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 2024.09.30 11:28:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 13 2.77 6 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.80 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 18 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 46 2.77 18 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 27 2.77 26 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 49 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.77 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 33 2.78 43 2.78 49 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 62 2.77 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.079 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.411 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.23 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.561 0.382 0.336- 71 1.09 69 1.54 73 1.85 66 2.04 66 0.459 0.574 0.306- 69 1.01 65 2.04 62 2.23 67 0.246 0.510 0.329- 70 0.98 68 1.54 68 0.102 0.643 0.329- 70 0.97 67 1.54 69 0.426 0.518 0.324- 66 1.01 65 1.54 70 0.151 0.547 0.319- 68 0.97 67 0.98 71 0.595 0.339 0.370- 65 1.09 72 0.351 0.457 0.399- 73 0.464 0.483 0.387- 65 1.85 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660882900 0.662983440 0.000649160 0.411113870 0.913008600 0.000556130 0.410999050 0.663101980 0.000563240 0.160843230 0.913068760 0.000838480 0.910914180 0.412893490 0.000701990 0.911199150 0.162723400 0.001043530 0.661078750 0.412874980 0.000692640 0.160996020 0.163102720 0.000717000 0.910948980 0.912995960 0.001032660 0.910683130 0.663135990 0.000542360 0.660872650 0.912957140 0.000796540 0.160909160 0.663039690 0.000490300 0.661068810 0.162744930 0.000888870 0.411148030 0.412815280 0.000638140 0.411111860 0.162776260 0.000846430 0.161009370 0.412863160 0.000502160 0.744478030 0.745826270 0.079728520 0.744743700 0.495541670 0.079676200 0.494484360 0.746147430 0.079604780 0.994570540 0.495803780 0.079437890 0.494611800 0.995816490 0.079946420 0.244776650 0.246007430 0.079783680 0.244581060 0.996317700 0.079615420 0.995011200 0.245719790 0.079948540 0.494602850 0.495806230 0.079507060 0.244447220 0.745857060 0.079581770 0.244532060 0.495728280 0.079328660 0.994621370 0.745657480 0.079685600 0.744878400 0.245471550 0.079876150 0.744493810 0.995773790 0.080042760 0.494620230 0.245749840 0.079853680 0.994924450 0.995265580 0.080290560 0.328381720 0.328490530 0.157327320 0.077857860 0.578491230 0.156729960 0.078002390 0.328467870 0.157478080 0.827941960 0.578215760 0.157193260 0.578118910 0.078865710 0.157818250 0.578043040 0.828804450 0.157586030 0.327916580 0.078985120 0.157656730 0.827761180 0.829255840 0.157489550 0.578515930 0.578502190 0.157116130 0.578903710 0.328358190 0.157263910 0.328197410 0.578624940 0.156792600 0.828649390 0.327939760 0.157545300 0.327493080 0.829982360 0.157023600 0.078006650 0.078703930 0.157773700 0.078338270 0.828241220 0.157863880 0.828308990 0.078515300 0.157934250 0.412438330 0.410345040 0.235447830 0.411740580 0.161024320 0.236892740 0.160598170 0.410567860 0.235486800 0.661765210 0.161395600 0.236987290 0.161282640 0.661429860 0.235532540 0.910977340 0.911850120 0.237120530 0.909366760 0.662436120 0.235472630 0.661033210 0.912060930 0.236937710 0.161304820 0.161050550 0.236888970 0.910763610 0.411512110 0.236632400 0.911300580 0.161499280 0.237086100 0.662342000 0.411261140 0.236314430 0.411337360 0.912047870 0.236691170 0.411842660 0.663621970 0.234967720 0.161586000 0.911977200 0.236807740 0.661339820 0.661784680 0.236618210 0.560637490 0.381694150 0.335565920 0.459202730 0.573592760 0.305784590 0.246499360 0.509895570 0.328966720 0.101798860 0.642789810 0.328987750 0.425581570 0.518359780 0.323828540 0.150587580 0.546523440 0.318534060 0.595328570 0.339129840 0.370060550 0.351360470 0.457098910 0.399387520 0.463554450 0.483350000 0.386781060 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66088290 0.66298344 0.00064916 0.41111387 0.91300860 0.00055613 0.41099905 0.66310198 0.00056324 0.16084323 0.91306876 0.00083848 0.91091418 0.41289349 0.00070199 0.91119915 0.16272340 0.00104353 0.66107875 0.41287498 0.00069264 0.16099602 0.16310272 0.00071700 0.91094898 0.91299596 0.00103266 0.91068313 0.66313599 0.00054236 0.66087265 0.91295714 0.00079654 0.16090916 0.66303969 0.00049030 0.66106881 0.16274493 0.00088887 0.41114803 0.41281528 0.00063814 0.41111186 0.16277626 0.00084643 0.16100937 0.41286316 0.00050216 0.74447803 0.74582627 0.07972852 0.74474370 0.49554167 0.07967620 0.49448436 0.74614743 0.07960478 0.99457054 0.49580378 0.07943789 0.49461180 0.99581649 0.07994642 0.24477665 0.24600743 0.07978368 0.24458106 0.99631770 0.07961542 0.99501120 0.24571979 0.07994854 0.49460285 0.49580623 0.07950706 0.24444722 0.74585706 0.07958177 0.24453206 0.49572828 0.07932866 0.99462137 0.74565748 0.07968560 0.74487840 0.24547155 0.07987615 0.74449381 0.99577379 0.08004276 0.49462023 0.24574984 0.07985368 0.99492445 0.99526558 0.08029056 0.32838172 0.32849053 0.15732732 0.07785786 0.57849123 0.15672996 0.07800239 0.32846787 0.15747808 0.82794196 0.57821576 0.15719326 0.57811891 0.07886571 0.15781825 0.57804304 0.82880445 0.15758603 0.32791658 0.07898512 0.15765673 0.82776118 0.82925584 0.15748955 0.57851593 0.57850219 0.15711613 0.57890371 0.32835819 0.15726391 0.32819741 0.57862494 0.15679260 0.82864939 0.32793976 0.15754530 0.32749308 0.82998236 0.15702360 0.07800665 0.07870393 0.15777370 0.07833827 0.82824122 0.15786388 0.82830899 0.07851530 0.15793425 0.41243833 0.41034504 0.23544783 0.41174058 0.16102432 0.23689274 0.16059817 0.41056786 0.23548680 0.66176521 0.16139560 0.23698729 0.16128264 0.66142986 0.23553254 0.91097734 0.91185012 0.23712053 0.90936676 0.66243612 0.23547263 0.66103321 0.91206093 0.23693771 0.16130482 0.16105055 0.23688897 0.91076361 0.41151211 0.23663240 0.91130058 0.16149928 0.23708610 0.66234200 0.41126114 0.23631443 0.41133736 0.91204787 0.23669117 0.41184266 0.66362197 0.23496772 0.16158600 0.91197720 0.23680774 0.66133982 0.66178468 0.23661821 0.56063749 0.38169415 0.33556592 0.45920273 0.57359276 0.30578459 0.24649936 0.50989557 0.32896672 0.10179886 0.64278981 0.32898775 0.42558157 0.51835978 0.32382854 0.15058758 0.54652344 0.31853406 0.59532857 0.33912984 0.37006055 0.35136047 0.45709891 0.39938752 0.46355445 0.48335000 0.38678106 position of ions in cartesian coordinates (Angst): 11.00235685 6.36565958 0.01885966 9.61919461 8.76628523 0.01615692 8.23257699 6.36679774 0.01636348 6.84480282 8.76686286 0.02435987 12.38806747 3.96441184 0.02039450 11.00442175 1.56239464 0.03031706 9.61806470 3.96423412 0.02012286 2.68909822 1.56603669 0.02083058 15.16074588 8.76616387 0.03000126 13.77271240 6.36712429 0.01575687 12.38795969 8.76579114 0.02314141 5.45951036 6.36619967 0.01424440 8.23137130 1.56260136 0.02582382 6.84677713 3.96366090 0.01853951 5.46029754 1.56290217 0.02459083 4.07378052 3.96412063 0.01458896 12.38840262 7.16107802 2.31630583 11.00390814 4.75796134 2.31478580 9.61852840 7.16416165 2.31271088 13.77516605 4.76047800 2.30786232 11.00396904 9.56136820 2.32263635 4.07754364 2.36204927 2.31790836 8.23468193 9.56618058 2.31302000 12.39372373 2.35928749 2.32269794 8.23208839 4.76050153 2.30987188 6.84478226 7.16137365 2.31204238 5.45914671 4.75975309 2.30468893 15.16078086 7.15945738 2.31505890 9.61915056 2.35690400 2.32059483 13.77414892 9.56095821 2.32543526 6.84610622 2.35957601 2.31994203 16.54783087 9.55607861 2.33263444 5.46170546 3.15401375 4.57073815 4.07003891 5.55440456 4.55338340 2.68564953 3.15379618 4.57511809 12.38461844 5.55175962 4.56684338 6.84673396 0.75723198 4.58500085 11.00314002 7.95779603 4.57825430 4.07342796 0.75837850 4.58030830 13.77424206 7.96213007 4.57545132 9.62084507 5.55450979 4.56460257 8.23848382 3.15274309 4.56889593 6.84626940 5.55568838 4.55520324 11.00506938 3.14872552 4.57707099 8.23184763 7.96910577 4.56191435 1.30114307 0.75567864 4.58370656 5.45984152 7.95238816 4.58632651 9.61862361 0.75386750 4.58837093 6.84738891 3.93994281 6.84032740 5.45755631 1.54608086 6.88230552 4.05649771 3.94208222 6.84145958 8.23161228 1.54964572 6.88505243 5.45472708 6.35074282 6.84278843 15.15470840 8.75516205 6.88892337 13.75423825 6.36040447 6.84104790 12.38477171 8.75718615 6.88361201 2.68114576 1.54633271 6.88219600 12.37874051 3.95114847 6.87474202 10.99876044 1.55064120 6.88792310 9.62312399 3.94873877 6.86550422 9.61634666 8.75706075 6.87644943 8.24481254 6.37179045 6.82637905 6.84698683 8.75638221 6.87983607 11.00077741 6.35414964 6.87432977 8.33163327 3.66485024 9.74899942 8.27081651 5.50737172 8.88377995 5.55949362 4.89578083 9.55727674 4.69190626 6.17176971 9.55788772 7.59188090 4.97705025 9.40800022 4.69917414 5.24746466 9.25418280 8.48029668 3.25616748 10.75115163 6.42940255 4.38885179 11.60317085 7.81880744 4.64090258 11.23692278 -------------------------------------------------------------------------------------------------------- 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 4614 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226470E+04 (-0.2538486E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14393.521678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737966 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404338.10875903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80765763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00150706 eigenvalues EBANDS = 2476.41870934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.47040688 eV energy without entropy = 4226.47191394 energy(sigma->0) = 4226.47090923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4329328E+04 (-0.3926716E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14393.521678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737966 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404338.10875903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80765763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00084980 eigenvalues EBANDS = -1852.91147423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.85741983 eV energy without entropy = -102.85826963 energy(sigma->0) = -102.85770310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3228678E+03 (-0.3023448E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14393.521678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737966 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404338.10875903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80765763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00702102 eigenvalues EBANDS = -2175.78543758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.72521197 eV energy without entropy = -425.73223299 energy(sigma->0) = -425.72755231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8548806E+01 (-0.8441365E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14393.521678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737966 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404338.10875903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80765763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01050435 eigenvalues EBANDS = -2184.33772676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.27401781 eV energy without entropy = -434.28452216 energy(sigma->0) = -434.27751926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.3009699E+00 (-0.3001134E+00) number of electron 674.0000009 magnetization 69.7829857 augmentation part 188.6938503 magnetization 54.6524812 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14393.521678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98539E+01 rms(broyden)= 0.98536E+01 rms(prec ) = 0.99226E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737966 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404338.10875903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80765763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01076345 eigenvalues EBANDS = -2184.63895580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.57498775 eV energy without entropy = -434.58575120 energy(sigma->0) = -434.57857557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.5689779E+02 (-0.1143210E+02) number of electron 674.0000009 magnetization 66.5620955 augmentation part 198.4848617 magnetization 47.9121496 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.102308 electrons x Angstroem