added-field ion interaction 46.731798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51955E+00 rms(broyden)= 0.51953E+00 rms(prec ) = 0.53208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8017 2.6362 2.6362 1.2975 1.2975 0.6881 0.6881 0.6626 0.6626 0.4903 0.4271 0.1082 0.3014 0.2588 0.2670 0.2071 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.36572220 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404072.23830113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.76469328 PAW double counting = 60860.02470115 -59236.21555174 entropy T*S EENTRO = -0.01503967 eigenvalues EBANDS = -2527.66141253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.08521837 eV energy without entropy = -397.07017870 energy(sigma->0) = -397.08020514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11861 total energy-change (2. order) :-0.3123876E+01 (-0.7474302E-01) number of electron 674.0000009 magnetization 30.9902118 augmentation part 200.0223640 magnetization 20.6774916 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.720556 electrons x Angstroem Tr[quadrupol] -14396.756974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015190 eV added-field ion interaction 29.597481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52370E+00 rms(broyden)= 0.52369E+00 rms(prec ) = 0.54862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 3.8096 2.2146 1.4856 1.4856 0.7799 0.7799 0.6839 0.6839 0.5626 0.4832 0.1082 0.3202 0.3202 0.2613 0.2613 0.2032 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.23458368 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404090.79533170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.45459527 PAW double counting = 60801.83480142 -59177.62412154 entropy T*S EENTRO = -0.01128007 eigenvalues EBANDS = -2493.19231108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.20909393 eV energy without entropy = -400.19781386 energy(sigma->0) = -400.20533391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.3173315E+01 (-0.8674616E-01) number of electron 674.0000009 magnetization 26.0117498 augmentation part 199.9426193 magnetization 16.9431000 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.612484 electrons x Angstroem Tr[quadrupol] -14397.344164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010975 eV added-field ion interaction 21.503439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49168E+00 rms(broyden)= 0.49167E+00 rms(prec ) = 0.50923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 4.9982 2.0692 1.5843 1.5843 0.9237 0.9237 0.6661 0.6661 0.5599 0.5599 0.1082 0.4287 0.3195 0.2957 0.2598 0.2598 0.2041 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.14475677 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404097.27727203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.97331983 PAW double counting = 60788.63368202 -59164.69333311 entropy T*S EENTRO = -0.01613938 eigenvalues EBANDS = -2479.03739317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.38240899 eV energy without entropy = -403.36626961 energy(sigma->0) = -403.37702920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12718 total energy-change (2. order) :-0.3336872E+01 (-0.1142105E+00) number of electron 674.0000009 magnetization 21.7660884 augmentation part 199.8936323 magnetization 14.7430524 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.453870 electrons x Angstroem Tr[quadrupol] -14399.968399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006027 eV added-field ion interaction 34.893327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53357E+00 rms(broyden)= 0.53356E+00 rms(prec ) = 0.55593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 5.7889 2.0177 1.6607 1.6607 1.0219 1.0219 0.6735 0.6735 0.5816 0.5816 0.4396 0.1082 0.3331 0.2995 0.2596 0.2596 0.2220 0.2029 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.53959337 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404114.45608528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24736020 PAW double counting = 60778.28947230 -59154.67998843 entropy T*S EENTRO = -0.03033849 eigenvalues EBANDS = -2475.51926513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.71928138 eV energy without entropy = -406.68894289 energy(sigma->0) = -406.70916855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12111 total energy-change (2. order) :-0.1586353E+01 (-0.7066208E-01) number of electron 674.0000009 magnetization 19.6308840 augmentation part 199.8696454 magnetization 14.5492735 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.228447 electrons x Angstroem Tr[quadrupol] -14400.807712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001527 eV added-field ion interaction 10.065269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53410E+00 rms(broyden)= 0.53409E+00 rms(prec ) = 0.54608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 5.9290 2.0204 1.6810 1.6810 1.0355 1.0355 0.6748 0.6748 0.5776 0.5776 0.4343 0.1082 0.3354 0.2973 0.2583 0.2583 0.2196 0.2011 0.1933 0.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.71603438 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404132.26900338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98843465 PAW double counting = 60756.04001793 -59132.51206790 entropy T*S EENTRO = -0.03028057 eigenvalues EBANDS = -2433.12873924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.30563403 eV energy without entropy = -408.27535347 energy(sigma->0) = -408.29554051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10970 total energy-change (2. order) :-0.5797254E+00 (-0.1587093E-01) number of electron 674.0000009 magnetization 20.1102943 augmentation part 199.8458252 magnetization 16.0570432 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.109442 electrons x Angstroem Tr[quadrupol] -14401.477119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction 2.862754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52854E+00 rms(broyden)= 0.52853E+00 rms(prec ) = 0.53876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 5.8423 1.9962 1.6653 1.6653 1.0438 1.0438 0.6767 0.6767 0.4075 0.5934 0.5934 0.4451 0.1082 0.3462 0.2962 0.2610 0.2675 0.2675 0.2033 0.1945 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51469573 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404142.74993554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54435419 PAW double counting = 60734.20550548 -59110.56088817 entropy T*S EENTRO = -0.02290318 eigenvalues EBANDS = -2415.70615802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.88535941 eV energy without entropy = -408.86245623 energy(sigma->0) = -408.87772502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.8191382E-01 (-0.1573427E-02) number of electron 674.0000009 magnetization 22.5730961 augmentation part 199.8569944 magnetization 18.2700387 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.121410 electrons x Angstroem Tr[quadrupol] -14401.100338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000431 eV added-field ion interaction 2.089071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52577E+00 rms(broyden)= 0.52577E+00 rms(prec ) = 0.53827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 5.8146 1.5390 1.9932 1.6625 1.6625 1.0806 1.0806 0.6812 0.6812 0.6189 0.6189 0.4346 0.4346 0.1082 0.3131 0.3131 0.2817 0.2584 0.2584 0.2039 0.1944 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74093210 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404139.76472831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59810361 PAW double counting = 60741.68740377 -59118.11980344 entropy T*S EENTRO = -0.02543273 eigenvalues EBANDS = -2417.80989067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80344559 eV energy without entropy = -408.77801286 energy(sigma->0) = -408.79496801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) : 0.4504143E+00 (-0.9137485E-02) number of electron 674.0000009 magnetization 26.5112136 augmentation part 199.8959285 magnetization 20.7706437 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.172482 electrons x Angstroem Tr[quadrupol] -14400.068639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction 2.453241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49843E+00 rms(broyden)= 0.49842E+00 rms(prec ) = 0.52015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 6.0689 3.9214 1.9972 1.6822 1.6822 1.1429 1.1429 0.6873 0.6873 0.6598 0.6598 0.5113 0.5113 0.1082 0.3935 0.3170 0.3039 0.2643 0.2558 0.2558 0.2038 0.1942 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10466269 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404128.32506275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99727796 PAW double counting = 60766.91635327 -59143.49995396 entropy T*S EENTRO = -0.03234581 eigenvalues EBANDS = -2429.40393274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35303125 eV energy without entropy = -408.32068544 energy(sigma->0) = -408.34224932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12372 total energy-change (2. order) : 0.5063726E+00 (-0.1557079E-01) number of electron 