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 2024.09.22 21:00:45 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 2 2.77 10 2.77 7 2.77 11 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79 32 2.81 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 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 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.78 10 2.78 27 2.79 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 17 2.77 29 2.77 19 2.77 44 2.78 5 2.79 7 2.79 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 17 2.77 28 2.77 27 2.77 22 2.78 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 17 2.77 19 2.77 37 2.77 39 2.77 31 2.77 23 2.77 38 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 39 2.77 20 2.78 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 18 2.77 29 2.77 22 2.77 46 2.77 32 2.77 6 2.79 8 2.80 5 2.81 25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.77 27 2.78 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.77 47 2.78 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.77 33 2.77 26 2.77 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 17 2.77 30 2.77 26 2.77 20 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.74 44 2.76 30 2.77 32 2.77 31 2.77 25 2.77 24 2.77 18 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 28 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.245 0.080- 33 2.75 42 2.75 30 2.77 21 2.77 22 2.77 29 2.77 25 2.77 27 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77 23 2.78 9 2.80 6 2.81 4 2.81 33 0.328 0.328 0.157- 22 2.75 49 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78 51 2.78 43 2.79 42 2.79 50 2.83 34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78 43 2.78 53 2.78 51 2.80 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 34 2.77 55 2.77 20 2.77 35 2.77 38 2.77 44 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.078 0.158- 40 2.76 33 2.77 30 2.77 38 2.77 21 2.77 39 2.77 42 2.77 31 2.78 48 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 17 2.77 21 2.77 45 2.77 19 2.77 36 2.77 39 2.77 61 2.80 56 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 21 2.77 46 2.77 22 2.77 38 2.77 23 2.77 61 2.80 50 2.80 57 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 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- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 43 2.78 42 2.78 60 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.74 31 2.75 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78 60 2.78 33 2.79 43 2.79 52 2.82 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 41 2.78 49 2.78 34 2.78 62 2.78 53 2.78 33 2.79 42 2.79 45 2.79 44 0.830 0.327 0.158- 35 2.75 24 2.75 46 2.75 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 58 2.80 59 2.82 45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 47 2.77 39 2.77 24 2.77 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 40 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 64 2.77 52 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 59 2.77 64 2.77 57 2.77 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.664 0.411 0.235- 58 2.75 66 2.75 59 2.76 44 2.76 64 2.77 42 2.78 41 2.78 52 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.411 0.666 0.234- 66 2.13 61 2.74 45 2.74 41 2.75 64 2.75 63 2.76 43 2.78 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.535 0.424 0.329- 69 1.01 71 1.60 66 1.64 73 1.99 66 0.466 0.570 0.300- 69 1.02 65 1.64 62 2.13 60 2.75 67 0.248 0.503 0.329- 70 0.97 68 1.56 68 0.107 0.643 0.328- 70 0.98 67 1.56 69 0.444 0.507 0.320- 65 1.01 66 1.02 70 0.153 0.545 0.318- 67 0.97 68 0.98 71 0.590 0.339 0.376- 65 1.60 72 0.347 0.456 0.402- 73 0.472 0.467 0.394- 65 1.99 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660642270 0.662973710 0.000793190 0.411034490 0.912868940 0.000659320 0.410938590 0.663058120 0.000849270 0.160700450 0.912923510 0.000998440 0.910607240 0.412978960 0.000882430 0.911028820 0.162689390 0.001248180 0.660882490 0.412903920 0.000951780 0.160921900 0.163015630 0.000898910 0.910716220 0.912973060 0.001133870 0.910447120 0.663114970 0.000660030 0.660672310 0.912934780 0.000821350 0.160825220 0.662999310 0.000663860 0.660854140 0.162741100 0.001053840 0.411147980 0.412684190 0.000855270 0.410949990 0.162709020 0.000926830 0.160860830 0.412729050 0.000656100 0.744230840 0.745903520 0.079839420 0.744626920 0.495571610 0.079864550 0.494613220 0.745990050 0.079777740 0.994178770 0.495767340 0.079499670 0.494625590 0.995691460 0.080018960 0.244740090 0.245733580 0.079880150 0.244513420 0.996216850 0.079648390 0.994694060 0.245601950 0.080048340 0.494775630 0.495480090 0.079646910 0.244258390 0.745856560 0.079627700 0.244355590 0.495528870 0.079246460 0.994252060 0.745783150 0.079726220 0.744734960 0.245374280 0.080040960 0.744266390 0.995768860 0.080148110 0.494735910 0.245478290 0.079959780 0.994541270 0.995451690 0.080413830 0.328043230 0.327778500 0.157017980 0.077370490 0.578432680 0.156479100 0.077430960 0.328119060 0.157405280 0.827623670 0.578268650 0.157411270 0.577869070 0.078435380 0.157944760 0.577987220 0.828668950 0.157806060 0.327811570 0.078895700 