Tr[quadrupol] -14384.434672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction 0.879342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67585E+01 rms(broyden)= 0.67583E+01 rms(prec ) = 0.69682E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53135025 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403613.91474460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.00819479 PAW double counting = 51989.99157940 -50281.11344868 entropy T*S EENTRO = 0.00160381 eigenvalues EBANDS = -2771.02673238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67719477 eV energy without entropy = -377.67879858 energy(sigma->0) = -377.67772937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10054 total energy-change (2. order) :-0.1399656E+03 (-0.1743463E+02) number of electron 674.0000009 magnetization 63.6494997 augmentation part 193.6742636 magnetization 52.8457720 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.017647 electrons x Angstroem Tr[quadrupol] -14405.274689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.119094 eV added-field ion interaction -47.441222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93178E+01 rms(broyden)= 0.93175E+01 rms(prec ) = 0.10747E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 1.3758 0.3339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.09199916 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404403.39477227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.97172104 PAW double counting = 56917.56027505 -55253.62206800 entropy T*S EENTRO = -0.00648427 eigenvalues EBANDS = -2014.08842299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.64274965 eV energy without entropy = -517.63626538 energy(sigma->0) = -517.64058822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.7696569E+02 (-0.7835672E+01) number of electron 674.0000010 magnetization 62.2483744 augmentation part 199.7022826 magnetization 49.4206925 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.117773 electrons x Angstroem Tr[quadrupol] -14398.275585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.131207 eV added-field ion interaction 68.751324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63472E+01 rms(broyden)= 0.63465E+01 rms(prec ) = 0.80658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 1.6500 0.5058 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.27243201 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403856.37170480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.04866685 PAW double counting = 59924.15203805 -58294.12577669 entropy T*S EENTRO = -0.01035409 eigenvalues EBANDS = -2571.48736269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.67705873 eV energy without entropy = -440.66670464 energy(sigma->0) = -440.67360737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) :-0.1258835E+02 (-0.4177165E+01) number of electron 674.0000009 magnetization 60.0067026 augmentation part 199.8704215 magnetization 46.9382654 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.253999 electrons x Angstroem Tr[quadrupol] -14386.933876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.148630 eV added-field ion interaction -59.723641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70866E+01 rms(broyden)= 0.70862E+01 rms(prec ) = 0.98929E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8061 2.0792 0.7228 0.2994 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.78004365 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403679.96556866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.02880646 PAW double counting = 60751.78181686 -59130.02563779 entropy T*S EENTRO = 0.01896536 eigenvalues EBANDS = -2623.72883226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.26540375 eV energy without entropy = -453.28436911 energy(sigma->0) = -453.27172554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10412 total energy-change (2. order) : 0.5967270E+02 (-0.4264406E+01) number of electron 674.0000010 magnetization 57.9748800 augmentation part 201.3828684 magnetization 40.2106921 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.990729 electrons x Angstroem Tr[quadrupol] -14399.228009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028715 eV added-field ion interaction 23.295141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42311E+01 rms(broyden)= 0.42307E+01 rms(prec ) = 0.49497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7516 2.2607 0.7559 0.3767 0.2596 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.91874090 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403895.05899178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.80713995 PAW double counting = 61761.43247453 -60148.62152391 entropy T*S EENTRO = 0.00702326 eigenvalues EBANDS = -2423.92256953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.59270395 eV energy without entropy = -393.59972720 energy(sigma->0) = -393.59504503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9617 total energy-change (2. order) : 0.1753538E+02 (-0.7802441E+00) number of electron 674.0000010 magnetization 56.9929955 augmentation part 201.0990523 magnetization 41.4294106 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.112228 electrons x Angstroem Tr[quadrupol] -14399.334679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction 2.303983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24981E+01 rms(broyden)= 0.24980E+01 rms(prec ) = 0.27952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7140 1.9779 0.8056 0.8056 0.2937 0.2937 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95592952 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403953.65162715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.77160039 PAW double counting = 62293.09918255 -60683.19694996 entropy T*S EENTRO = 0.00031163 eigenvalues EBANDS = -2323.88077362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.05732400 eV energy without entropy = -376.05763563 energy(sigma->0) = -376.05742788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) : 0.8658372E+00 (-0.5281084E+00) number of electron 674.0000010 magnetization 56.0591355 augmentation part 201.0100735 magnetization 40.9901983 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.020293 electrons x Angstroem Tr[quadrupol] -14397.538696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.113873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20777E+01 rms(broyden)= 0.20776E+01 rms(prec ) = 0.23439E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 1.8960 0.8699 0.8699 0.3937 0.2648 0.2648 0.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76617515 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403927.18182795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.62807122 PAW double counting = 61667.29645710 -60048.84055264 entropy T*S EENTRO = -0.00888423 eigenvalues EBANDS = -2356.69592810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.19148680 eV energy without entropy = -375.18260257 energy(sigma->0) = -375.18852539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10109 total energy-change (2. order) : 0.2366187E+00 (-0.2009260E+00) number of electron 674.0000010 magnetization 54.7655915 augmentation part 200.8482558 magnetization 38.6271941 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.104869 electrons x Angstroem Tr[quadrupol] -14397.118479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -1.527134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12579E+01 rms(broyden)= 0.12579E+01 rms(prec ) = 0.13107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6642 1.9573 0.9162 0.9162 0.6407 0.2841 0.2841 0.1069 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12485869 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403924.28835113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.88848278 PAW double counting = 61574.45142127 -59954.19653573 entropy T*S EENTRO = -0.00452496 eigenvalues EBANDS = -2357.77522168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.95486812 eV energy without entropy = -374.95034316 energy(sigma->0) = -374.95335980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.2791494E+01 (-0.9688146E-01) number of electron 674.0000010 magnetization 53.0229284 augmentation part 200.8149108 magnetization 36.8761462 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.230470 electrons x Angstroem Tr[quadrupol] -14397.156209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001554 eV added-field ion interaction -3.356173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11079E+01 rms(broyden)= 0.11078E+01 rms(prec ) = 0.11712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6564 1.9951 1.0161 1.0161 0.6472 0.1069 0.3199 0.3199 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29458748 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403935.12773818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47786123 PAW double counting = 61677.53642071 -60057.87537554 entropy T*S EENTRO = -0.01571700 eigenvalues EBANDS = -2344.88140363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.74636230 eV energy without entropy = -377.73064531 energy(sigma->0) = -377.74112330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10459 total energy-change (2. order) :-0.3957629E+01 (-0.9379956E-01) number of electron 674.0000010 magnetization 50.1178696 augmentation part 200.7203197 magnetization 33.8215016 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.251539 electrons x Angstroem Tr[quadrupol] -14397.517341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001851 eV added-field ion interaction -3.662991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10728E+01 rms(broyden)= 0.10727E+01 rms(prec ) = 0.11855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6931 2.0052 1.2041 1.2041 0.6549 0.6549 0.1069 0.3447 0.2760 0.2760 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98747295 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403956.37386778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.18301012 PAW double counting = 61722.84709118 -60102.89674165 entropy T*S EENTRO = 0.00033546 eigenvalues EBANDS = -2325.29629472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.70399179 eV energy without entropy = -381.70432726 energy(sigma->0) = -381.70410361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.6204433E+01 (-0.2384424E+00) number of electron 674.0000010 magnetization 47.2773477 augmentation part 200.3686639 magnetization 31.7742757 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.089711 electrons x Angstroem Tr[quadrupol] -14398.431702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -1.306396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93871E+00 rms(broyden)= 0.93868E+00 rms(prec ) = 0.98467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7265 1.9731 1.3937 1.3937 0.9523 0.5817 0.5817 0.1069 0.2854 0.2854 0.2291 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34568278 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403997.07970751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.71960698 PAW double counting = 61642.22383353 -60020.12412551 entropy T*S EENTRO = 0.00071123 eigenvalues EBANDS = -2291.83942911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.90842498 eV energy without entropy = -387.90913620 energy(sigma->0) = -387.90866205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.4638369E+01 (-0.1295390E+00) number of electron 674.0000010 magnetization 45.6938684 augmentation part 200.1655817 magnetization 30.8796130 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.010087 electrons x Angstroem Tr[quadrupol] -14399.079791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.146892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78123E+00 rms(broyden)= 0.78121E+00 rms(prec ) = 0.83542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 1.9704 1.4016 1.4016 1.0638 0.5713 0.5713 0.1069 0.3678 0.2833 0.2833 0.2418 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79920417 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404024.24077715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.85357258 PAW double counting = 61559.03756870 -59935.39420697 entropy T*S EENTRO = -0.00239818 eigenvalues EBANDS = -2269.44475973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.54679395 eV energy without