674.0000009 magnetization 29.2300324 augmentation part 199.8961098 magnetization 21.2998989 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.232815 electrons x Angstroem Tr[quadrupol] -14398.868807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction 1.227454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46752E+00 rms(broyden)= 0.46751E+00 rms(prec ) = 0.49245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0940 6.3716 5.5748 1.8966 1.7065 1.7065 1.1962 1.1962 0.6947 0.6947 0.6730 0.6730 0.5365 0.5365 0.4361 0.1082 0.3287 0.3034 0.2854 0.2608 0.2608 0.2466 0.2038 0.1943 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87816038 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404120.08966555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66022683 PAW double counting = 60798.09199204 -59174.65941354 entropy T*S EENTRO = -0.01748283 eigenvalues EBANDS = -2436.60044602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.84665861 eV energy without entropy = -407.82917578 energy(sigma->0) = -407.84083100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11504 total energy-change (2. order) : 0.1594294E+00 (-0.7701437E-02) number of electron 674.0000009 magnetization 31.6320353 augmentation part 199.8940210 magnetization 22.6126479 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.235240 electrons x Angstroem Tr[quadrupol] -14398.632110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001619 eV added-field ion interaction 0.538369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51319E+00 rms(broyden)= 0.51319E+00 rms(prec ) = 0.52863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0963 6.2185 6.6213 1.7897 1.7504 1.7504 1.2131 1.2131 0.7050 0.7050 0.6748 0.6748 0.5467 0.5467 0.4485 0.1082 0.3383 0.3024 0.3024 0.2625 0.2600 0.2501 0.2039 0.1943 0.1719 0.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18904263 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404123.40691381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10248493 PAW double counting = 60831.54011817 -59208.14366015 entropy T*S EENTRO = -0.00937947 eigenvalues EBANDS = -2432.84889163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.68722922 eV energy without entropy = -407.67784975 energy(sigma->0) = -407.68410273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) : 0.3708928E+00 (-0.3895592E-02) number of electron 674.0000009 magnetization 24.0278109 augmentation part 199.9002988 magnetization 14.3617716 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.245815 electrons x Angstroem Tr[quadrupol] -14398.483290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001768 eV added-field ion interaction 1.295992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57123E+00 rms(broyden)= 0.57123E+00 rms(prec ) = 0.57745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0171 7.8270 2.5801 1.3849 1.9362 1.6753 1.6753 1.1956 1.1956 0.6910 0.6910 0.7014 0.7014 0.6013 0.4833 0.4833 0.1082 0.3565 0.3072 0.3072 0.2647 0.2551 0.2551 0.2038 0.1941 0.1970 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94651642 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404125.17058964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67808776 PAW double counting = 60859.98089788 -59236.66061142 entropy T*S EENTRO = -0.00916477 eigenvalues EBANDS = -2431.97144276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.31633644 eV energy without entropy = -407.30717167 energy(sigma->0) = -407.31328151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13149 total energy-change (2. order) :-0.1160580E+01 (-0.2636092E-01) number of electron 674.0000009 magnetization 18.1329422 augmentation part 199.8714240 magnetization 11.0806937 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.139259 electrons x Angstroem Tr[quadrupol] -14400.306311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000567 eV added-field ion interaction 1.149703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47067E+00 rms(broyden)= 0.47065E+00 rms(prec ) = 0.47811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 9.9716 2.5828 2.5828 1.9691 1.7264 1.7264 1.1945 1.1945 0.7748 0.7748 0.6815 0.6815 0.5767 0.5319 0.5319 0.4130 0.1082 0.3453 0.3069 0.2988 0.2637 0.2574 0.2523 0.2038 0.1719 0.1942 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80142786 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404139.90236723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17927909 PAW double counting = 60788.99746620 -59165.43739234 entropy T*S EENTRO = -0.02303385 eigenvalues EBANDS = -2416.98226611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47691629 eV energy without entropy = -408.45388243 energy(sigma->0) = -408.46923834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13564 total energy-change (2. order) :-0.7929284E+00 (-0.2391274E-01) number of electron 674.0000009 magnetization 9.5349103 augmentation part 199.8282356 magnetization 5.4023063 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.019827 electrons x Angstroem Tr[quadrupol] -14402.325088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.163688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56067E+00 rms(broyden)= 0.56066E+00 rms(prec ) = 0.56819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2391 12.9050 2.9045 2.9045 2.0020 1.7933 1.7933 1.1973 1.1973 0.8227 0.8227 0.6789 0.6789 0.5627 0.5627 0.4733 0.4733 0.1082 0.3705 0.3109 0.3109 0.2798 0.2701 0.2546 0.2546 0.2038 0.1718 0.1943 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81596946 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404157.51822657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30262914 PAW double counting = 60761.77496740 -59138.26035656 entropy T*S EENTRO = -0.02718427 eigenvalues EBANDS = -2398.24761336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.26984467 eV energy without entropy = -409.24266040 energy(sigma->0) = -409.26078325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14063 total energy-change (2. order) :-0.1085275E+01 (-0.3039922E-01) number of electron 674.0000009 magnetization 4.6995120 augmentation part 199.8158065 magnetization 3.2623187 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.080893 electrons x Angstroem Tr[quadrupol] -14404.674429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -4.288196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42695E+00 rms(broyden)= 0.42693E+00 rms(prec ) = 0.44189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 15.4660 2.8731 2.8731 1.9941 1.8324 1.8324 1.2023 1.2023 0.8469 0.8469 0.6775 0.6775 0.5415 0.5415 0.5018 0.5018 0.1082 0.3745 0.3192 0.3192 0.2784 0.2784 0.2551 0.2551 0.2394 0.2038 0.1719 0.1938 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.36390533 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404169.43273546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07535087 PAW double counting = 60724.66698475 -59101.37895114 entropy T*S EENTRO = 0.01681496 eigenvalues EBANDS = -2381.55645909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35511969 eV energy without entropy = -410.37193465 energy(sigma->0) = -410.36072467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11875 total energy-change (2. order) :-0.6434501E+00 (-0.9536173E-02) number of electron 674.0000009 magnetization 4.7648570 augmentation part 199.8522113 magnetization 3.9382290 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.124670 electrons x Angstroem Tr[quadrupol] -14405.600097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -8.840652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26190E+00 rms(broyden)= 0.26189E+00 rms(prec ) = 0.27456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 15.3363 2.8532 2.8532 1.9628 1.8601 1.8601 1.2020 1.2020 0.8396 0.8396 0.6764 0.6764 0.5467 0.5346 0.5346 0.4697 0.1082 0.3056 0.3056 0.3576 0.3067 0.3067 0.2637 0.2637 0.2523 0.2523 0.2038 0.1719 0.1943 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.81118610 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404172.71885306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33916872 PAW double counting = 60706.81132701 -59083.73388759 entropy T*S EENTRO = 0.00590398 eigenvalues EBANDS = -2373.40338504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99856980 eV energy without entropy = -411.00447378 energy(sigma->0) = -411.00053779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.1503453E-01 (-0.7774853E-03) number of electron 674.0000009 magnetization 6.3011388 augmentation part 199.8638341 magnetization 5.4918759 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.106341 electrons x Angstroem Tr[quadrupol] -14405.537193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -8.492740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23239E+00 rms(broyden)= 0.23239E+00 rms(prec ) = 0.23986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2486 14.9902 2.9567 2.9567 1.9811 1.9811 1.8164 1.2110 1.2110 0.7826 0.7826 0.7307 0.7307 0.6815 0.6815 0.5946 0.5370 0.5370 0.4525 0.1082 0.3615 0.3088 0.3088 0.2822 