0.157807380 0.827486450 0.829456810 0.157575120 0.578727180 0.578703290 0.157022510 0.579598530 0.327584570 0.157053430 0.328007480 0.579014480 0.156259660 0.829586790 0.327220100 0.157562530 0.326749460 0.831278410 0.156850980 0.077984140 0.078697430 0.157992130 0.077793470 0.829077960 0.157739980 0.828528140 0.078227490 0.158115510 0.411640050 0.410390410 0.234056790 0.411639730 0.160589860 0.237205500 0.159798270 0.410355390 0.235027380 0.662041280 0.160688490 0.236723610 0.160933410 0.662370240 0.234620390 0.911044310 0.911553390 0.237372740 0.909176420 0.662474590 0.235458950 0.661039930 0.911705150 0.237211350 0.161123820 0.160970050 0.237125120 0.911164010 0.411447630 0.237019950 0.911621060 0.161084460 0.237452690 0.663650620 0.411112630 0.235230260 0.411220240 0.912824230 0.237032190 0.411401220 0.666043810 0.233811940 0.161175220 0.912621030 0.237171480 0.661478010 0.662067400 0.237132120 0.534917750 0.423711360 0.329263980 0.465900120 0.569766350 0.299952280 0.248070830 0.502880580 0.328887650 0.106515380 0.642724380 0.327785330 0.444216030 0.507314140 0.319691790 0.152894600 0.544689970 0.318159180 0.590321700 0.339015920 0.376315370 0.347473670 0.455997980 0.402165080 0.471735480 0.466564700 0.394424710 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66064227 0.66297371 0.00079319 0.41103449 0.91286894 0.00065932 0.41093859 0.66305812 0.00084927 0.16070045 0.91292351 0.00099844 0.91060724 0.41297896 0.00088243 0.91102882 0.16268939 0.00124818 0.66088249 0.41290392 0.00095178 0.16092190 0.16301563 0.00089891 0.91071622 0.91297306 0.00113387 0.91044712 0.66311497 0.00066003 0.66067231 0.91293478 0.00082135 0.16082522 0.66299931 0.00066386 0.66085414 0.16274110 0.00105384 0.41114798 0.41268419 0.00085527 0.41094999 0.16270902 0.00092683 0.16086083 0.41272905 0.00065610 0.74423084 0.74590352 0.07983942 0.74462692 0.49557161 0.07986455 0.49461322 0.74599005 0.07977774 0.99417877 0.49576734 0.07949967 0.49462559 0.99569146 0.08001896 0.24474009 0.24573358 0.07988015 0.24451342 0.99621685 0.07964839 0.99469406 0.24560195 0.08004834 0.49477563 0.49548009 0.07964691 0.24425839 0.74585656 0.07962770 0.24435559 0.49552887 0.07924646 0.99425206 0.74578315 0.07972622 0.74473496 0.24537428 0.08004096 0.74426639 0.99576886 0.08014811 0.49473591 0.24547829 0.07995978 0.99454127 0.99545169 0.08041383 0.32804323 0.32777850 0.15701798 0.07737049 0.57843268 0.15647910 0.07743096 0.32811906 0.15740528 0.82762367 0.57826865 0.15741127 0.57786907 0.07843538 0.15794476 0.57798722 0.82866895 0.15780606 0.32781157 0.07889570 0.15780738 0.82748645 0.82945681 0.15757512 0.57872718 0.57870329 0.15702251 0.57959853 0.32758457 0.15705343 0.32800748 0.57901448 0.15625966 0.82958679 0.32722010 0.15756253 0.32674946 0.83127841 0.15685098 0.07798414 0.07869743 0.15799213 0.07779347 0.82907796 0.15773998 0.82852814 0.07822749 0.15811551 0.41164005 0.41039041 0.23405679 0.41163973 0.16058986 0.23720550 0.15979827 0.41035539 0.23502738 0.66204128 0.16068849 0.23672361 0.16093341 0.66237024 0.23462039 0.91104431 0.91155339 0.23737274 0.90917642 0.66247459 0.23545895 0.66103993 0.91170515 0.23721135 0.16112382 0.16097005 0.23712512 0.91116401 0.41144763 0.23701995 0.91162106 0.16108446 0.23745269 0.66365062 0.41111263 0.23523026 0.41122024 0.91282423 0.23703219 0.41140122 0.66604381 0.23381194 0.16117522 0.91262103 0.23717148 0.66147801 0.66206740 0.23713212 0.53491775 0.42371136 0.32926398 0.46590012 0.56976635 0.29995228 0.24807083 0.50288058 0.32888765 0.10651538 0.64272438 0.32778533 0.44421603 0.50731414 0.31969179 0.15289460 0.54468997 0.31815918 0.59032170 0.33901592 0.37631537 0.34747367 0.45599798 0.40216508 0.47173548 0.46656470 0.39442471 position of ions in cartesian coordinates (Angst): 10.99963529 6.36556624 0.02304408 9.61754054 8.76494439 0.01915484 8.23166371 6.36637670 0.02467334 6.84241481 8.76546835 0.02900709 12.38513848 3.96523253 0.02563672 11.00234497 1.56206811 0.03626264 9.61604940 3.96451203 0.02765150 2.68779374 1.56520051 0.02611550 15.15803865 8.76594410 0.03294166 13.76997952 6.36692255 0.01917546 12.38561484 8.76557656 0.02386220 5.45835601 6.36581203 0.01928673 8.22897019 1.56256460 0.03061659 6.84605002 3.96240229 0.02484766 5.45813026 1.56225658 0.02692665 4.07139033 3.96283301 0.01906129 12.38609052 7.16181983 2.31952771 11.00277959 4.75824887 2.32025780 9.61908483 7.16265065 2.31773576 13.77062078 4.76012818 2.30965715 11.00342907 9.56016784 2.32474378 4.07562031 2.35941992 2.32071101 8.23337315 9.56521239 2.31397783 12.38955461 2.35815607 2.32559734 8.23219621 4.75737014 2.31393483 6.84268610 7.16136894 2.31337673 5.45608491 4.75783850 2.30230079 15.15738330 7.16066409 2.31623898 9.61702122 2.35597009 2.32538293 13.77160049 9.56091100 2.32849590 6.84588355 2.35696875 2.32302446 16.54461462 9.55786568 2.33621571 5.45400566 3.14717721 4.56175102 4.06431102 5.55384246 4.54609525 2.67738059 3.15044711 4.57300302 12.38138302 5.55226752 4.57317704 6.84157861 0.75310016 4.58867621 11.00177024 7.95649512 4.58464664 4.07176811 0.75751994 4.58468499 13.77231049 7.96405979 4.57793728 9.62430216 5.55644073 4.56188263 8.24189885 3.14531519 