entropy = -392.54439576 energy(sigma->0) = -392.54599455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) :-0.1246024E+01 (-0.3323774E-01) number of electron 674.0000010 magnetization 43.0350301 augmentation part 200.1161129 magnetization 28.5175639 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.030934 electrons x Angstroem Tr[quadrupol] -14399.238880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -0.450472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64002E+00 rms(broyden)= 0.64001E+00 rms(prec ) = 0.66200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7379 2.0526 2.0526 0.9657 0.9657 0.8067 0.8067 0.5605 0.1069 0.2831 0.2831 0.2773 0.2291 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20181444 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404031.17554756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.14329887 PAW double counting = 61539.15597582 -59915.24547906 entropy T*S EENTRO = -0.00528273 eigenvalues EBANDS = -2262.71260041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.79281798 eV energy without entropy = -393.78753525 energy(sigma->0) = -393.79105707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.2969619E+01 (-0.7080059E-01) number of electron 674.0000010 magnetization 40.3182035 augmentation part 200.1088001 magnetization 26.7251968 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.097370 electrons x Angstroem Tr[quadrupol] -14399.396124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -0.836903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62341E+00 rms(broyden)= 0.62340E+00 rms(prec ) = 0.65188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 2.2472 2.2472 0.9243 0.9243 0.8947 0.8947 0.5698 0.1069 0.3596 0.2848 0.2848 0.2565 0.2196 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81513476 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404034.28724113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.21066584 PAW double counting = 61470.92155194 -59846.36903010 entropy T*S EENTRO = -0.01072142 eigenvalues EBANDS = -2260.88779991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.76243738 eV energy without entropy = -396.75171596 energy(sigma->0) = -396.75886358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11723 total energy-change (2. order) :-0.2719995E+01 (-0.7511090E-01) number of electron 674.0000010 magnetization 38.8407596 augmentation part 200.0944428 magnetization 26.3655899 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.151762 electrons x Angstroem Tr[quadrupol] -14399.543308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000674 eV added-field ion interaction -5.379602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57359E+00 rms(broyden)= 0.57359E+00 rms(prec ) = 0.59620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.2414 2.2414 0.9534 0.9534 0.9453 0.9453 0.4727 0.4727 0.1069 0.2884 0.2884 0.2557 0.2557 0.2209 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.27203863 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404038.14477915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.36906363 PAW double counting = 61411.23413226 -59786.15294411 entropy T*S EENTRO = -0.02094645 eigenvalues EBANDS = -2253.88399953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.48243207 eV energy without entropy = -399.46148562 energy(sigma->0) = -399.47544992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.1302411E+01 (-0.1937574E-01) number of electron 674.0000010 magnetization 35.6214330 augmentation part 200.0905733 magnetization 23.8246084 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.156896 electrons x Angstroem Tr[quadrupol] -14399.735515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000720 eV added-field ion interaction -7.434043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53861E+00 rms(broyden)= 0.53860E+00 rms(prec ) = 0.54832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7824 2.5671 2.0947 1.2620 1.2620 1.0234 1.0234 0.5787 0.5270 0.5270 0.1069 0.2842 0.2842 0.3056 0.2510 0.2039 0.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.21755130 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404040.14751720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.28381949 PAW double counting = 61410.80853179 -59785.88102073 entropy T*S EENTRO = -0.02349872 eigenvalues EBANDS = -2249.88771183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.78484325 eV energy without entropy = -400.76134454 energy(sigma->0) = -400.77701035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12278 total energy-change (2. order) :-0.2770293E+01 (-0.7254524E-01) number of electron 674.0000010 magnetization 30.5258173 augmentation part 200.0512358 magnetization 20.0394883 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.150927 electrons x Angstroem Tr[quadrupol] -14400.236678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000666 eV added-field ion interaction -7.151252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51958E+00 rms(broyden)= 0.51957E+00 rms(prec ) = 0.53421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8679 4.0943 1.9762 1.4487 1.4487 0.9567 0.9567 0.7241 0.6127 0.6127 0.1069 0.3290 0.2848 0.2848 0.2636 0.2368 0.2032 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50039622 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404044.98893916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01306237 PAW double counting = 61423.11028363 -59798.73341729 entropy T*S EENTRO = -0.01392319 eigenvalues EBANDS = -2245.28760109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.55513588 eV energy without entropy = -403.54121269 energy(sigma->0) = -403.55049482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13538 total energy-change (2. order) :-0.3712026E+01 (-0.1474458E+00) number of electron 674.0000010 magnetization 26.1710372 augmentation part 199.9645203 magnetization 17.7425220 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.177890 electrons x Angstroem Tr[quadrupol] -14400.548404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000926 eV added-field ion interaction -8.428777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56416E+00 rms(broyden)= 0.56414E+00 rms(prec ) = 0.59369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 5.6640 2.0599 1.5310 1.5310 0.9480 0.9480 0.7692 0.6477 0.6477 0.1069 0.3993 0.2828 0.2828 0.3164 0.2490 0.2271 0.2054 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22261162 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404042.91144846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.04640090 PAW double counting = 61386.02377632 -59762.08785638 entropy T*S EENTRO = -0.02134075 eigenvalues EBANDS = -2246.38430789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.26716200 eV energy without entropy = -407.24582125 energy(sigma->0) = -407.26004842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12935 total energy-change (2. order) :-0.2845814E+01 (-0.9010346E-01) number of electron 674.0000010 magnetization 21.9340704 augmentation part 199.9407091 magnetization 15.4165756 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.205883 electrons x Angstroem Tr[quadrupol] -14400.570061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001240 eV added-field ion interaction -8.526591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63510E+00 rms(broyden)= 0.63509E+00 rms(prec ) = 0.68597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 6.8051 2.0802 1.5978 1.5978 0.9809 0.9809 0.6759 0.6759 0.6992 0.1069 0.3646 0.3646 0.2820 0.2820 0.2506 0.2506 0.2151 0.2049 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12448336 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404029.59011395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62861044 PAW double counting = 61317.21505569 -59693.39750742 entropy T*S EENTRO = -0.02943955 eigenvalues EBANDS = -2259.90906759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11297638 eV energy without entropy = -410.08353683 energy(sigma->0) = -410.10316320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12126 total energy-change (2. order) :-0.1620581E+01 (-0.5581702E-01) number of electron 674.0000010 magnetization 21.4552370 augmentation part 199.9535115 magnetization 16.9357755 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221650 electrons x Angstroem Tr[quadrupol] -14400.491283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -8.518275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62989E+00 rms(broyden)= 0.62988E+00 rms(prec ) = 0.67228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 6.7402 2.0829 1.5865 1.5865 0.9737 0.9737 0.7119 0.6699 0.6699 0.4146 0.1069 0.3428 0.2828 0.2828 0.2512 0.2512 0.2151 0.2045 0.1862 0.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.13260250 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404012.87407981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08550984 PAW double counting = 61263.21603737 -59639.66835931 entropy T*S EENTRO = -0.02328654 eigenvalues EBANDS = -2276.44698380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73355713 eV energy without entropy = -411.71027059 energy(sigma->0) = -411.72579495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10616 total energy-change (2. order) :-0.2506140E+00 (-0.2337408E-02) number of electron 674.0000010 magnetization 22.3937375 augmentation part 199.9535339 magnetization 18.1306948 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220063 electrons x Angstroem Tr[quadrupol] -14400.498382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001417 eV added-field ion interaction -7.800704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62951E+00 rms(broyden)= 0.62951E+00 rms(prec ) = 0.67081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 6.6240 2.0612 1.5548 1.5548 0.9590 0.9590 0.6821 0.6712 0.6712 0.6784 0.4122 0.4122 0.1069 0.2865 0.2865 0.2750 0.2750 0.2320 0.2037 0.2118 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85019423 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404010.77858483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82624678 PAW double counting = 61259.59779704 -59636.11121349 entropy T*S EENTRO = -0.02092074 eigenvalues EBANDS = -2279.19269277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98417114 eV energy without entropy = -411.96325040 energy(sigma->0) = -411.97719756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) : 0.2643396E+00 (-0.1462016E-02) number of electron 674.0000010 magnetization 24.0412133 augmentation part 199.9610436 magnetization 19.2115004 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220300 electrons x Angstroem Tr[quadrupol] -14400.565920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction -7.809117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60062E+00 rms(broyden)= 0.60062E+00 rms(prec ) = 0.63809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9381 6.4767 1.7135 2.0358 1.5400 1.5400 0.9612 0.9612 0.6762 0.6762 0.6715 0.4923 0.4923 0.1069 0.3204 0.3204 0.2833 0.2833 0.2467 0.2467 0.2042 0.2125 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.84177771 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404015.21131623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08932762 PAW double counting = 61272.92413070 -59649.39674176 entropy T*S EENTRO = -0.02704607 eigenvalues EBANDS = -2274.78496620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.71983159 eV energy without entropy = -411.69278552 energy(sigma->0) = -411.71081623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) : 0.1933951E+00 (-0.3342582E-02) number of electron 674.0000010 magnetization 27.6831240 augmentation part 199.9650606 magnetization 21.8374018 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220612 electrons x Angstroem Tr[quadrupol] -14400.657540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001424 eV added-field ion interaction -7.820155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56743E+00 rms(broyden)= 0.56743E+00 rms(prec ) = 0.60152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 6.3869 3.0865 2.0135 1.5417 1.5417 0.9830 0.9830 0.6986 0.6660 0.6660 0.6148 0.6148 0.1069 0.3598 0.2837 0.2837 0.3163 0.2480 0.2480 0.2135 0.2055 0.2029 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.83073564 