0.2655 0.2552 0.2539 0.2038 0.1719 0.1942 0.1932 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15922144 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404169.61928185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33957888 PAW double counting = 60716.18484503 -59093.21697324 entropy T*S EENTRO = 0.00591702 eigenvalues EBANDS = -2376.72681264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98353527 eV energy without entropy = -410.98945229 energy(sigma->0) = -410.98550761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.1161563E+00 (-0.1634569E-02) number of electron 674.0000009 magnetization 4.6177032 augmentation part 199.8928620 magnetization 3.6201713 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.066882 electrons x Angstroem Tr[quadrupol] -14404.966815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -5.740550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23998E+00 rms(broyden)= 0.23998E+00 rms(prec ) = 0.24661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 18.2098 2.8941 2.8941 2.2126 2.2126 1.5498 1.3469 1.3469 0.9852 0.9852 0.7670 0.7670 0.6834 0.6834 0.5258 0.5258 0.5102 0.5102 0.4219 0.1082 0.3500 0.3075 0.3051 0.2724 0.2616 0.2579 0.2524 0.2038 0.1941 0.1927 0.1718 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.91161152 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404156.30168841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18941646 PAW double counting = 60747.61087803 -59124.93432457 entropy T*S EENTRO = 0.01197345 eigenvalues EBANDS = -2392.47752813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09969157 eV energy without entropy = -411.11166502 energy(sigma->0) = -411.10368272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12200 total energy-change (2. order) :-0.4822440E+00 (-0.3750257E-02) number of electron 674.0000009 magnetization 2.7024149 augmentation part 199.9711035 magnetization 1.9775598 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.090033 electrons x Angstroem Tr[quadrupol] -14404.668664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction -7.727604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19007E+00 rms(broyden)= 0.19006E+00 rms(prec ) = 0.22026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 19.7487 2.8134 2.8134 2.1975 2.1975 1.5543 1.4312 1.4312 1.0492 1.0492 0.7915 0.7915 0.6793 0.6793 0.5279 0.5279 0.5141 0.5141 0.1082 0.4305 0.3959 0.3240 0.3146 0.3044 0.2637 0.2628 0.2538 0.2535 0.2038 0.1941 0.1927 0.1719 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92445122 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404132.23341991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52777309 PAW double counting = 60770.15575246 -59148.01315082 entropy T*S EENTRO = 0.00515093 eigenvalues EBANDS = -2413.83846265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58193560 eV energy without entropy = -411.58708652 energy(sigma->0) = -411.58365257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.9036016E-01 (-0.1820455E-02) number of electron 674.0000009 magnetization 2.1258679 augmentation part 199.9948743 magnetization 1.7942320 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.117721 electrons x Angstroem Tr[quadrupol] -14404.858148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -10.104005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13891E+00 rms(broyden)= 0.13891E+00 rms(prec ) = 0.15972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 20.5697 2.7391 2.7391 2.2955 2.2955 1.5484 1.4689 1.4689 1.0664 1.0664 0.8035 0.8035 0.6766 0.6766 0.5621 0.5621 0.5077 0.4851 0.4851 0.4260 0.1082 0.3497 0.3079 0.3079 0.2797 0.2606 0.2606 0.2512 0.2458 0.2038 0.1941 0.1927 0.1719 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.54788181 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404125.03527166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34766315 PAW double counting = 60760.87433681 -59138.76494229 entropy T*S EENTRO = 0.00204129 eigenvalues EBANDS = -2418.53397495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67229576 eV energy without entropy = -411.67433704 energy(sigma->0) = -411.67297619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10571 total energy-change (2. order) :-0.9206074E-01 (-0.7606881E-03) number of electron 674.0000009 magnetization 1.7037286 augmentation part 200.0088577 magnetization 1.5018214 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.110904 electrons x Angstroem Tr[quadrupol] -14404.786886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -9.188017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12027E+00 rms(broyden)= 0.12027E+00 rms(prec ) = 0.13341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 21.5208 2.6461 2.6461 2.5366 2.5366 1.5010 1.5010 1.4296 1.0842 1.0842 0.8639 0.8639 0.6797 0.6797 0.6086 0.6086 0.5890 0.5008 0.5008 0.1082 0.4207 0.3908 0.3256 0.3150 0.3034 0.2648 0.2648 0.2552 0.2531 0.2038 0.1941 0.1926 0.1718 0.1743 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.46391560 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404116.07871003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19531314 PAW double counting = 60762.65382112 -59140.61327183 entropy T*S EENTRO = 0.00092105 eigenvalues EBANDS = -2428.27631563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76435650 eV energy without entropy = -411.76527755 energy(sigma->0) = -411.76466352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10995 total energy-change (2. order) :-0.1221709E+00 (-0.8665720E-03) number of electron 674.0000009 magnetization 1.4557869 augmentation part 200.0337514 magnetization 1.3525114 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.063391 electrons x Angstroem Tr[quadrupol] -14404.348424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -5.062602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97470E-01 rms(broyden)= 0.97465E-01 rms(prec ) = 0.11238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 22.1168 2.7201 2.7201 2.6234 2.6234 1.5676 1.5676 1.2711 1.2711 1.0814 0.9119 0.9119 0.6837 0.6837 0.6582 0.6582 0.5260 0.5260 0.5265 0.5265 0.4359 0.1082 0.3678 0.3299 0.3073 0.3066 0.2641 0.2641 0.2552 0.2532 0.2038 0.1941 0.1927 0.1719 0.1713 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58957341 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404095.60717529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95043948 PAW double counting = 60774.01721649 -59152.16916886 entropy T*S EENTRO = 0.00060939 eigenvalues EBANDS = -2452.55799212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88652742 eV energy without entropy = -411.88713681 energy(sigma->0) = -411.88673055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11129 total energy-change (2. order) :-0.4468181E-01 (-0.7929561E-03) number of electron 674.0000009 magnetization 1.6342739 augmentation part 200.0521916 magnetization 1.5629606 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.026624 electrons x Angstroem Tr[quadrupol] -14403.800640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.967429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77636E-01 rms(broyden)= 0.77633E-01 rms(prec ) = 0.93013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 22.1566 2.7935 2.7935 2.6364 2.6364 1.6469 1.6469 1.3906 1.3906 1.0215 0.8944 0.8944 0.7310 0.7310 0.6864 0.6864 0.5661 0.5661 0.5080 0.5080 0.4302 0.4302 0.1082 0.3542 0.3108 0.3108 0.2980 0.2640 0.2636 0.2542 0.2542 0.2038 0.1941 0.1927 0.1720 0.1716 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.68484329 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404077.24525797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79908878 PAW double counting = 60780.46582492 -59158.74354569 entropy T*S EENTRO = -0.00019161 eigenvalues EBANDS = -2473.78194103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93120923 eV energy without entropy = -411.93101762 energy(sigma->0) = -411.93114536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11553 total energy-change (2. order) :-0.1025878E+00 (-0.8813424E-03) number of electron 674.0000009 magnetization 2.0333933 augmentation part 200.0649300 magnetization 1.8887556 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.025167 electrons x Angstroem Tr[quadrupol] -14402.885763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.784662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64917E-01 rms(broyden)= 0.64915E-01 rms(prec ) = 0.74666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 22.0933 2.7933 2.7933 2.6360 2.6360 1.5487 1.5487 1.4960 1.4960 1.1675 0.8651 0.8651 0.8340 0.8340 0.6819 0.6819 0.5993 0.5993 0.5082 0.5082 0.5105 0.4258 0.1082 0.3771 0.3220 0.3220 0.3015 0.2873 0.2635 0.2635 0.2540 0.2540 0.2038 0.1941 0.1927 0.1720 0.1716 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43693621 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404053.18671054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.58642174 PAW double counting = 60784.80691597 -59163.15283330 entropy T*S EENTRO = -0.00099931 eigenvalues EBANDS = -2501.41349787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03379700 eV energy without entropy = -412.03279769 energy(sigma->0) = -412.03346390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.6270802E-01 (-0.7326840E-03) number of electron 674.0000009 magnetization 1.9056616 augmentation part 200.0727276 magnetization 1.6498311 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.074219 electrons x Angstroem Tr[quadrupol] -14401.923505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 5.041601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73258E-01 rms(broyden)= 0.73256E-01 rms(prec ) = 0.79426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 22.3141 2.6237 2.6237 2.7384 2.7384 2.1230 1.5823 1.5823 1.2555 1.2555 0.9439 0.9439 0.8075 0.8075 0.6819 0.6819 0.7848 0.5407 0.5407 0.5515 0.5515 0.4498 0.4498 0.1082 0.3574 0.3168 0.3111 0.3035 0.2675 0.2643 0.2591 0.2532 0.2532 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.69373238 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404030.62629679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.44565750 PAW double counting = 60786.57256066 -59164.93139625 entropy T*S EENTRO = -0.00051955 eigenvalues EBANDS = -2527.14021306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09650502 eV energy without entropy = -412.09598548 energy(sigma->0) = -412.09633184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.9854865E-01 (-0.6648308E-03) number of electron 674.0000009 magnetization 1.2265732 augmentation part 200.0815020 magnetization 0.9677614 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.117882 electrons x Angstroem Tr[quadrupol] -14400.949996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 7.304131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65987E-01 rms(broyden)= 0.65987E-01 rms(prec ) = 0.71102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 22.6327 3.5852 2.6200 2.6200 2.5913 2.5913 1.5694 1.5694 1.3006 1.3006 0.9528 0.9528 0.8880 0.8240 0.8240 0.6826 0.6826 0.6108 0.6108 0.5187 0.5187 0.5440 0.4382 0.1082 0.3878 0.3506 0.3119 0.3119 0.3033 0.2649 0.2649 0.2558 0.2523 0.2497 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95601699 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -404008.46161735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.27178622 PAW double counting = 60782.91968996 -59161.26941344 entropy T*S EENTRO = -0.00041069 eigenvalues EBANDS = -2551.50107543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.19505367 eV energy without entropy = -412.19464297 energy(sigma->0) = -412.19491677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12073 total energy-change (2. order) :-0.1322833E+00 (-0.1002372E-02) number of electron 674.0000009 magnetization 0.9268510 augmentation part 200.0983921 magnetization 0.7655156 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.175360 electrons x Angstroem Tr[quadrupol] -14399.672103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000900 eV added-field ion interaction 9.819109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42271E-01 rms(broyden)= 0.42269E-01 rms(prec ) = 0.46488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 22.6133 4.8348 2.6177 2.6177 2.6704 2.6704 1.5247 1.5247 1.3501 1.1100 1.1100 1.0370 0.8183 0.8183 0.8243 0.8243 0.6825 0.6825 0.5678 0.5678 0.5180 0.5180 0.5020 0.4330 0.1082 0.3717 0.3315 0.3116 0.3116 0.3002 0.2645 0.2645 0.2559 0.2528 0.2470 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.47050152 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403979.87527744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04096049 PAW double counting = 60776.86461285 -59155.21528873 entropy T*S EENTRO = -0.00117209 eigenvalues EBANDS = -2582.50164366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.32733698 eV energy without entropy = -412.32616489 energy(sigma->0) = -412.32694628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11855 total energy-change (2. order) :-0.6158070E-01 (-0.7373885E-03) number of electron 674.0000009 magnetization 0.6396087 augmentation part 200.1070475 magnetization 0.5081878 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.235589 electrons x Angstroem Tr[quadrupol] -14398.248806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction 8.271209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35559E-01 rms(broyden)= 0.35557E-01 rms(prec ) = 0.38554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 22.7074 6.5558 2.6266 2.6266 2.6615 2.6615 1.7259 1.5287 1.5287 1.1524 1.1524 0.9884 0.8740 0.8740 0.8219 0.8219 0.6825 0.6825 0.6004 0.5658 0.5658 0.5193 0.5193 0.1082 0.4261 0.4069 0.3566 0.3157 0.3157 0.2977 0.2977 0.2643 0.2643 0.2558 0.2526 0.2459 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.92187816 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403954.88033290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91038277 PAW double counting = 60778.91355388 -59157.27869791 entropy T*S EENTRO = -0.00128726 eigenvalues EBANDS = -2605.86438451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38891767 eV energy without entropy = -412.38763042 energy(sigma->0) = -412.38848859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12005 total energy-change (2. order) :-0.7072732E-01 (-0.7844484E-03) number of electron 674.0000009 magnetization 0.3698665 augmentation part 200.1103285 magnetization 0.2718696 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.287135 electrons x Angstroem Tr[quadrupol] -14396.937558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002412 eV added-field ion interaction 7.510794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36813E-01 rms(broyden)= 0.36811E-01 rms(prec ) = 0.40334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 22.9155 7.6538 2.6339 2.6339 2.6409 2.6409 1.9429 1.5812 1.5812 1.1799 1.1799 0.9048 0.9048 0.8644 0.8644 0.7577 0.7577 0.6830 0.6830 0.5558 0.5558 0.5226 0.5226 0.4646 0.4459 0.1082 0.3734 0.3334 0.3210 0.3057 0.3057 0.2684 0.2639 0.2605 0.2548 0.2536 0.2443 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.16067413 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403931.97449379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.79377461 PAW double counting = 60784.29502814 -59162.67250000 entropy T*S EENTRO = -0.00186709 eigenvalues EBANDS = -2627.95023108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45964500 eV energy without entropy = -412.45777791 energy(sigma->0) = -412.45902263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.4074607E-01 (-0.1987944E-03) number of electron 674.0000009 magnetization 0.0716892 augmentation part 200.1078770 magnetization 0.0268168 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.284630 electrons x Angstroem Tr[quadrupol] -14397.208202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002370 eV added-field ion interaction 20.183740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31673E-01 rms(broyden)= 0.31673E-01 rms(prec ) = 0.37237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 23.1212 8.0118 2.6362 2.6362 2.6616 2.6616 2.0308 1.6376 1.6376 1.1888 1.1888 0.9858 0.9858 0.9028 0.9028 0.6838 0.6838 0.7071 0.7071 0.5810 0.5810 0.5249 0.5249 0.5052 0.4431 0.1082 0.4055 0.3626 0.3372 0.3102 0.3102 0.2984 0.2666 0.2635 0.2568 0.2526 0.2526 0.2418 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.83366256 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403926.39990585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.75450707 PAW double counting = 60787.89108364 -59166.26419008 entropy T*S EENTRO = -0.00178254 eigenvalues EBANDS = -2646.20373595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50039107 eV energy without entropy = -412.49860853 energy(sigma->0) = -412.49979689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.3020916E-01 (-0.8959413E-04) number of electron 674.0000009 magnetization -0.0416081 augmentation part 200.1024238 magnetization -0.0224531 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.264726 electrons x Angstroem Tr[quadrupol] -14397.549681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002050 eV added-field ion interaction 24.301218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19612E-01 rms(broyden)= 0.19611E-01 rms(prec ) = 0.23069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 23.8927 7.3479 2.4474 2.4474 2.6098 1.7404 1.4595 1.4595 1.5123 0.9360 0.9360 1.0283 0.8239 0.8239 0.8649 0.8076 0.5465 0.5465 0.5900 0.5900 0.4805 0.3860 0.3860 0.3665 0.3258 0.3122 0.2955 0.2955 0.1581 0.1660 0.1717 0.1812 0.1920 0.1942 0.2035 0.2660 0.2610 0.2400 0.2512 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.95146057 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403929.31291563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.74812049 PAW double counting = 60788.25709996 -59166.60049376 entropy T*S EENTRO = -0.00161065 eigenvalues EBANDS = -2647.46223130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53060023 eV energy without entropy = -412.52898958 