4.56278093 6.84632321 5.55942863 4.53971999 11.01147304 3.14181571 4.57757151 8.23078796 7.98154995 4.55689927 1.30085750 0.75561624 4.59005243 5.45843994 7.96042224 4.58272686 9.61945800 0.75110410 4.59363691 6.83879010 3.94037848 6.79991425 5.45402989 1.54190939 6.89139187 4.04645157 3.94004223 6.82811223 8.23075335 1.54285639 6.87739181 5.45606828 6.35977200 6.81628819 15.15380628 8.75231309 6.89625060 13.75234149 6.36077392 6.84065038 12.38287422 8.75377022 6.89156183 2.67869283 1.54555980 6.88905664 12.38282249 3.95052941 6.88600120 11.00001423 1.54665831 6.89857334 9.63680945 3.94731290 6.83400639 9.61935209 8.76451511 6.88635680 8.25334386 6.39504391 6.79280077 6.84600176 8.76256408 6.89040351 11.00387697 6.35686427 6.88926001 8.27940153 4.06828006 9.56591274 8.32385846 5.47063237 8.71433716 5.53802923 4.82842621 9.55497945 4.74383525 6.17114156 9.52295440 7.73724848 4.87099520 9.28781754 4.71458820 5.22986060 9.24329152 8.42415466 3.25507371 10.93286910 6.38020717 4.37828122 11.68386552 7.81646140 4.47973797 11.45898911 -------------------------------------------------------------------------------------------------------- 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 4612 (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) : 0.4229096E+04 (-0.2538870E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14404.477504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737853 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404313.84843077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17672154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00556483 eigenvalues EBANDS = 2469.52188892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.09628414 eV energy without entropy = 4229.09071931 energy(sigma->0) = 4229.09442920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.4333658E+04 (-0.3933489E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14404.477504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737853 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404313.84843077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17672154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00076096 eigenvalues EBANDS = -1864.13098986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.56139852 eV energy without entropy = -104.56215948 energy(sigma->0) = -104.56165217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.3220033E+03 (-0.3013638E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14404.477504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737853 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404313.84843077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17672154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01105569 eigenvalues EBANDS = -2186.14454546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56465938 eV energy without entropy = -426.57571507 energy(sigma->0) = -426.56834461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8513726E+01 (-0.8412216E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14404.477504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737853 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404313.84843077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17672154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01117824 eigenvalues EBANDS = -2194.65839384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07838521 eV energy without entropy = -435.08956346 energy(sigma->0) = -435.08211129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2967626E+00 (-0.2960296E+00) number of electron 674.0000010 magnetization 69.8702455 augmentation part 188.3077258 magnetization 53.6447325 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14404.477504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99782E+01 rms(broyden)= 0.99778E+01 rms(prec ) = 0.10054E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737853 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404313.84843077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17672154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01128230 eigenvalues EBANDS = -2194.95526048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37514779 eV energy without entropy = -435.38643009 energy(sigma->0) = -435.37890856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4669557E+02 (-0.1118209E+02) number of electron 674.0000010 magnetization 67.2296192 augmentation part 199.4016665 magnetization 50.4036359 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.877808 electrons x Angstroem Tr[quadrupol] -14391.011508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022543 eV added-field ion interaction 7.437328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73631E+01 rms(broyden)= 0.73625E+01 rms(prec ) = 0.79298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 0.8919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06707739 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403469.75027217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.87928696 PAW double counting = 52089.08612251 -50381.19789328 entropy T*S EENTRO = 0.00710887 eigenvalues EBANDS = -2914.50224124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.67957359 eV energy without entropy = -388.68668246 energy(sigma->0) = -388.68194321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) :-0.4326224E+03 (-0.4625650E+02) number of electron 674.0000009 magnetization 65.7346606 augmentation part 181.1300448 magnetization 46.6628748 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.544912 electrons x Angstroem Tr[quadrupol] -14396.677016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.253188 eV added-field ion interaction -328.839428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15536E+02 rms(broyden)= 0.15535E+02 rms(prec ) = 0.20824E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5879 1.0427 0.