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404020.44218480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33482515 PAW double counting = 61297.97112778 -59674.49799638 entropy T*S EENTRO = -0.03095564 eigenvalues EBANDS = -2269.53699083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52643644 eV energy without entropy = -411.49548080 energy(sigma->0) = -411.51611789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12743 total energy-change (2. order) : 0.1701141E+00 (-0.9179817E-02) number of electron 674.0000010 magnetization 32.9862876 augmentation part 199.9811456 magnetization 25.0166663 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.225409 electrons x Angstroem Tr[quadrupol] -14400.707122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction -7.990218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49729E+00 rms(broyden)= 0.49728E+00 rms(prec ) = 0.52296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 6.6005 6.3265 2.0211 1.5883 1.5883 1.0904 1.0904 0.7173 0.7173 0.6999 0.6469 0.6469 0.5159 0.1069 0.3584 0.2843 0.2843 0.3037 0.2562 0.2409 0.2127 0.2040 0.1778 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.66061045 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404024.09186275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72204155 PAW double counting = 61348.38648721 -59725.30302883 entropy T*S EENTRO = -0.02031257 eigenvalues EBANDS = -2265.55526000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35632230 eV energy without entropy = -411.33600973 energy(sigma->0) = -411.34955144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14930 total energy-change (2. order) : 0.1780294E+00 (-0.2890871E-01) number of electron 674.0000010 magnetization 35.6565130 augmentation part 200.0498062 magnetization 25.7693961 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.241042 electrons x Angstroem Tr[quadrupol] -14400.514916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001700 eV added-field ion interaction -8.544345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63987E+00 rms(broyden)= 0.63986E+00 rms(prec ) = 0.65734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 7.2643 6.4608 2.0029 1.6048 1.6048 1.0999 1.0999 0.7237 0.7237 0.6508 0.6508 0.6776 0.5097 0.1069 0.3644 0.2844 0.2844 0.3038 0.2569 0.2407 0.2128 0.2040 0.1783 0.1708 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.10627002 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404013.15084707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39340304 PAW double counting = 61398.27489901 -59776.06211645 entropy T*S EENTRO = -0.00617803 eigenvalues EBANDS = -2275.57872607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17829291 eV energy without entropy = -411.17211488 energy(sigma->0) = -411.17623356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) : 0.3728006E+00 (-0.3301150E-02) number of electron 674.0000010 magnetization 23.7545639 augmentation part 200.0558539 magnetization 13.5325249 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.249947 electrons x Angstroem Tr[quadrupol] -14400.523613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001828 eV added-field ion interaction -8.860011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77643E+00 rms(broyden)= 0.77643E+00 rms(prec ) = 0.79242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 8.5208 2.5465 2.1127 1.4499 1.6053 1.6053 1.1148 1.1148 0.6956 0.6956 0.7609 0.6229 0.6229 0.6274 0.1069 0.3841 0.2842 0.2842 0.3103 0.2779 0.2528 0.2409 0.2124 0.2041 0.1769 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.79047568 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -404013.87052126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96230464 PAW double counting = 61431.23852153 -59809.33460594 entropy T*S EENTRO = 0.00400959 eigenvalues EBANDS = -2274.44067920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80549233 eV energy without entropy = -410.80950192 energy(sigma->0) = -410.80682886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15603 total energy-change (2. order) :-0.1641297E+01 (-0.5238265E-01) number of electron 674.0000010 magnetization 17.7149214 augmentation part 200.0765969 magnetization 10.7555684 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220501 electrons x Angstroem Tr[quadrupol] -14400.009581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction -7.816241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46713E+00 rms(broyden)= 0.46710E+00 rms(prec ) = 0.47727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 11.0457 2.2899 2.2899 2.0237 1.6794 1.6794 1.1782 1.1782 0.7196 0.7196 0.7281 0.7281 0.5668 0.5668 0.5290 0.1069 0.3496 0.2842 0.2842 0.3066 0.2741 0.2562 0.2407 0.2126 0.2041 0.1771 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.83465119 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403982.02335927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60589377 PAW double counting = 61272.40748073 -59649.67950273 entropy T*S EENTRO = -0.02384192 eigenvalues EBANDS = -2307.41311327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44678887 eV energy without entropy = -412.42294695 energy(sigma->0) = -412.43884157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14531 total energy-change (2. order) :-0.3437428E-02 (-0.1827920E-01) number of electron 674.0000010 magnetization 11.2677396 augmentation part 200.0621808 magnetization 7.4284927 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.178491 electrons x Angstroem Tr[quadrupol] -14399.472970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000932 eV added-field ion interaction -6.327088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54350E+00 rms(broyden)= 0.54348E+00 rms(prec ) = 0.54883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2299 13.9411 2.4081 2.4081 1.9601 1.7067 1.7067 1.2380 1.2380 0.7349 0.7349 0.7383 0.7383 0.5514 0.5514 0.5431 0.4072 0.1069 0.3381 0.2843 0.2843 0.2959 0.2655 0.2492 0.2421 0.2041 0.2125 0.1771 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.32429504 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403954.06972276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26000197 PAW double counting = 61248.68903582 -59626.30528464 entropy T*S EENTRO = -0.02537082 eigenvalues EBANDS = -2336.16818355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45022630 eV energy without entropy = -412.42485548 energy(sigma->0) = -412.44176936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14213 total energy-change (2. order) :-0.1215995E+01 (-0.1798688E-01) number of electron 674.0000010 magnetization 6.2099656 augmentation part 200.0643704 magnetization 4.6726434 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.126344 electrons x Angstroem Tr[quadrupol] -14398.842170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -2.593783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46208E+00 rms(broyden)= 0.46207E+00 rms(prec ) = 0.46858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 16.4760 2.3870 2.3870 1.9625 1.6898 1.6898 1.2673 1.2673 0.7330 0.7330 0.7265 0.7265 0.5745 0.5745 0.5198 0.5198 0.1069 0.3477 0.2843 0.2843 0.2961 0.2737 0.2453 0.2453 0.2040 0.2126 0.2198 0.1771 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05806502 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403925.07243547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81708580 PAW double counting = 61234.03494971 -59612.05954359 entropy T*S EENTRO = 0.01187970 eigenvalues EBANDS = -2368.30122474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66622094 eV energy without entropy = -413.67810064 energy(sigma->0) = -413.67018084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12473 total energy-change (2. order) :-0.9037957E+00 (-0.8236704E-02) number of electron 674.0000010 magnetization 4.4238204 augmentation part 200.0961808 magnetization 3.4744394 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.103801 electrons x Angstroem Tr[quadrupol] -14398.349791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -2.440696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24010E+00 rms(broyden)= 0.24009E+00 rms(prec ) = 0.24776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 16.8107 2.3861 2.3861 1.9594 1.6840 1.6840 1.2724 1.2724 0.7341 0.7341 0.7227 0.7227 0.5765 0.5765 0.5092 0.5092 0.3453 0.1069 0.2844 0.2844 0.2938 0.2679 0.2391 0.2391 0.2124 0.2042 0.1898 0.1898 0.1701 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21130337 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403904.22304208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79346524 PAW double counting = 61210.33641555 -59588.47489505 entropy T*S EENTRO = 0.01346313 eigenvalues EBANDS = -2389.07172947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57001666 eV energy without entropy = -414.58347979 energy(sigma->0) = -414.57450437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.8346182E-01 (-0.1536119E-02) number of electron 674.0000010 magnetization 4.3037252 augmentation part 200.1076759 magnetization 3.6349704 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.095879 electrons x Angstroem Tr[quadrupol] -14398.123221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction -2.254411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18108E+00 rms(broyden)= 0.18108E+00 rms(prec ) = 0.18553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 16.9666 2.4756 2.4756 1.8924 1.6982 1.6982 1.2606 1.2606 0.7137 0.7137 0.7291 0.7291 0.6214 0.6214 0.5734 0.5734 0.5727 0.1069 0.3812 0.3350 0.2843 0.2843 0.2993 0.2615 0.2504 0.2418 0.2125 0.2041 0.1706 0.1772 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39763429 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403895.20823062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66154361 PAW double counting = 61206.01974988 -59584.19320669 entropy T*S EENTRO = 0.00501164 eigenvalues EBANDS = -2398.18098324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65347848 eV energy without entropy = -414.65849012 energy(sigma->0) = -414.65514903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.1089878E+00 (-0.9071261E-03) number of electron 674.0000010 magnetization 3.2307342 augmentation part 200.1189488 magnetization 2.6355029 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.090385 electrons x Angstroem Tr[quadrupol] -14397.891974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -2.125244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15908E+00 rms(broyden)= 0.15908E+00 rms(prec ) = 0.16393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 19.5516 2.2405 2.2405 2.0362 2.0362 1.5132 1.5132 1.4951 0.9945 0.9945 0.6478 0.6478 0.6914 0.6914 0.5941 0.5941 0.5744 0.5744 0.1069 0.3549 0.2843 0.2843 0.3069 0.2930 0.2549 0.2486 0.2412 0.2125 0.2041 0.1771 0.1706 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52683145 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403887.42034451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52534033 PAW double counting = 61229.28342816 -59607.60975481 entropy T*S EENTRO = 0.00383239 eigenvalues EBANDS = -2405.91680191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76246625 eV energy without entropy = -414.76629865 energy(sigma->0) = -414.76374372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11990 total energy-change (2. order) :-0.4407014E+00 (-0.2899589E-02) number of electron 674.0000010 magnetization 1.6445726 augmentation part 200.1564490 magnetization 1.3299660 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.061591 electrons x Angstroem Tr[quadrupol] -14397.143908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -0.713144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11364E+00 rms(broyden)= 0.11363E+00 rms(prec ) = 0.11857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 21.2519 2.2890 2.2890 2.0642 2.0642 1.6037 1.6037 1.4119 1.0552 1.0552 0.6772 0.6772 0.6555 0.6555 0.6163 0.6163 0.6447 0.5646 0.1069 0.3647 0.3438 0.2843 0.2843 0.3060 0.2814 0.2556 0.2422 0.2452 0.2041 0.2125 0.1771 0.1706 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93905994 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403859.38138425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93172891 PAW double counting = 61274.76529647 -59653.58467072 entropy T*S EENTRO = 0.00011801 eigenvalues EBANDS = -2434.71831867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20316767 eV energy without entropy = -415.20328568 energy(sigma->0) = -415.20320701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.2542540E+00 (-0.2067901E-02) number of electron 674.0000010 magnetization 0.9363274 augmentation part 200.1824735 magnetization 0.9368405 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.016746 electrons x Angstroem Tr[quadrupol] -14396.505811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.743505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11176E+00 rms(broyden)= 0.11175E+00 rms(prec ) = 0.12109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 21.6985 2.3166 2.3166 2.0552 2.0552 1.6191 1.6191 1.4473 1.1004 1.1004 0.7333 0.7333 0.6619 0.6619 0.6511 0.5933 0.5933 0.5302 0.4488 0.1069 0.3556 0.2842 0.2842 0.3092 0.2879 0.2582 0.2462 0.2429 0.2041 0.2125 0.2153 0.1771 0.1706 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90880179 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403838.95387349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57250122 PAW double counting = 61269.61847029 -59648.54233117 entropy T*S EENTRO = -0.00186948 eigenvalues EBANDS = -2454.90412351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45742170 eV energy without entropy = -415.45555222 energy(sigma->0) = -415.45679854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.1583095E+00 (-0.9569080E-03) number of electron 674.0000010 magnetization 0.7563659 augmentation part 200.1893427 magnetization 0.8878179 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.006925 electrons x Angstroem Tr[quadrupol] -14396.220712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.410763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89643E-01 rms(broyden)= 0.89641E-01 rms(prec ) = 0.98087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 21.8334 2.2546 2.2546 2.0438 2.0438 1.6786 1.6786 1.6182 1.1673 1.1673 0.8123 0.8123 0.6433 0.6433 0.5999 0.5999 0.6546 0.5779 0.5779 0.1069 0.3680 0.3408 0.2843 0.2843 0.2999 0.2890 0.2547 0.2414 0.2465 0.2125 0.2041 0.1771 0.1706 0.1673 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06307619 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403828.33301813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37510893 PAW double counting = 61261.51986110 -59640.37443489 entropy T*S EENTRO = -0.00141605 eigenvalues EBANDS = -2466.70991101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61573123 eV energy without entropy = -415.61431518 energy(sigma->0) = -415.61525921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.1965949E+00 (-0.1561799E-02) number of electron 674.0000010 magnetization 0.4866003 augmentation part 200.1786557 magnetization 0.6247505 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.008541 electrons x Angstroem Tr[quadrupol] -14395.757135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.557560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66063E-01 rms(broyden)= 0.66062E-01 rms(prec ) = 0.68163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 22.6310 2.5324 2.5324 2.0267 2.0267 1.9151 1.4763 1.4763 0.9829 0.9829 0.9340 0.9340 0.8980 0.6312 0.6312 0.6249 0.6249 0.6115 0.6115 0.5018 0.1069 0.3610 0.2843 0.2843 0.3277 0.3059 0.2809 0.2553 0.2421 0.2449 0.2125 0.2041 0.1771 0.1706 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20987281 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403816.35840286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17896114 PAW double counting = 61253.03186874 -59631.61636735 entropy T*S EENTRO = -0.00199192 eigenvalues EBANDS = -2479.10126938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81232617 eV energy without entropy = -415.81033426 energy(sigma->0) = -415.81166220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.6478632E-01 (-0.1747857E-02) number of electron 674.0000010 magnetization 0.2786077 augmentation part 200.1687219 magnetization 0.4459163 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.010315 electrons x Angstroem Tr[quadrupol] -14395.191097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.673424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60201E-01 rms(broyden)= 0.60199E-01 rms(prec ) = 0.62556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 23.0206 2.5676 2.5676 2.0396 2.0396 2.1945 1.4145 1.4145 1.3056 1.0526 1.0526 0.7318 0.7318 0.6476 0.6476 0.6665 0.6665 0.6417 0.6417 0.5592 0.1069 0.3732 0.3546 0.2843 0.2843 0.3051 0.3051 0.2798 0.2552 0.2419 0.2454 0.2125 0.2041 0.1771 0.1706 0.1680 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32573519 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403800.70256714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10696119 PAW double counting = 61251.96665869 -59630.31824076 entropy T*S EENTRO = -0.00195295 eigenvalues EBANDS = -2495.09870934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87711249 eV energy without entropy = -415.87515954 energy(sigma->0) = -415.87646151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.7714536E-01 (-0.4808717E-03) number of electron 674.0000010 magnetization 0.3987141 augmentation part 200.1666594 magnetization 0.5743921 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.013343 electrons x Angstroem Tr[quadrupol] -14394.941463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.831259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55793E-01 rms(broyden)= 0.55792E-01 rms(prec ) = 0.58917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 23.1014 2.7716 2.4343 2.4343 2.0439 2.0439 1.6130 1.4746 1.4746 1.0756 1.0756 0.7780 0.7780 0.7438 0.6303 0.6303 0.6443 0.6443 0.6008 0.6008 0.5253 0.1069 0.3609 0.3453 0.2843 0.2843 0.3051 0.2905 0.2699 0.2552 0.2418 0.2453 0.2125 0.2041 0.1771 0.1706 0.1680 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48356803 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403792.68968336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02108197 PAW double counting = 61246.75920263 -59625.01007371 entropy T*S EENTRO = -0.00150201 eigenvalues EBANDS = -2503.36185404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95425786 eV energy without entropy = -415.95275584 energy(sigma->0) = -415.95375718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11541 total energy-change (2. order) :-0.4185097E-01 (-0.8121425E-03) number of electron 674.0000010 magnetization 0.5578415 augmentation part 200.1691286 magnetization 0.6729168 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.010126 electrons x Angstroem Tr[quadrupol] -14394.561139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.600628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50495E-01 rms(broyden)= 0.50495E-01 rms(prec ) = 0.54268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 23.1370 3.6177 2.0367 2.0367 2.2205 2.2205 1.8198 1.5264 1.5264 1.1247 1.1247 0.8211 0.8211 0.7945 0.6281 0.6281 0.6566 0.6566 0.6063 0.6063 0.5528 0.1069 0.3674 0.3674 0.2843 0.2843 0.3180 0.3036 0.2867 0.2041 0.2125 0.2569 0.2569 0.2420 0.2451 0.1771 0.1706 0.1681 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25293998 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403781.25061023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95416071 PAW double counting = 61249.33576948 -59627.56101258 entropy T*S EENTRO = -0.00163040 eigenvalues EBANDS = -2514.57072843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99610883 eV energy without entropy = -415.99447843 energy(sigma->0) = -415.99556536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11998 total energy-change (2. order) :-0.6251669E-02 (-0.9695346E-03) number of electron 674.0000010 magnetization 0.2582418 augmentation part 200.1734516 magnetization 0.3044184 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.001313 electrons x Angstroem Tr[quadrupol] -14394.106408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.073958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39882E-01 rms(broyden)= 0.39881E-01 rms(prec ) = 0.42241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 23.3209 4.1298 2.3107 2.3107 2.0369 2.0369 1.9314 1.5033 1.5033 1.1221 1.1221 0.8505 0.8505 0.8330 0.7174 0.7174 0.6441 0.6441 0.6052 0.6052 0.6063 0.4964 0.1069 0.3596 0.3596 0.2843 0.2843 0.3065 0.3065 0.2822 0.2041 0.2125 0.2552 0.2418 0.2456 0.2493 0.1771 0.1706 0.1680 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57835707 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403768.11831550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91524169 PAW double counting = 61254.60814985 -59632.82882498 entropy T*S EENTRO = -0.00189676 eigenvalues EBANDS = -2527.00007451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00236050 eV energy without entropy = -416.00046373 energy(sigma->0) = -416.00172824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11556 total energy-change (2. order) :-0.1305158E+00 (-0.5484684E-03) number of electron 674.0000010 magnetization -0.2755688 augmentation part 200.1755329 magnetization -0.2219274 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.016402 electrons x Angstroem Tr[quadrupol] -14393.822081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.875054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27103E-01 rms(broyden)= 0.27102E-01 rms(prec ) = 0.30776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 23.6365 5.3463 2.4409 2.4409 2.0434 2.0434 2.0073 1.4910 1.4910 1.3665 1.0490 1.0490 0.8742 0.7937 0.7937 0.6427 0.6427 0.6673 0.6673 0.6063 0.6063 0.5500 0.4317 0.1069 0.3687 0.3469 0.2843 0.2843 0.3025 0.3025 0.2798 0.2041 0.2125 0.2551 0.2421 0.2447 0.2469 0.1771 0.1706 0.1680 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77725319 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403759.33070499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76353085 PAW double counting = 61250.00967394 -59628.19317979 entropy T*S EENTRO = -0.00145925 eigenvalues EBANDS = -2535.00299286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13287626 eV energy without entropy = -416.13141701 energy(sigma->0) = -416.13238985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11826 total energy-change (2. order) :-0.9820313E-01 (-0.6195394E-03) number of electron 674.0000010 magnetization -0.4034498 augmentation part 200.1747351 magnetization -0.2967926 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.032583 electrons x Angstroem Tr[quadrupol] -14393.592839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.641056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37605E-01 rms(broyden)= 0.37605E-01 rms(prec ) = 0.39077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 23.7888 7.3108 2.0423 2.0423 2.2982 2.2982 2.0514 1.6789 1.4785 1.4785 1.0446 1.0446 1.1056 0.7950 0.7950 0.6383 0.6383 0.6073 0.6073 0.6650 0.6120 0.6120 0.5224 0.1069 0.3826 0.3633 0.2843 0.2843 0.3324 0.2999 0.2999 0.2763 0.2041 0.2125 0.2553 0.2464 0.2422 0.2436 0.1771 0.1706 0.1680 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01122793 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403752.50455108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65411764 PAW double counting = 61245.09739442 -59623.23755844 entropy T*S EENTRO = -0.00106897 eigenvalues EBANDS = -2541.09564353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23107940 eV energy without entropy = -416.23001042 energy(sigma->0) = -416.23072307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11002 total energy-change (2. order) :-0.1083937E+00 (-0.2179419E-03) number of electron 674.0000010 magnetization -0.3673607 augmentation part 200.1720668 magnetization -0.2476017 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.043004 electrons x Angstroem Tr[quadrupol] -14393.459554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -2.037609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31315E-01 rms(broyden)= 0.31315E-01 rms(prec ) = 0.33182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 23.9293 8.8075 2.4422 2.4422 2.0388 2.0388 2.0991 1.4930 1.4930 1.5655 1.2554 1.0594 1.0594 0.8299 0.8299 0.6437 0.6437 0.6901 0.6617 0.6617 0.6038 0.6038 0.5919 0.4889 0.1069 0.3664 0.3664 0.2843 0.2843 0.3221 0.2995 0.2995 0.2764 0.2041 0.2125 0.2552 0.2463 0.2423 0.2433 0.1771 0.1706 0.1680 