energy(sigma->0) = -412.53006334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.3491148E-02 (-0.1553542E-03) number of electron 674.0000009 magnetization 0.0440364 augmentation part 200.0869593 magnetization 0.0857178 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.243285 electrons x Angstroem Tr[quadrupol] -14397.474699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001732 eV added-field ion interaction 14.348361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22053E-01 rms(broyden)= 0.22050E-01 rms(prec ) = 0.29136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 23.8975 8.2661 2.7429 2.4515 2.4515 1.7070 1.7070 1.4737 1.4737 1.0283 1.0283 0.9421 0.9421 0.8226 0.8226 0.7869 0.5530 0.5530 0.6093 0.6093 0.1135 0.4521 0.4521 0.4078 0.3695 0.1663 0.1735 0.1717 0.1926 0.1941 0.2035 0.3332 0.3332 0.3067 0.3067 0.2965 0.2662 0.2399 0.2598 0.2508 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99892189 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403941.40278958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.81359032 PAW double counting = 60786.68299388 -59164.94212547 entropy T*S EENTRO = -0.00109095 eigenvalues EBANDS = -2625.57356155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53409138 eV energy without entropy = -412.53300043 energy(sigma->0) = -412.53372773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10911 total energy-change (2. order) :-0.4499913E-01 (-0.6519469E-04) number of electron 674.0000009 magnetization 0.1065877 augmentation part 200.0823958 magnetization 0.1178551 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.240177 electrons x Angstroem Tr[quadrupol] -14397.090532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001688 eV added-field ion interaction 9.865493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90342E-02 rms(broyden)= 0.90329E-02 rms(prec ) = 0.10156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 23.6793 9.6851 2.7872 2.4619 2.4619 1.8403 1.8403 1.4996 1.4996 1.2040 1.2040 0.9670 0.9670 0.8171 0.8171 0.7914 0.6620 0.6620 0.5536 0.5536 0.5292 0.5207 0.1188 0.4154 0.1663 0.1737 0.1717 0.1926 0.1941 0.2036 0.3532 0.3396 0.3396 0.3343 0.3045 0.3045 0.2947 0.2662 0.2606 0.2399 0.2506 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.51609753 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403940.21055572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.77759661 PAW double counting = 60787.15179516 -59165.40022532 entropy T*S EENTRO = -0.00136968 eigenvalues EBANDS = -2622.30239917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57909051 eV energy without entropy = -412.57772083 energy(sigma->0) = -412.57863395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.4752263E-01 (-0.6359314E-04) number of electron 674.0000009 magnetization 0.1709682 augmentation part 200.0788956 magnetization 0.1589701 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.223302 electrons x Angstroem Tr[quadrupol] -14397.373948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001459 eV added-field ion interaction 16.501079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20127E-01 rms(broyden)= 0.20126E-01 rms(prec ) = 0.28835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 23.4512 10.7294 2.4752 2.4752 2.7641 2.0911 2.0911 1.4914 1.4914 1.1941 1.1941 0.9862 0.9862 0.8162 0.8162 0.7834 0.6806 0.6806 0.5763 0.5763 0.5465 0.5465 0.4569 0.0999 0.3788 0.3788 0.3559 0.1663 0.1730 0.1717 0.1927 0.1941 0.2037 0.3292 0.3157 0.3018 0.3018 0.2810 0.2389 0.2662 0.2606 0.2490 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.15191241 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403940.66082623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.74137859 PAW double counting = 60786.43319988 -59164.67459029 entropy T*S EENTRO = -0.00148281 eigenvalues EBANDS = -2628.50617478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.62661314 eV energy without entropy = -412.62513033 energy(sigma->0) = -412.62611887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.2807873E-01 (-0.2180242E-04) number of electron 674.0000009 magnetization 0.1571660 augmentation part 200.0779001 magnetization 0.1262168 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.211406 electrons x Angstroem Tr[quadrupol] -14397.536590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction 18.775840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20584E-01 rms(broyden)= 0.20584E-01 rms(prec ) = 0.29728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 23.5082 11.0662 2.4705 2.4705 2.7432 2.2359 2.2359 1.4867 1.4867 1.1856 1.1856 1.0326 1.0326 0.8351 0.8351 0.7721 0.7721 0.6750 0.6750 0.5556 0.5556 0.5612 0.4912 0.4625 0.0936 0.3813 0.3566 0.3514 0.1663 0.1730 0.1717 0.1927 0.1941 0.2036 0.3269 0.3135 0.3015 0.3015 0.2390 0.2756 0.2660 0.2606 0.2513 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.42682461 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403941.85585495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.71992390 PAW double counting = 60786.04516599 -59164.28499445 entropy T*S EENTRO = -0.00143994 eigenvalues EBANDS = -2629.59428712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65469187 eV energy without entropy = -412.65325193 energy(sigma->0) = -412.65421189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9037 total energy-change (2. order) :-0.7651353E-02 (-0.8505270E-05) number of electron 674.0000009 magnetization 0.0804189 augmentation part 200.0787367 magnetization 0.0501525 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.206252 electrons x Angstroem Tr[quadrupol] -14397.647381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001245 eV added-field ion interaction 19.548830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13582E-01 rms(broyden)= 0.13582E-01 rms(prec ) = 0.18971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 15.4210 8.6448 2.1838 2.1838 2.5775 2.5775 1.7541 1.7541 1.1662 1.1662 1.0599 0.7688 0.7688 0.7657 0.7657 0.6478 0.5772 0.5772 0.5234 0.0884 0.4515 0.3970 0.3970 0.3967 0.1665 0.1718 0.1728 0.1924 0.1942 0.3303 0.3187 0.3187 0.3116 0.2941 0.2742 0.2628 0.2347 0.2376 0.2504 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.19987828 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403942.92273365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.71401271 PAW double counting = 60785.40715136 -59163.64899930 entropy T*S EENTRO = -0.00137198 eigenvalues EBANDS = -2629.30025073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66234322 eV energy without entropy = -412.66097124 energy(sigma->0) = -412.66188590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9677 total energy-change (2. order) :-0.2394630E-02 (-0.7660577E-05) number of electron 674.0000009 magnetization 0.0238403 augmentation part 200.0817273 magnetization 0.0098770 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.202398 electrons x Angstroem Tr[quadrupol] -14397.735465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001198 eV added-field ion interaction 19.787385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75354E-02 rms(broyden)= 0.75350E-02 rms(prec ) = 0.10440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 15.5552 8.6801 2.7570 2.7570 2.1709 2.1709 1.7665 1.7665 1.1713 1.1713 1.1456 0.7690 0.7690 0.7735 0.7422 0.7422 0.5948 0.5948 0.5194 0.5194 0.0860 0.4677 0.3810 0.3810 0.3863 0.1665 0.1718 0.1728 0.1924 0.1942 0.3301 0.3196 0.3105 0.3022 0.2923 0.2317 0.2387 0.2714 0.2630 0.2507 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.43847878 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403943.81257416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.71228046 PAW double counting = 60784.79079244 -59163.04305423 entropy T*S EENTRO = -0.00131355 eigenvalues EBANDS = -2628.63931767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66473785 eV energy without entropy = -412.66342430 energy(sigma->0) = -412.66430000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8619 total energy-change (2. order) :-0.2547210E-02 (-0.4990630E-05) number of electron 674.0000009 magnetization 0.0225881 augmentation part 200.0822974 magnetization 0.0186336 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.197188 electrons x Angstroem Tr[quadrupol] -14397.790925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001138 eV added-field ion interaction 19.278033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42138E-02 rms(broyden)= 0.42135E-02 rms(prec ) = 0.59039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 15.5567 8.8439 2.1755 2.1755 2.9156 2.7055 1.7637 1.7637 1.1890 1.1890 1.1376 0.9391 0.7734 0.7734 0.7763 0.7763 0.5610 0.5610 0.5981 0.5981 0.0824 0.4651 0.4078 0.3892 0.3892 0.1665 0.1718 0.1727 0.1925 0.1942 0.3495 0.3314 0.3205 0.3118 0.2955 0.2835 0.2304 0.2704 0.2636 0.2392 0.2507 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.92918827 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403945.29046719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.71405498 PAW double counting = 60783.87648110 -59162.13064267 entropy T*S EENTRO = -0.00129726 eigenvalues EBANDS = -2626.65457238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66728506 eV energy without entropy = -412.66598780 energy(sigma->0) = -412.66685264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7732 total energy-change (2. order) :-0.1325051E-02 (-0.2947118E-05) number of electron 674.0000009 magnetization 0.0168607 augmentation part 200.0821356 magnetization 0.0125281 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.193620 electrons x Angstroem Tr[quadrupol] -14397.834402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction 18.929256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21654E-02 rms(broyden)= 0.21648E-02 rms(prec ) = 0.25065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 15.8739 8.9293 3.1373 2.1804 2.1804 2.6103 1.8194 1.7348 1.2558 1.2558 1.1005 1.1005 0.8456 0.8456 0.7711 0.7711 0.7089 0.5937 0.5937 0.5731 0.0761 0.4760 0.4760 0.3925 0.3766 0.3766 0.1665 0.1727 0.1717 0.1925 0.1942 0.2258 0.3428 0.3289 0.3120 0.3039 0.2847 0.2847 0.2411 0.2494 0.2513 0.2648 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.58045214 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403946.49097955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.71732862 PAW double counting = 60783.68673044 -59161.94201079 entropy T*S EENTRO = -0.00127337 eigenvalues EBANDS = -2625.10882768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66861012 eV energy without entropy = -412.66733675 energy(sigma->0) = -412.66818566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7483 total energy-change (2. order) :-0.1089066E-02 (-0.2441127E-05) number of electron 674.0000009 magnetization 0.0006095 augmentation part 200.0819095 magnetization -0.0032262 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.190230 electrons x Angstroem Tr[quadrupol] -14397.844368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001059 eV added-field ion interaction 18.030293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19155E-02 rms(broyden)= 0.19150E-02 rms(prec ) = 0.23067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 16.5145 9.1184 3.4288 2.1788 2.1788 2.5744 1.8191 1.7317 1.5529 1.5529 1.1263 1.1263 0.8389 0.8389 0.8386 0.7131 0.7131 0.6268 0.6268 0.5540 0.5540 0.0700 0.4653 0.4107 0.3859 0.3859 0.3603 0.1665 0.1726 0.1717 0.1925 0.1942 0.2258 0.3340 0.3173 0.3173 0.3002 0.2883 0.2720 0.2412 0.2641 0.2494 0.2511 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.68152673 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403947.61659429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72011929 PAW double counting = 60783.41518056 -59161.67123131 entropy T*S EENTRO = -0.00126485 eigenvalues EBANDS = -2623.08740539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66969918 eV energy without entropy = -412.66843433 energy(sigma->0) = -412.66927756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7226 total energy-change (2. order) :-0.7950223E-03 (-0.1808287E-05) number of electron 674.0000009 magnetization 0.0084809 augmentation part 200.0816141 magnetization 0.0074440 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.186364 electrons x Angstroem Tr[quadrupol] -14397.844594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001016 eV added-field ion interaction 17.107788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13234E-02 rms(broyden)= 0.13228E-02 rms(prec ) = 0.17073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 12.3707 9.3370 3.5137 2.5716 2.1081 2.1081 1.7952 1.7952 1.5607 1.1898 1.1898 0.6896 0.6896 0.8372 0.6874 0.6874 0.7098 0.5605 0.5605 0.0701 0.4875 0.3828 0.3828 0.3878 0.1664 0.1717 0.1722 0.1923 0.3611 0.2161 0.3393 0.3176 0.3176 0.2986 0.2359 0.2675 0.2705 0.2555 0.2495 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.75906399 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403948.56503657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72187289 PAW double counting = 60783.05312840 -59161.30957083 entropy T*S EENTRO = -0.00128279 eigenvalues EBANDS = -2621.21863937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67049420 eV energy without entropy = -412.66921141 energy(sigma->0) = -412.67006660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.3815948E-03 (-0.9230213E-06) number of electron 674.0000009 magnetization 0.0176119 augmentation part 200.0814549 magnetization 0.0151638 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.184085 electrons x Angstroem Tr[quadrupol] -14397.840591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000991 eV added-field ion interaction 16.349310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14119E-02 rms(broyden)= 0.14114E-02 rms(prec ) = 0.19075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 12.3219 9.7031 3.7136 2.1032 2.1032 2.5459 2.0665 1.8026 1.5375 1.2011 1.2011 0.7677 0.7677 0.8616 0.7637 0.6670 0.6670 0.0709 0.5552 0.5552 0.5305 0.4101 0.3808 0.3808 0.1664 0.1717 0.1722 0.1924 0.2150 0.3711 0.3461 0.3461 0.3164 0.3164 0.2964 0.2360 0.2556 0.2461 0.2495 0.2675 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.00061158 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403949.27772424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72325835 PAW double counting = 60783.07700631 -59161.33461443 entropy T*S EENTRO = -0.00128721 eigenvalues EBANDS = -2619.74809624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67087580 eV energy without entropy = -412.66958858 energy(sigma->0) = -412.67044673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6658 total energy-change (2. order) :-0.3315473E-03 (-0.6967736E-06) number of electron 674.0000009 magnetization 0.0152069 augmentation part 200.0813583 magnetization 0.0111024 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.182621 electrons x Angstroem Tr[quadrupol] -14397.830864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction 15.674448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12697E-02 rms(broyden)= 0.12692E-02 rms(prec ) = 0.14602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 12.3368 9.7926 4.0690 2.1000 2.1000 2.5059 2.5059 1.5985 1.4535 1.2221 1.2221 1.0713 0.8037 0.8037 0.8279 0.6251 0.6251 0.6057 0.5772 0.5772 0.0729 0.4321 0.3793 0.3793 0.1664 0.1717 0.1722 0.1924 0.2084 0.3704 0.3611 0.3413 0.3185 0.3185 0.2997 0.2325 0.2721 0.2679 0.2622 0.2553 0.2495 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.32576449 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403949.75554641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72396232 PAW double counting = 60783.20434212 -59161.46271758 entropy T*S EENTRO = -0.00128664 eigenvalues EBANDS = -2618.59569573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67120735 eV energy without entropy = -412.66992070 energy(sigma->0) = -412.67077846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4934 total energy-change (2. order) :-0.1794071E-03 (-0.3087821E-06) number of electron 674.0000009 magnetization 0.0018090 augmentation part 200.0813181 magnetization -0.0014736 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.181329 electrons x Angstroem Tr[quadrupol] -14397.823753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000962 eV added-field ion interaction 15.022534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86912E-03 rms(broyden)= 0.86836E-03 rms(prec ) = 0.91743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 12.6140 9.5873 4.2823 2.1898 2.1898 2.5722 2.5722 1.5705 1.4982 1.4982 1.2447 1.2447 0.8180 0.7122 0.7122 0.6769 0.6769 0.6780 0.5726 0.5726 0.0725 0.5278 0.4184 0.3692 0.3692 0.3772 0.1664 0.1716 0.1724 0.1922 0.1922 0.3466 0.3364 0.3167 0.3167 0.2969 0.2258 0.2675 0.2700 0.2554 0.2431 0.2501 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.67386496 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403950.23427234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72477649 PAW double counting = 60783.22823830 -59161.48725188 entropy T*S EENTRO = -0.00127645 eigenvalues EBANDS = -2617.46543593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67138675 eV energy without entropy = -412.67011030 energy(sigma->0) = -412.67096127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6446 total energy-change (2. order) :-0.1493326E-03 (-0.3835269E-06) number of electron 674.0000009 magnetization -0.0011817 augmentation part 200.0815454 magnetization -0.0017574 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.182476 electrons x Angstroem Tr[quadrupol] -14397.424575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000974 eV added-field ion interaction 6.950935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16019E-02 rms(broyden)= 0.16014E-02 rms(prec ) = 0.23618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 12.6045 9.4527 4.3044 2.2187 2.2187 2.6527 2.6527 1.6505 1.6505 1.5380 1.2402 1.2402 0.7231 0.7231 0.8372 0.6962 0.6962 0.6781 0.0424 0.5833 0.5833 0.5266 0.5266 0.4157 0.3770 0.3770 0.3773 0.1663 0.1913 0.1917 0.1717 0.1718 0.3462 0.3276 0.3168 0.3168 0.2254 0.2970 0.2673 0.2703 0.2556 0.2501 0.2453 