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1023.55967643 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404242.43830043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38514434 PAW double counting = 55899.79050811 -54223.94438258 entropy T*S EENTRO = 0.00692796 eigenvalues EBANDS = -2197.39280774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.30199654 eV energy without entropy = -821.30892449 energy(sigma->0) = -821.30430586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9979 total energy-change (2. order) : 0.3240648E+03 (-0.1104437E+02) number of electron 674.0000010 magnetization 62.8449303 augmentation part 195.4620136 magnetization 51.0185860 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.929751 electrons x Angstroem Tr[quadrupol] -14405.522286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.108946 eV added-field ion interaction 85.442116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91984E+01 rms(broyden)= 0.91981E+01 rms(prec ) = 0.10276E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6161 1.3716 0.3152 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.98546275 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404026.72408011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.18786938 PAW double counting = 57879.52847148 -56228.04101199 entropy T*S EENTRO = -0.00664789 eigenvalues EBANDS = -2479.89847390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.23717290 eV energy without entropy = -497.23052501 energy(sigma->0) = -497.23495694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) : 0.6125708E+02 (-0.6636821E+01) number of electron 674.0000010 magnetization 60.2143130 augmentation part 199.2748914 magnetization 50.2528254 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.811040 electrons x Angstroem Tr[quadrupol] -14383.800491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019244 eV added-field ion interaction -28.650265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65281E+01 rms(broyden)= 0.65278E+01 rms(prec ) = 0.89689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 1.6777 0.6742 0.3618 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.98278331 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403403.88592569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.84802042 PAW double counting = 60702.41769281 -59081.33509269 entropy T*S EENTRO = -0.01635443 eigenvalues EBANDS = -2901.72244934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.98008822 eV energy without entropy = -435.96373379 energy(sigma->0) = -435.97463675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.5895815E+02 (-0.3846508E+01) number of electron 674.0000010 magnetization 57.9835810 augmentation part 199.6079592 magnetization 41.9519550 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.338587 electrons x Angstroem Tr[quadrupol] -14418.087547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.159998 eV added-field ion interaction -61.678906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30107E+01 rms(broyden)= 0.30105E+01 rms(prec ) = 0.43190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7126 1.7104 0.7000 0.7000 0.3321 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.81338848 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404172.17935383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.22032663 PAW double counting = 61048.36200429 -59420.52331560 entropy T*S EENTRO = 0.00172395 eigenvalues EBANDS = -2052.44794596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.02193465 eV energy without entropy = -377.02365860 energy(sigma->0) = -377.02250930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.9565906E+01 (-0.1870437E+01) number of electron 674.0000011 magnetization 56.3186203 augmentation part 200.6223100 magnetization 41.1112625 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.542582 electrons x Angstroem Tr[quadrupol] -14422.444694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008613 eV added-field ion interaction -24.023506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45151E+01 rms(broyden)= 0.45147E+01 rms(prec ) = 0.60068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7222 2.1620 0.7450 0.5050 0.5050 0.2948 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.62017419 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404196.58509529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72299677 