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61465162 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403749.15413326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54567805 PAW double counting = 61250.33927854 -59628.49309842 entropy T*S EENTRO = -0.00121143 eigenvalues EBANDS = -2544.03564082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33947308 eV energy without entropy = -416.33826165 energy(sigma->0) = -416.33906927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.6362914E-01 (-0.7845588E-04) number of electron 674.0000010 magnetization -0.3259404 augmentation part 200.1737419 magnetization -0.2174683 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.050152 electrons x Angstroem Tr[quadrupol] -14393.433171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -2.226660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22122E-01 rms(broyden)= 0.22122E-01 rms(prec ) = 0.23333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 24.0160 9.7954 2.5930 2.5930 2.0387 2.0387 2.0764 1.5051 1.5051 1.4194 1.4194 1.0631 1.0631 0.8335 0.8335 0.6464 0.6464 0.7250 0.7250 0.6043 0.6043 0.6400 0.6400 0.5030 0.1069 0.3696 0.3696 0.3476 0.2843 0.2843 0.3134 0.3009 0.2928 0.2745 0.2041 0.2125 0.2553 0.2462 0.2422 0.2436 0.1771 0.1706 0.1680 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42558119 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403748.32229018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47766555 PAW double counting = 61255.14134637 -59633.35509403 entropy T*S EENTRO = -0.00145766 eigenvalues EBANDS = -2544.61385608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40310221 eV energy without entropy = -416.40164455 energy(sigma->0) = -416.40261633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.3169964E-01 (-0.4120101E-04) number of electron 674.0000010 magnetization -0.2371633 augmentation part 200.1756657 magnetization -0.1425407 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.057662 electrons x Angstroem Tr[quadrupol] -14393.447072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.388048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15703E-01 rms(broyden)= 0.15702E-01 rms(prec ) = 0.16244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 23.6900 9.7818 2.5044 1.7409 1.7409 1.8910 1.8910 1.6667 1.6667 1.1917 0.8350 0.7665 0.7665 0.7566 0.7566 0.6598 0.6598 0.5997 0.5997 0.4938 0.3800 0.3800 0.3711 0.3417 0.3119 0.3119 0.1673 0.1673 0.1831 0.1705 0.1754 0.3042 0.2061 0.2256 0.2817 0.2745 0.2424 0.2424 0.2468 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26416938 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403748.60986670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44298920 PAW double counting = 61258.00531589 -59636.27601801 entropy T*S EENTRO = -0.00174880 eigenvalues EBANDS = -2544.10464546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43480186 eV energy without entropy = -416.43305306 energy(sigma->0) = -416.43421892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) :-0.4213016E-03 (-0.1480107E-04) number of electron 674.0000010 magnetization -0.1321482 augmentation part 200.1734227 magnetization -0.0620816 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.064212 electrons x Angstroem Tr[quadrupol] -14393.493540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -2.467739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12730E-01 rms(broyden)= 0.12730E-01 rms(prec ) = 0.14345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 23.4131 10.8688 2.6397 1.7302 1.7302 1.9220 1.9220 1.7016 1.7016 1.5601 0.8870 0.8870 0.7855 0.7855 0.6580 0.6580 0.7502 0.6360 0.6360 0.5301 0.3991 0.3991 0.3925 0.3584 0.3419 0.1613 0.1651 0.1777 0.1690 0.1705 0.3275 0.3024 0.3024 0.2039 0.2138 0.2777 0.2682 0.2523 0.2406 0.2466 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18445476 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403750.15180175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45162823 PAW double counting = 61257.44629795 -59635.70451417 entropy T*S EENTRO = -0.00187536 eigenvalues EBANDS = -2542.50441545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43522316 eV energy without entropy = -416.43334780 energy(sigma->0) = -416.43459804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.8125579E-02 (-0.1718608E-04) number of electron 674.0000010 magnetization -0.0854953 augmentation part 200.1719080 magnetization -0.0463689 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.070301 electrons x Angstroem Tr[quadrupol] -14393.529275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -2.701767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80343E-02 rms(broyden)= 0.80339E-02 rms(prec ) = 0.85331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 23.2316 11.4237 2.6629 1.7591 1.7591 2.0850 2.0850 1.7795 1.7795 1.5698 0.9645 0.9645 0.7900 0.7900 0.6514 0.6514 0.6473 0.6473 0.6757 0.5868 0.4456 0.3944 0.3944 0.3653 0.3653 0.3219 0.3219 0.1566 0.1657 0.1779 0.1689 0.1706 0.3004 0.3004 0.2043 0.2140 0.2728 0.2655 0.2382 0.2537 0.2466 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95040288 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403751.77280420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45318322 PAW double counting = 61257.24594551 -59635.51037110 entropy T*S EENTRO = -0.00201394 eigenvalues EBANDS = -2540.65269374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44334874 eV energy without entropy = -416.44133480 energy(sigma->0) = -416.44267742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9106 total energy-change (2. order) :-0.2309193E-02 (-0.6348358E-05) number of electron 674.0000010 magnetization -0.0477614 augmentation part 200.1721672 magnetization -0.0217704 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.074356 electrons x Angstroem Tr[quadrupol] -14393.560258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -2.635741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55813E-02 rms(broyden)= 0.55811E-02 rms(prec ) = 0.58942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 23.1040 11.7794 1.8338 1.8338 2.4968 2.2267 2.2267 1.7893 1.7893 1.5930 1.0663 1.0663 0.7888 0.7888 0.6465 0.6465 0.6788 0.6788 0.6449 0.6449 0.5167 0.4156 0.3964 0.3964 0.3608 0.3608 0.1544 0.1658 0.1779 0.1688 0.1706 0.3133 0.3133 0.3065 0.2043 0.2140 0.2867 0.2729 0.2387 0.2540 0.2540 0.2467 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01641222 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403752.53855311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45456384 PAW double counting = 61256.64268517 -59634.91336312 entropy T*S EENTRO = -0.00205334 eigenvalues EBANDS = -2539.95035223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44565793 eV energy without entropy = -416.44360459 energy(sigma->0) = -416.44497348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8172 total energy-change (2. order) :-0.1399355E-02 (-0.4362537E-05) number of electron 674.0000010 magnetization -0.0145623 augmentation part 200.1729909 magnetization 0.0018111 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.078030 electrons x Angstroem Tr[quadrupol] -14393.588648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -2.533163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36075E-02 rms(broyden)= 0.36073E-02 rms(prec ) = 0.39525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 22.9971 12.0271 2.6003 2.6003 1.8702 1.8702 1.9324 1.9324 1.5672 1.5672 1.2284 1.1062 0.7866 0.7866 0.6575 0.6575 0.7082 0.7082 0.6911 0.6911 0.5870 0.4691 0.3996 0.3996 0.3759 0.3672 0.1584 0.1654 0.1776 0.1690 0.1704 0.3371 0.3222 0.3045 0.3045 0.2043 0.2141 0.2813 0.2703 0.2377 0.2513 0.2513 0.2467 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11897374 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403753.17355988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45519683 PAW double counting = 61255.98257670 -59634.26188301 entropy T*S EENTRO = -0.00206554 eigenvalues EBANDS = -2539.41129876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44705728 eV energy without entropy = -416.44499174 energy(sigma->0) = -416.44636877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7637 total energy-change (2. order) :-0.8773396E-03 (-0.2821029E-05) number of electron 674.0000010 magnetization 0.0053930 augmentation part 200.1732071 magnetization 0.0134008 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.081041 electrons x Angstroem Tr[quadrupol] -14393.616423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -2.389105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22492E-02 rms(broyden)= 0.22488E-02 rms(prec ) = 0.26922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 17.9017 12.1608 2.6296 1.5803 1.5803 2.0415 2.0415 1.9875 1.4725 0.9321 0.9321 0.9782 0.9782 0.7027 0.7027 0.6440 0.6440 0.5524 0.5220 0.4187 0.4187 0.4109 0.1551 0.1659 0.1689 0.1705 0.1768 0.3795 0.3600 0.3401 0.2160 0.3107 0.3001 0.2821 0.2821 0.2720 0.2374 0.2467 0.2467 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26301786 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403753.80471505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45653571 PAW double counting = 61255.51764756 -59633.80106711 entropy T*S EENTRO = -0.00207542 eigenvalues EBANDS = -2538.92228080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44793462 eV energy without entropy = -416.44585920 energy(sigma->0) = -416.44724282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6574 total energy-change (2. order) :-0.2037776E-03 (-0.1112090E-05) number of electron 674.0000010 magnetization 0.0084579 augmentation part 200.1725360 magnetization 0.0112563 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.082449 electrons x Angstroem Tr[quadrupol] -14393.639485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -2.184634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15628E-02 rms(broyden)= 0.15624E-02 rms(prec ) = 0.18969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 17.9292 12.2987 2.9153 2.3650 2.3650 1.5811 1.5811 1.5937 1.5937 1.0845 1.0845 0.9149 0.9149 0.7113 0.7113 0.6698 0.6698 0.6008 0.5383 0.4585 0.4186 0.4186 0.1395 0.3809 0.3809 0.1768 0.1665 0.1684 0.1703 0.3478 0.2160 0.3191 0.3062 0.3012 0.2846 0.2777 0.2717 0.2377 0.2469 0.2451 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46748210 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403754.28262935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45923477 PAW double counting = 61255.27715148 -59633.55606452 entropy T*S EENTRO = -0.00206600 eigenvalues EBANDS = -2538.65624952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44813840 eV energy without entropy = -416.44607240 energy(sigma->0) = -416.44744974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6927 total energy-change (2. order) :-0.7842479E-03 (-0.1218220E-05) number of electron 674.0000010 magnetization -0.0076431 augmentation part 200.1722633 magnetization -0.0071127 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.084519 electrons x Angstroem Tr[quadrupol] -14393.681945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -1.735144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10399E-02 rms(broyden)= 0.10393E-02 rms(prec ) = 0.12191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 17.6304 12.2971 3.3408 2.4917 2.3555 1.6310 1.6310 1.6205 1.6205 1.1171 1.1171 0.9067 0.9067 0.8998 0.7133 0.7133 0.7080 0.6168 0.6168 0.5366 0.4452 0.4138 0.4138 0.1446 0.3768 0.1660 0.1769 0.1688 0.1704 0.3493 0.3365 0.2144 0.3137 0.3032 0.2987 0.2839 0.2775 0.2714 0.2372 0.2470 0.2459 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91696124 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403755.01770568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46133470 PAW double counting = 61254.83498315 -59633.11468095 entropy T*S EENTRO = -0.00207049 eigenvalues EBANDS = -2538.37274725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44892265 eV energy without entropy = -416.44685216 energy(sigma->0) = -416.44823249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6678 total energy-change (2. order) :-0.6256932E-03 (-0.8215191E-06) number of electron 674.0000010 magnetization -0.0102530 augmentation part 200.1722112 magnetization -0.0068764 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.087278 