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60225296 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403950.48264357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72464392 PAW double counting = 60783.12578283 -59161.38515079 entropy T*S EENTRO = -0.00126673 eigenvalues EBANDS = -2609.14512478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67153608 eV energy without entropy = -412.67026936 energy(sigma->0) = -412.67111384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3459 total energy-change (2. order) :-0.8333261E-04 (-0.9133903E-07) number of electron 674.0000009 magnetization 0.0018316 augmentation part 200.0815687 magnetization 0.0019931 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.182321 electrons x Angstroem Tr[quadrupol] -14397.236240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000972 eV added-field ion interaction 3.137163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77749E-03 rms(broyden)= 0.77666E-03 rms(prec ) = 0.11614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 10.8457 4.2664 2.8806 2.8806 1.9708 1.9708 1.9825 1.9825 1.8041 1.1767 0.9463 0.9463 0.7445 0.7445 0.8494 0.6594 0.6594 0.0466 0.5624 0.5624 0.4187 0.4187 0.4222 0.3898 0.1663 0.1723 0.1917 0.1952 0.2092 0.3584 0.3377 0.3309 0.3120 0.3007 0.2984 0.2704 0.2633 0.2507 0.2449 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.78848278 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403950.55758117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72442240 PAW double counting = 60783.09455511 -59161.35399324 entropy T*S EENTRO = -0.00126988 eigenvalues EBANDS = -2605.25620549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67161942 eV energy without entropy = -412.67034954 energy(sigma->0) = -412.67119612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4638 total energy-change (2. order) :-0.8287898E-04 (-0.1438734E-06) number of electron 674.0000009 magnetization 0.0005280 augmentation part 200.0814959 magnetization -0.0000720 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.181590 electrons x Angstroem Tr[quadrupol] -14397.128736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000965 eV added-field ion interaction 0.957382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59792E-03 rms(broyden)= 0.59670E-03 rms(prec ) = 0.86242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1190 10.8427 4.7832 2.9188 2.9188 2.0001 2.0001 2.0636 2.0636 1.8182 1.1736 1.0596 0.7428 0.7428 0.8969 0.8969 0.0255 0.7015 0.7015 0.5930 0.5930 0.6191 0.4192 0.4192 0.4111 0.1663 0.1722 0.1918 0.1953 0.2085 0.3638 0.3375 0.3250 0.3250 0.3175 0.2989 0.2989 0.2694 0.2642 0.2509 0.2444 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60870992 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403950.60528630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72430172 PAW double counting = 60783.09791739 -59161.35703266 entropy T*S EENTRO = -0.00127870 eigenvalues EBANDS = -2603.02900376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67170230 eV energy without entropy = -412.67042360 energy(sigma->0) = -412.67127606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4092 total energy-change (2. order) :-0.6183675E-04 (-0.1139600E-06) number of electron 674.0000009 magnetization 0.0007727 augmentation part 200.0814747 magnetization 0.0005009 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.180423 electrons x Angstroem Tr[quadrupol] -14397.113966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction 0.412916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97685E-03 rms(broyden)= 0.97617E-03 rms(prec ) = 0.14456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 10.8454 4.9185 2.8766 2.8766 1.9079 1.9079 2.0782 2.0782 1.9027 1.3522 1.1671 0.9663 0.9663 0.7462 0.7462 0.8147 0.0215 0.6859 0.6428 0.6428 0.5744 0.4874 0.4216 0.4216 0.4121 0.1663 0.1720 0.2050 0.1920 0.1943 0.3654 0.3368 0.3303 0.3163 0.3163 0.2972 0.2923 0.2644 0.2694 0.2509 0.2447 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06425659 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403950.80278419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72444343 PAW double counting = 60783.06385996 -59161.32285933 entropy T*S EENTRO = -0.00128110 eigenvalues EBANDS = -2602.28736959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67176413 eV energy without entropy = -412.67048303 energy(sigma->0) = -412.67133710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3123 total energy-change (2. order) :-0.2209923E-04 (-0.4909944E-07) number of electron 674.0000009 magnetization -0.0004806 augmentation part 200.0814696 magnetization -0.0007905 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.179934 electrons x Angstroem Tr[quadrupol] -14397.120205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000947 eV added-field ion interaction 0.411795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84052E-03 rms(broyden)= 0.83976E-03 rms(prec ) = 0.12462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 10.8798 5.1123 2.9659 2.9659 2.7122 1.8072 1.8072 1.7723 1.7723 1.7041 1.1668 1.0079 1.0079 0.7537 0.7537 0.8614 0.6855 0.6855 0.0248 0.6360 0.5795 0.5228 0.4234 0.4234 0.4122 0.1663 0.1721 0.1920 0.1944 0.2057 0.3653 0.3383 0.3290 0.3259 0.3160 0.2928 0.2972 0.2696 0.2658 0.2418 0.2438 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06314083 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403950.89353597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72453825 PAW double counting = 60783.06722372 -59161.32618621 entropy T*S EENTRO = -0.00127970 eigenvalues EBANDS = -2602.19565724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67178623 eV energy without entropy = -412.67050653 energy(sigma->0) = -412.67135967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2830 total energy-change (2. order) :-0.1100127E-04 (-0.3031112E-07) number of electron 674.0000009 magnetization 0.0014147 augmentation part 200.0814844 magnetization 0.0013867 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.179593 electrons x Angstroem Tr[quadrupol] -14397.125891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000944 eV added-field ion interaction 0.411016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53999E-03 rms(broyden)= 0.53881E-03 rms(prec ) = 0.80385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 10.9044 5.2701 2.9771 2.9771 2.9506 1.8571 1.8571 1.8535 1.8006 1.8006 1.2127 1.0094 1.0094 0.9618 0.7498 0.7498 0.7047 0.7047 0.0246 0.6249 0.6104 0.5329 0.5329 0.4226 0.4226 0.4110 0.1663 0.1721 0.1802 0.1914 0.2029 0.2074 0.3644 0.2450 0.2461 0.2507 0.2645 0.2696 0.3370 0.3240 0.3240 0.2948 0.2972 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06236482 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403950.97339357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72462369 PAW double counting = 60783.05456736 -59161.31355359 entropy T*S EENTRO = -0.00127790 eigenvalues EBANDS = -2602.11509813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67179723 eV energy without entropy = -412.67051934 energy(sigma->0) = -412.67137127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2852 total energy-change (2. order) :-0.2328305E-04 (-0.3090786E-07) number of electron 674.0000009 magnetization 0.0005246 augmentation part 200.0814715 magnetization 0.0000518 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.179196 electrons x Angstroem Tr[quadrupol] -14397.157371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000939 eV added-field ion interaction 0.944762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49217E-03 rms(broyden)= 0.49088E-03 rms(prec ) = 0.72355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 10.3389 5.8341 4.6487 2.9489 2.7305 1.8713 1.8713 1.3502 1.1794 0.8405 0.8405 1.0079 0.7764 0.7764 0.7766 0.7766 0.0137 0.6819 0.6208 0.5992 0.5203 0.4382 0.4053 0.1663 0.1705 0.1727 0.2042 0.3762 0.3651 0.3537 0.3326 0.2322 0.3213 0.3112 0.2968 0.2823 0.2712 0.2450 0.2458 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59611492 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403951.03684393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72469462 PAW double counting = 60783.06120745 -59161.32011776 entropy T*S EENTRO = -0.00127720 eigenvalues EBANDS = -2602.58556870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67182052 eV energy without entropy = -412.67054331 energy(sigma->0) = -412.67139478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.8895317E-05 (-0.2999020E-07) number of electron 674.0000009 magnetization 0.0005246 augmentation part 200.0814715 magnetization 0.0000518 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.178958 electrons x Angstroem Tr[quadrupol] -14397.187768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000937 eV added-field ion interaction 1.477457 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12881229 Ewald energy TEWEN = 354109.93933677 -Hartree energ DENC = -403951.07585648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.72467723 PAW double