electrons x Angstroem Tr[quadrupol] -14393.529929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -4.916647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19276E-02 rms(broyden)= 0.19273E-02 rms(prec ) = 0.26339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 17.5893 12.2877 3.5886 2.4045 2.3876 1.6239 1.6239 1.7246 1.7246 1.3300 0.9429 0.9429 0.9166 0.9166 0.7098 0.7098 0.7960 0.6130 0.6130 0.5541 0.0989 0.4744 0.4152 0.4152 0.3953 0.3690 0.1663 0.1686 0.1704 0.1768 0.3359 0.3447 0.2144 0.3052 0.3052 0.2921 0.2838 0.2776 0.2713 0.2363 0.2468 0.2432 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73544466 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403755.44484220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46218901 PAW double counting = 61254.58784579 -59632.86879875 entropy T*S EENTRO = -0.00206303 eigenvalues EBANDS = -2534.76432646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44954834 eV energy without entropy = -416.44748531 energy(sigma->0) = -416.44886067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5235 total energy-change (2. order) :-0.3386893E-03 (-0.3563981E-06) number of electron 674.0000010 magnetization -0.0052677 augmentation part 200.1721750 magnetization -0.0016027 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.089217 electrons x Angstroem Tr[quadrupol] -14393.465657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -6.356777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19246E-02 rms(broyden)= 0.19243E-02 rms(prec ) = 0.27270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 17.6325 12.2935 3.8254 2.3472 2.3013 1.6565 1.6565 1.8210 1.8210 1.3774 1.1070 0.9336 0.9336 0.7289 0.7289 0.7901 0.7901 0.6204 0.6204 0.5719 0.1007 0.4996 0.4467 0.4467 0.4429 0.3768 0.1663 0.1686 0.1705 0.1769 0.3428 0.3342 0.2152 0.3112 0.3050 0.2984 0.2868 0.2810 0.2774 0.2712 0.2364 0.2428 0.2439 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.29530489 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403755.66005035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46268062 PAW double counting = 61254.56143118 -59632.84301860 entropy T*S EENTRO = -0.00206084 eigenvalues EBANDS = -2533.10917656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44988703 eV energy without entropy = -416.44782619 energy(sigma->0) = -416.44920008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4313 total energy-change (2. order) :-0.1463788E-03 (-0.1374569E-06) number of electron 674.0000010 magnetization 0.0059137 augmentation part 200.1721597 magnetization 0.0081204 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.089747 electrons x Angstroem Tr[quadrupol] -14393.441755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -6.930122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10246E-02 rms(broyden)= 0.10240E-02 rms(prec ) = 0.14071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 11.0139 11.0139 3.6619 1.7207 1.7207 2.3876 2.1057 1.8353 1.8353 1.1517 0.9145 0.9145 0.6796 0.6796 0.7616 0.7616 0.7060 0.7060 0.7043 0.5759 0.0756 0.4523 0.4104 0.3714 0.1760 0.1665 0.1682 0.1702 0.3339 0.3339 0.2320 0.3078 0.3016 0.2953 0.2417 0.2437 0.2473 0.2690 0.2787 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.72195709 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403755.78114319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46301924 PAW double counting = 61254.57630226 -59632.85818806 entropy T*S EENTRO = -0.00206100 eigenvalues EBANDS = -2532.41492239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45003341 eV energy without entropy = -416.44797242 energy(sigma->0) = -416.44934641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6386 total energy-change (2. order) :-0.2060667E-03 (-0.3552462E-06) number of electron 674.0000010 magnetization 0.0030943 augmentation part 200.1721533 magnetization 0.0028412 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.089842 electrons x Angstroem Tr[quadrupol] -14393.449015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -6.937404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87219E-03 rms(broyden)= 0.87142E-03 rms(prec ) = 0.11733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 11.1674 11.1674 3.6841 1.7509 1.7509 2.3376 2.1836 1.8747 1.8747 1.2297 0.7154 0.7154 0.9175 0.9175 0.7527 0.7527 0.7442 0.6734 0.6734 0.0515 0.5654 0.4646 0.4646 0.3843 0.1763 0.1702 0.1666 0.1681 0.3513 0.3361 0.2319 0.3087 0.3055 0.2964 0.2964 0.2417 0.2435 0.2474 0.2652 0.2717 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.71467414 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.07375570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46386354 PAW double counting = 61254.59010945 -59632.87302004 entropy T*S EENTRO = -0.00206316 eigenvalues EBANDS = -2532.11505033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45023948 eV energy without entropy = -416.44817632 energy(sigma->0) = -416.44955176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4254 total energy-change (2. order) :-0.1302784E-03 (-0.9463376E-07) number of electron 674.0000010 magnetization -0.0045722 augmentation part 200.1722091 magnetization -0.0043241 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.089529 electrons x Angstroem Tr[quadrupol] -14393.462474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -6.646118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11444E-02 rms(broyden)= 0.11439E-02 rms(prec ) = 0.16594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 11.1734 11.1734 3.6777 1.8042 1.8042 2.3928 2.3928 1.8234 1.8234 1.3009 0.7856 0.7856 0.9002 0.8106 0.8106 0.7737 0.7737 0.6339 0.6339 0.0548 0.5632 0.5632 0.4988 0.3831 0.1763 0.1667 0.1679 0.1702 0.3567 0.3366 0.3146 0.2994 0.2994 0.3051 0.2277 0.2380 0.2417 0.2453 0.2475 0.2893 0.2729 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.00596259 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.11957718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46376849 PAW double counting = 61254.59303540 -59632.87600752 entropy T*S EENTRO = -0.00206261 eigenvalues EBANDS = -2532.36049156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45036976 eV energy without entropy = -416.44830714 energy(sigma->0) = -416.44968222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.1177413E-03 (-0.3739992E-07) number of electron 674.0000010 magnetization -0.0056902 augmentation part 200.1722510 magnetization -0.0034811 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.089218 electrons x Angstroem Tr[quadrupol] -14393.473754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -6.356881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96673E-03 rms(broyden)= 0.96613E-03 rms(prec ) = 0.13572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 11.5451 11.5451 3.7599 1.8577 1.8577 2.4645 2.4645 1.8081 1.8081 1.3968 0.8303 0.8303 0.8987 0.8371 0.8371 0.7753 0.7753 0.5946 0.5946 0.6502 0.6157 0.0601 0.4964 0.3724 0.3724 0.1760 0.1665 0.1703 0.1682 0.2013 0.3540 0.3259 0.3259 0.3114 0.2988 0.2932 0.2363 0.2594 0.2417 0.2445 0.2476 0.2731 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.29520051 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.09349696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46350345 PAW double counting = 61254.63003085 -59632.91304617 entropy T*S EENTRO = -0.00206113 eigenvalues EBANDS = -2532.67562069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45048750 eV energy without entropy = -416.44842637 energy(sigma->0) = -416.44980045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3431 total energy-change (2. order) :-0.1404695E-03 (-0.5555040E-07) number of electron 674.0000010 magnetization -0.0091906 augmentation part 200.1722265 magnetization -0.0068828 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.089193 electrons x Angstroem Tr[quadrupol] -14393.486465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -6.088955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75296E-03 rms(broyden)= 0.75220E-03 rms(prec ) = 0.10269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 12.0770 12.0770 3.8046 2.8395 2.4616 1.7605 1.7605 2.0283 1.5408 1.5408 1.1039 1.1039 0.8957 0.6628 0.6628 0.7344 0.7344 0.7763 0.7763 0.7066 0.6062 0.0612 0.5462 0.4861 0.3859 0.3804 0.1758 0.1758 0.1665 0.1702 0.1682 0.3529 0.3315 0.2297 0.2423 0.2443 0.2474 0.2599 0.3081 0.3037 0.2986 0.2877 0.2722 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.56312686 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.16729811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46362954 PAW double counting = 61254.65675180 -59632.93977579 entropy T*S EENTRO = -0.00205967 eigenvalues EBANDS = -2532.87000524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45062797 eV energy without entropy = -416.44856830 energy(sigma->0) = -416.44994141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3943 total energy-change (2. order) :-0.1827791E-03 (-0.8300285E-07) number of electron 674.0000010 magnetization -0.0064494 augmentation part 200.1721969 magnetization -0.0036155 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.089148 electrons x Angstroem Tr[quadrupol] -14393.497838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -5.819880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53672E-03 rms(broyden)= 0.53563E-03 rms(prec ) = 0.58091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 12.1725 3.6365 3.6365 2.6316 2.6316 2.1578 1.6994 1.6006 1.1134 1.1134 0.9584 0.7671 0.7671 0.8797 0.8314 0.7781 0.6604 0.6604 0.5982 0.0429 0.4492 0.4492 0.3972 0.3972 0.1785 0.1718 0.1680 0.1666 0.3568 0.3338 0.3284 0.3015 0.3015 0.2326 0.2779 0.2722 0.2604 0.2557 0.2440 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83220264 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.22915637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46366051 PAW double counting = 61254.62824690 -59632.91109091 entropy T*S EENTRO = -0.00206051 eigenvalues EBANDS = -2533.07761564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45081075 eV energy without entropy = -416.44875023 energy(sigma->0) = -416.45012391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2489 total energy-change (2. order) :-0.2752853E-04 (-0.4805425E-08) number of electron 674.0000010 magnetization -0.0047363 augmentation part 200.1721742 magnetization -0.0027082 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.088938 electrons x Angstroem Tr[quadrupol] -14393.509820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction -5.540844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40145E-03 rms(broyden)= 0.40002E-03 rms(prec ) = 0.45335E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 12.1752 3.9266 3.9266 2.8792 2.2683 2.1757 1.7571 1.7571 1.1695 1.1695 0.9922 0.9922 0.7789 0.7789 0.8118 0.8118 0.6787 0.6478 0.6478 0.0420 0.4483 0.4483 0.4426 0.4069 0.1784 0.1717 0.1667 0.1680 0.3689 0.3549 0.3337 0.2331 0.3097 0.3016 0.2442 0.2467 0.2558 0.2611 0.2717 0.2779 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11123910 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.22446082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46362741 PAW double counting = 61254.59263035 -59632.87516506 entropy T*S EENTRO = -0.00206309 eigenvalues EBANDS = -2533.36164882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45083827 eV energy without entropy = -416.44877519 energy(sigma->0) = -416.45015058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3347 total energy-change (2. order) :-0.8116441E-04 (-0.6090738E-07) number of electron 674.0000010 magnetization -0.0034172 augmentation part 200.1721456 magnetization -0.0018830 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.088725 electrons x Angstroem Tr[quadrupol] -14393.521422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -5.262877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31585E-03 rms(broyden)= 0.31403E-03 rms(prec ) = 0.35324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 12.2111 4.3133 4.3133 2.9125 2.0729 2.1239 1.8760 1.8760 1.2894 1.2894 1.0584 0.9516 0.7880 0.7880 0.8744 0.8744 0.7334 0.6471 0.6471 0.6022 0.0416 0.4327 0.4327 0.3981 0.3743 0.1767 0.1717 0.1665 0.1680 0.3554 0.3340 0.2141 0.3192 0.3020 0.2979 0.2332 0.2780 0.2713 0.2613 0.2613 0.2479 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38920693 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.25456824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46368672 PAW double counting = 61254.60827790 -59632.89072454 entropy T*S EENTRO = -0.00206307 eigenvalues EBANDS = -2533.60973779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45091944 eV energy without entropy = -416.44885637 energy(sigma->0) = -416.45023175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6214719E-04 (-0.4339901E-07) number of electron 674.0000010 magnetization -0.0021538 augmentation part 200.1721174 magnetization -0.0011062 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.088538 electrons x Angstroem Tr[quadrupol] -14393.546784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -4.723434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21716E-03 rms(broyden)= 0.21451E-03 rms(prec ) = 0.23802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 12.2478 4.8439 4.1656 3.2022 2.0022 2.0022 2.1707 2.0628 1.2572 1.2572 1.1201 1.1201 0.7827 0.7827 0.8856 0.8856 0.7195 0.6800 0.6800 0.5805 0.5805 0.0408 0.4430 0.4430 0.3983 0.3644 0.1717 0.1666 0.1682 0.1789 0.1919 0.3398 0.3344 0.3149 0.2987 0.2987 0.2330 0.2778 0.2712 0.2613 0.2613 0.2441 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92865181 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.29694149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46380386 PAW double counting = 61254.58612009 -59632.86857304 entropy T*S EENTRO = -0.00206208 eigenvalues EBANDS = -2534.10698338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45098159 eV energy without entropy = -416.44891950 energy(sigma->0) = -416.45029423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.3950205E-04 (-0.2716852E-07) number of electron 674.0000010 magnetization -0.0024750 augmentation part 200.1721094 magnetization -0.0018170 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.088326 electrons x Angstroem Tr[quadrupol] -14393.558523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -4.448573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16644E-03 rms(broyden)= 0.16297E-03 rms(prec ) = 0.18817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 12.2899 5.8699 3.6543 3.3056 2.1583 2.1583 2.2013 2.0552 1.2543 1.2543 1.4631 0.9836 0.9836 0.7886 0.7886 0.8112 0.8112 0.6654 0.6654 0.7216 0.5668 0.0394 0.4472 0.4472 0.3953 0.3953 0.3651 0.1717 0.1682 0.1665 0.1790 0.1891 0.3373 0.3310 0.2284 0.3043 0.3043 0.2937 0.2778 0.2714 0.2656 0.2436 0.2466 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.20351332 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.30233984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46377271 PAW double counting = 61254.58285735 -59632.86534136 entropy T*S EENTRO = -0.00206274 eigenvalues EBANDS = -2534.37642317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45102109 eV energy without entropy = -416.44895835 energy(sigma->0) = -416.45033351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2945 total energy-change (2. order) :-0.2633539E-04 (-0.2501783E-07) number of electron 674.0000010 magnetization -0.0014540 augmentation part 200.1721238 magnetization -0.0007714 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.088138 electrons x Angstroem Tr[quadrupol] -14393.570305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -4.176139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13069E-03 rms(broyden)= 0.12623E-03 rms(prec ) = 0.12949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 11.9349 6.3565 4.2110 3.0279 2.1365 2.1365 1.6985 1.6985 1.6314 1.0597 1.0597 0.8383 0.7812 0.7812 0.0404 0.7307 0.6761 0.6761 0.6285 0.5018 0.5018 0.3996 0.3996 0.1670 0.1685 0.1796 0.1840 0.3580 0.3580 0.3225 0.3225 0.3086 0.3086 0.2897 0.2827 0.2741 0.2615 0.2519 0.2378 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47594873 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.29004357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46368203 PAW double counting = 61254.57220851 -59632.85476179 entropy T*S EENTRO = -0.00206227 eigenvalues EBANDS = -2534.66102169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45104742 eV energy without entropy = -416.44898515 energy(sigma->0) = -416.45036000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2603 total energy-change (2. order) :-0.1189950E-04 (-0.1259899E-07) number of electron 674.0000010 magnetization -0.0012225 augmentation part 200.1721254 magnetization -0.0008568 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.087981 electrons x Angstroem Tr[quadrupol] -14393.596047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction -3.643719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10595E-03 rms(broyden)= 0.10041E-03 rms(prec ) = 0.12749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 11.9677 6.4851 4.1628 3.2741 2.2417 2.2417 1.9346 1.6006 1.6006 1.0774 1.0774 0.9070 0.7931 0.7931 0.0391 0.7122 0.7122 0.6533 0.6533 0.4877 0.4877 0.5469 0.4023 0.4023 0.1667 0.1685 0.1796 0.1841 0.3548 0.3452 0.3343 0.3343 0.3108 0.2372 0.2425 0.2518 0.2915 0.2625 0.2809 0.2716 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00836967 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.28331986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46364760 PAW double counting = 61254.57127349 -59632.85380530 entropy T*S EENTRO = -0.00206259 eigenvalues EBANDS = -2535.20016497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45105932 eV energy without entropy = -416.44899673 energy(sigma->0) = -416.45037179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2561 total energy-change (2. order) :-0.8854106E-05 (-0.1286778E-07) number of electron 674.0000010 magnetization -0.0012225 augmentation part 200.1721254 magnetization -0.0008568 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.087901 electrons x Angstroem Tr[quadrupol] -14393.621767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction -3.115879 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53620939 Ewald energy TEWEN = 353846.89436932 -Hartree energ DENC = -403756.27160284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46358858 PAW double counting = 61254.57922380 -59632.86172098 entropy T*S EENTRO = -0.00206276 eigenvalues EBANDS = -2535.73970601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45106818 eV energy without entropy = -416.44900542 energy(sigma->0) = -416.45038059 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72455 E6 (eV) : -19.9463 E8 (eV) : -17.7782 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389334.22836388760.49050************ -336.73391 -189.97383 -24.75229 Hartree399596.08943399140.33574************ -258.32752 -160.91640 24.06539 E(xc) -2990.66342 -2990.93965 -3009.36349 -0.31939 -0.26668 -0.20297 Local ************************807064.03601 584.50520 346.85414 -6.29737 n-local 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-.120E+02 -.110E-03 -.112E-03 -.199E-03 ----------------------------------------------------------------------------------------------- -.772E+02 -.632E+02 0.132E+02 0.284E-12 0.114E-12 0.173E-10 0.772E+02 0.632E+02 -.132E+02 -.100E-04 -.275E-03 0.391E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00236 6.36566 0.01886 0.000738 -0.001387 -0.007581 9.61919 8.76629 0.01616 -0.001016 -0.001314 -0.002412 8.23258 6.36680 0.01636 0.001568 -0.001210 -0.003881 6.84480 8.76686 0.02436 0.002666 -0.001680 -0.004422 12.38807 3.96441 0.02039 0.001772 -0.000798 -0.005229 11.00442 1.56239 0.03032 0.000988 0.000206 -0.000757 9.61806 3.96423 0.02012 0.001195 -0.000624 -0.006694 2.68910 1.56604 0.02083 0.001094 -0.002907 -0.002952 15.16075 8.76616 0.03000 0.002745 -0.000198 -0.004149 13.77271 6.36712 0.01576 0.002569 -0.001487 -0.002728 12.38796 8.76579 0.02314 0.002821 -0.001357 -0.002107 5.45951 6.36620 0.01424 0.003652 0.001762 -0.005089 8.23137 1.56260 0.02582 0.002337 -0.000323 -0.003221 6.84678 3.96366 0.01854 0.003231 -0.001068 -0.011589 5.46030 1.56290 0.02459 0.000405 -0.000645 -0.007689 4.07378 3.96412 0.01459 -0.000172 -0.001240 -0.010855 12.38840 7.16108 2.31631 0.001537 -0.000587 -0.006189 11.00391 4.75796 2.31479 -0.000653 0.002247 -0.006927 9.61853 7.16416 2.31271 0.003885 -0.002981 -0.006701 13.77517 4.76048 2.30786 0.001523 -0.001516 -0.006540 11.00397 9.56137 2.32264 0.000450 0.002962 -0.008563 4.07754 2.36205 2.31791 -0.000112 0.001884 -0.002704 8.23468 9.56618 2.31302 -0.001541 -0.003362 -0.000841 12.39372 2.35929 2.32270 -0.003479 0.000367 -0.006798 8.23209 4.76050 2.30987 -0.001381 0.000559 -0.008596 6.84478 7.16137 2.31204 -0.000236 -0.003439 -0.006195 5.45915 4.75975 2.30469 -0.002572 -0.001620 -0.011789 15.16078 7.15946 2.31506 0.001334 0.000444 -0.005190 9.61915 2.35690 2.32059 -0.000957 0.003319 -0.005848 13.77415 9.56096 2.32544 0.001925 0.001431 -0.004065 6.84611 2.35958 2.31994 -0.001790 -0.000494 -0.012244 16.54783 9.55608 2.33263 0.000022 0.003616 -0.008608 5.46171 3.15401 4.57074 -0.007240 -0.004328 -0.018195 4.07004 5.55440 4.55338 -0.006318 -0.002035 -0.011611 2.68565 3.15380 4.57512 -0.003841 -0.001510 -0.016232 12.38462 5.55176 4.56684 -0.003080 0.004308 -0.007901 6.84673 0.75723 4.58500 -0.002882 -0.003377 -0.014484 11.00314 7.95780 4.57825 0.002272 -0.000944 -0.009355 4.07343 0.75838 4.58031 0.000850 0.001464 -0.011000 13.77424 7.96213 4.57545 0.001454 0.002956 -0.007349 9.62085 5.55451 4.56460 0.003409 0.001522 -0.026283 8.23848 3.15274 4.56890 -0.000526 -0.004729 -0.022872 6.84627 5.55569 4.55520 -0.004929 0.003570 -0.016228 11.00507 3.14873 4.57707 0.001901 -0.001908 -0.018573 8.23185 7.96911 4.56191 -0.002641 0.009016 -0.021624 1.30114 0.75568 4.58371 -0.001794 0.000465 -0.006141 5.45984 7.95239 4.58633 -0.001584 0.009015 -0.020169 9.61862 0.75387 4.58837 0.002404 0.001713 -0.012582 6.84739 3.93994 6.84033 -0.003277 -0.004404 -0.063154 5.45756 1.54608 6.88231 -0.007081 -0.011320 -0.010637 4.05650 3.94208 6.84146 -0.008657 0.003880 -0.002132 8.23161 1.54965 6.88505 0.003000 -0.001806 -0.014800 5.45473 6.35074 6.84279 0.000174 0.013054 -0.015973 15.15471 8.75516 6.88892 -0.001997 0.000650 -0.010974 13.75424 6.36040 6.84105 -0.003438 -0.003449 -0.003082 12.38477 8.75719 6.88361 -0.003927 -0.004461 -0.010972 2.68115 1.54633 6.88220 -0.001232 0.000017 -0.015101 12.37874 3.95115 6.87474 0.011054 0.001961 -0.008033 10.99876 1.55064 6.88792 0.006788 -0.003871 -0.013762 9.62312 3.94874 6.86550 0.001813 0.011920 -0.015673 9.61635 8.75706 6.87645 0.004821 0.008942 -0.003160 8.24481 6.37179 6.82638 0.016562 0.016554 -0.017599 6.84699 8.75638 6.87984 -0.005208 0.004894 -0.002279 11.00078 6.35415 6.87433 -0.001098 0.002237 0.004832 8.33163 3.66485 9.74900 0.461284 -1.662263 0.755375 8.27082 5.50737 8.88378 -0.078773 0.136338 0.288236 5.55949 4.89578 9.55728 0.143822 -0.020182 0.028081 4.69191 6.17177 9.55789 -0.128011 0.139666 0.103197 7.59188 4.97705 9.40800 0.120622 0.095148 0.677424 4.69917 5.24746 9.25418 -0.148587 0.038096 0.040412 8.48030 3.25617 10.75115 -0.026831 1.033719 -1.274573 6.42940 4.38885 11.60317 0.470169 0.273056 0.205726 7.81881 4.64090 11.23692 -0.823998 -0.072131 -0.191633 ----------------------------------------------------------------------------------- total drift: -0.000212 -0.000074 -0.002956 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1756179910 eV energy without entropy= -454.1735552349 energy(sigma->0) = -454.17493041 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.370 0.214 7.216 7.800 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.215 7.203 7.793 53 0.365 0.216 7.209 7.790 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.209 7.803 61 0.376 0.216 7.201 7.793 62 0.383 0.225 7.216 7.824 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.035 0.698 0.338 2.071 66 1.131 0.646 0.327 2.105 67 1.166 0.654 0.355 2.175 68 1.182 0.633 0.354 2.169 69 0.153 0.626 0.000 0.779 70 0.148 0.639 0.000 0.787 71 0.153 0.625 0.000 0.778 72 0.154 0.623 0.000 0.778 73 0.528 0.674 0.089 1.291 -------------------------------------------------- tot 29.34 21.43 462.32 513.09 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): 6129.769 User time (sec): 4817.982 System time (sec): 1311.787 Elapsed time (sec): 6133.193 Maximum memory used (kb): 204200. Average memory used (kb): N/A Minor page faults: 616006 Major page faults: 5 Voluntary context switches: 3286