counting = 60783.03868713 -59161.29753822 entropy T*S EENTRO = -0.00127582 eigenvalues EBANDS = -2603.07930563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67182941 eV energy without entropy = -412.67055360 energy(sigma->0) = -412.67140414 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0059 2 -73.9956 3 -74.0070 4 -73.9990 5 -74.0002 6 -73.9922 7 -74.0012 8 -73.9973 9 -74.0078 10 -74.0037 11 -74.0080 12 -74.0037 13 -74.0033 14 -74.0032 15 -74.0027 16 -73.9997 17 -74.5370 18 -74.5295 19 -74.5256 20 -74.5237 21 -74.5216 22 -74.5230 23 -74.5125 24 -74.5307 25 -74.5268 26 -74.5229 27 -74.5223 28 -74.5286 29 -74.5387 30 -74.5388 31 -74.5238 32 -74.5354 33 -74.5321 34 -74.5138 35 -74.5545 36 -74.5343 37 -74.5187 38 -74.5241 39 -74.5283 40 -74.5345 41 -74.5126 42 -74.5143 43 -74.5081 44 -74.5149 45 -74.5004 46 -74.5277 47 -74.5620 48 -74.5131 49 -73.9993 50 -73.9957 51 -74.0186 52 -73.9964 53 -74.0491 54 -73.9933 55 -73.9960 56 -74.0178 57 -74.0046 58 -73.9954 59 -74.0078 60 -74.0113 61 -74.0195 62 -74.0102 63 -74.0109 64 -74.0183 65 -37.8450 66 -38.7313 67 -39.7229 68 -40.4931 69 -76.5957 70 -76.4886 71 -75.5002 72 -76.1141 73 -94.5644 E-fermi : -0.3504 XC(G=0): -5.1500 alpha+bet : -5.3816 Fermi energy: -0.3504031504 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.0689 1.00000 2 -21.1247 1.00000 3 -19.5990 1.00000 4 -18.3239 1.00000 5 -11.2907 1.00000 6 -9.9648 1.00000 7 -8.8891 1.00000 8 -8.5962 1.00000 9 -8.2242 1.00000 10 -8.1307 1.00000 11 -8.1264 1.00000 12 -8.1246 1.00000 13 -8.1216 1.00000 14 -8.1187 1.00000 15 -8.0896 1.00000 16 -7.4751 1.00000 17 -7.4345 1.00000 18 -7.1970 1.00000 19 -7.1938 1.00000 20 -7.1918 1.00000 21 -7.0551 1.00000 22 -7.0529 1.00000 23 -7.0518 1.00000 24 -7.0360 1.00000 25 -7.0264 1.00000 26 -7.0230 1.00000 27 -7.0216 1.00000 28 -7.0159 1.00000 29 -7.0099 1.00000 30 -6.5944 1.00000 31 -6.5919 1.00000 32 -6.5898 1.00000 33 -6.3862 1.00000 34 -6.3411 1.00000 35 -6.2927 1.00000 36 -6.2904 1.00000 37 -6.2883 1.00000 38 -6.2860 1.00000 39 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392 2.7783 0.00000 393 3.2092 0.00000 394 3.3575 0.00000 395 3.3683 0.00000 396 3.3923 0.00000 397 3.4287 0.00000 398 3.4626 0.00000 399 3.5234 0.00000 400 4.2619 0.00000 401 4.3442 0.00000 402 4.3775 0.00000 403 4.3810 0.00000 404 4.4887 0.00000 405 4.6399 0.00000 406 5.0210 0.00000 407 5.1130 0.00000 408 5.1637 0.00000 409 5.2173 0.00000 410 5.2512 0.00000 411 5.2804 0.00000 412 5.2927 0.00000 413 5.3283 0.00000 414 5.5841 0.00000 415 5.6812 0.00000 416 5.6881 0.00000 417 5.7460 0.00000 418 5.7784 0.00000 419 5.8028 0.00000 420 5.8234 0.00000 421 5.9965 0.00000 422 6.1399 0.00000 423 6.1500 0.00000 424 6.2213 0.00000 425 6.2671 0.00000 426 6.2800 0.00000 427 6.3109 0.00000 428 6.3827 0.00000 429 6.4268 0.00000 430 6.6643 0.00000 431 6.6815 0.00000 432 6.7246 0.00000 433 6.7732 0.00000 434 6.8760 0.00000 435 6.9015 0.00000 436 6.9374 0.00000 437 7.0028 0.00000 438 7.0215 0.00000 439 7.0360 0.00000 440 7.0520 0.00000 441 7.1830 0.00000 442 7.2861 0.00000 443 7.3119 0.00000 444 7.3774 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.82247 E6 (eV) : -20.0104 E8 (eV) : -17.8121 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389805.99587388851.87936************ -460.34580 -115.32461 104.73225 Hartree399922.16489399211.89604************ -311.77269 -100.95614 101.15194 E(xc) -2988.54624 -2989.48757 -3007.39760 -0.66432 -0.08661 -0.05058 Local ************************807555.39340 758.64972 216.16815 -209.35479 n-local 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-0.020191 8.23405 1.56361 0.03256 -0.006683 0.008570 -0.006115 6.84774 3.96502 0.03356 0.001049 0.003123 0.010269 5.46252 1.56510 0.03333 -0.013121 -0.002225 0.004629 4.07555 3.96552 0.03313 0.000429 -0.010520 -0.005049 12.39189 7.16323 2.32641 -0.028036 0.005442 -0.080587 11.00601 4.76430 2.32562 -0.005493 -0.009961 -0.072403 9.61929 7.16474 2.32873 0.000990 0.011403 -0.071039 13.78081 4.76498 2.33062 -0.020810 -0.026964 -0.100177 11.00415 9.56487 2.32621 -0.003294 -0.008219 -0.069662 4.07688 2.36754 2.33049 0.010598 -0.024050 -0.075930 8.23443 9.56585 2.32352 0.008913 0.011836 -0.105984 12.39562 2.36705 2.33237 0.020658 -0.009695 -0.073605 8.23084 4.76544 2.32852 0.002769 0.003859 -0.067215 6.84555 7.16260 2.32892 0.022026 -0.001754 -0.054715 5.45950 4.76517 2.33295 0.020019 -0.023595 -0.112758 15.16312 7.15989 2.32880 0.008397 0.010375 -0.069736 9.61953 2.36429 2.32600 0.011088 -0.009200 -0.067878 13.77717 9.56400 2.32710 -0.012133 0.012233 -0.051034 6.84437 2.36598 2.32983 -0.006986 -0.015025 -0.085736 16.54897 9.56063 2.32951 0.010643 -0.011455 -0.033087 5.46242 3.16081 4.58444 0.039786 -0.002191 0.090290 4.07613 5.55865 4.57619 -0.009247 0.003264 0.041418 2.69816 3.16104 4.58699 -0.040444 -0.024785 0.064072 12.38838 5.55583 4.57065 -0.031134 -0.005531 0.082087 6.85182 0.76081 4.57500 0.008722 0.001145 0.124088 11.00471 7.95796 4.57413 -0.002008 0.000987 0.072277 4.07530 0.75648 4.57335 0.008456 -0.007917 0.064276 13.77700 7.96135 4.56928 0.000019 0.031259 0.097181 9.61818 5.55286 4.57783 -0.001158 0.001140 0.119170 8.23642 3.15747 4.57054 0.009260 -0.019944 0.167969 6.84838 5.55589 4.58339 0.038769 -0.004994 0.038481 11.00365 3.15725 4.57544 -0.002588 0.006216 0.117149 8.23255 7.96120 4.57240 0.005117 -0.010516 0.073140 1.30101 0.75928 4.57117 0.002939 -0.002369 0.084040 5.46141 7.95417 4.58212 0.011725 0.024183 0.073225 9.61780 0.76145 4.57617 -0.005550 -0.008091 0.122410 6.86897 3.93281 6.87889 -0.085483 -0.012650 -0.128130 5.46058 1.53825 6.86819 0.008024 0.023824 0.035708 4.06166 3.94451 6.87491 0.009549 0.034304 -0.122211 8.23590 1.55275 6.90182 0.007608 -0.025679 0.030594 5.46874 6.36922 6.85902 -0.010022 -0.075520 -0.153094 15.15711 8.75945 6.87305 -0.016563 0.017328 0.027932 13.75473 6.36230 6.85196 0.007850 0.012547 -0.069728 12.38726 8.75222 6.87220 0.009359 0.037946 -0.002345 2.68532 1.54056 6.86953 0.004275 0.007401 0.034379 12.38168 3.94895 6.87172 -0.031362 0.014098 0.021806 11.00558 1.54858 6.87423 -0.018879 0.015463 -0.004384 9.61961 3.94562 6.90050 0.024154 -0.023216 0.060622 9.61898 8.74744 6.87401 -0.007062 0.003592 -0.006165 8.24539 6.35487 6.88463 0.047081 0.000723 0.126630 6.85302 8.75582 6.87154 0.019295 0.012858 0.023522 11.00225 6.35045 6.87630 -0.021389 -0.019829 -0.010406 8.24345 3.40131 9.28965 0.330703 1.469593 1.504347 8.15038 5.53128 8.89945 -0.980214 -1.246600 1.586742 5.55194 4.75219 9.44283 0.432911 -0.121251 0.273812 4.80040 6.06183 9.39930 -0.161625 1.104471 0.425520 7.54318 4.88241 9.58747 1.630855 0.358823 -2.681139 4.71464 5.14747 9.13671 -0.579785 -0.822777 -0.461616 8.91345 3.47958 10.92405 -3.872772 0.533612 -0.394605 6.16656 4.86727 11.37438 0.756415 -1.969220 1.098286 7.63505 4.55236 11.39376 2.423528 0.723991 -1.379111 ----------------------------------------------------------------------------------- total drift: -0.000221 0.000040 -0.004406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -450.4943037787 eV energy without entropy= -450.4930279620 energy(sigma->0) = -450.49387851 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.790 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.202 7.792 10 0.375 0.214 7.202 7.792 11 0.375 0.214 7.202 7.791 12 0.376 0.214 7.202 7.792 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.197 7.838 19 0.366 0.274 7.197 7.837 20 0.366 0.275 7.199 7.840 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.838 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.198 7.840 29 0.366 0.274 7.196 7.836 30 0.366 0.275 7.196 7.837 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.196 7.836 33 0.366 0.275 7.196 7.836 34 0.366 0.275 7.201 7.842 35 0.366 0.276 7.193 7.835 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.275 7.198 7.839 41 0.366 0.273 7.199 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.200 7.839 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.840 46 0.366 0.274 7.197 7.838 47 0.367 0.276 7.192 7.835 48 0.366 0.273 7.199 7.838 49 0.368 0.213 7.219 7.800 50 0.375 0.214 7.205 7.794 51 0.358 0.210 7.212 7.780 52 0.373 0.214 7.202 7.790 53 0.364 0.216 7.214 7.794 54 0.375 0.214 7.205 7.794 55 0.375 0.213 7.212 7.800 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.203 7.793 58 0.375 0.213 7.205 7.793 59 0.375 0.215 7.202 7.792 60 0.373 0.216 7.204 7.793 61 0.376 0.216 7.201 7.793 62 0.382 0.224 7.212 7.818 63 0.376 0.216 7.203 7.794 64 0.376 0.216 7.201 7.793 65 0.619 0.129 0.047 0.794 66 0.994 0.492 0.233 1.719 67 1.164 0.680 0.364 2.209 68 1.202 0.669 0.375 2.245 69 0.155 0.617 0.000 0.772 70 0.147 0.642 0.000 0.790 71 0.159 0.600 0.000 0.759 72 0.156 0.620 0.000 0.776 73 0.538 0.643 0.080 1.261 -------------------------------------------------- tot 28.82 20.73 461.96 511.51 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): 5936.019 User time (sec): 4762.027 System time (sec): 1173.992 Elapsed time (sec): 5948.121 Maximum memory used (kb): 217540. Average memory used (kb): N/A Minor page faults: 371302 Major page faults: 9 Voluntary context switches: 3815