PAW double counting = 61560.85656664 -59935.84880574 entropy T*S EENTRO = -0.01448392 eigenvalues EBANDS = -2070.07043074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.58784071 eV energy without entropy = -386.57335679 energy(sigma->0) = -386.58301274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9927 total energy-change (2. order) : 0.1610033E+02 (-0.5042117E+00) number of electron 674.0000010 magnetization 55.2158893 augmentation part 200.7795426 magnetization 40.0438997 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.417090 electrons x Angstroem Tr[quadrupol] -14416.997043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005089 eV added-field ion interaction -18.467184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21853E+01 rms(broyden)= 0.21852E+01 rms(prec ) = 0.26071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 2.0711 0.5330 0.5330 0.5921 0.5921 0.1209 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.18001938 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -404102.69539055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49240000 PAW double counting = 62344.40145115 -60728.33457579 entropy T*S EENTRO = -0.01104611 eigenvalues EBANDS = -2144.25160947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.48751401 eV energy without entropy = -370.47646789 energy(sigma->0) = -370.48383197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.2488222E+00 (-0.1537880E+00) number of electron 674.0000010 magnetization 54.1893646 augmentation part 200.9763417 magnetization 38.1433489 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.056381 electrons x Angstroem Tr[quadrupol] -14411.540955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -1.655235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14329E+01 rms(broyden)= 0.14328E+01 rms(prec ) = 0.16386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 2.0702 0.6166 0.6166 0.5322 0.5322 0.1210 0.2752 0.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.99696447 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403982.71870854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77118933 PAW double counting = 62238.09749246 -60620.88474007 entropy T*S EENTRO = -0.01215440 eigenvalues EBANDS = -2281.21997246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.23869183 eV energy without entropy = -370.22653743 energy(sigma->0) = -370.23464037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) :-0.3968516E+01 (-0.1278213E+00) number of electron 674.0000010 magnetization 51.5425720 augmentation part 200.9835157 magnetization 35.7386917 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.100253 electrons x Angstroem Tr[quadrupol] -14407.986370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 3.242362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12875E+01 rms(broyden)= 0.12875E+01 rms(prec ) = 0.13755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6873 2.1515 0.9137 0.9137 0.6023 0.4830 0.4830 0.1210 0.2936 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.89436084 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403907.49940930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.56749344 PAW double counting = 62220.59545116 -60602.79086973 entropy T*S EENTRO = -0.01149693 eigenvalues EBANDS = -2362.69397432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.20720745 eV energy without entropy = -374.19571052 energy(sigma->0) = -374.20337514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.8613046E+01 (-0.2205342E+00) number of electron 674.0000010 magnetization 49.0573589 augmentation part 201.0581266 magnetization 33.4420174 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.342082 electrons x Angstroem Tr[quadrupol] -14401.844440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003423 eV added-field ion interaction 20.249342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14409E+01 rms(broyden)= 0.14408E+01 rms(prec ) = 0.17446E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 2.2638 1.0462 1.0462 0.7325 0.5518 0.5518 0.4301 0.1210 0.2732 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.89821064 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403791.17958321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.88346615 PAW double counting = 62380.73066917 -60763.53453091 entropy T*S EENTRO = -0.00739692 eigenvalues EBANDS = -2498.34232573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82025344 eV energy without entropy = -382.81285652 energy(sigma->0) = -382.81778780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.4301765E+01 (-0.1684023E+00) number of electron 674.0000010 magnetization 47.2594848 augmentation part 200.6300311 magnetization 32.2079949 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.468924 electrons x Angstroem Tr[quadrupol] -14401.017222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006433 eV added-field ion interaction 19.363113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14367E+01 rms(broyden)= 0.14367E+01 rms(prec ) = 0.18068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 2.2020 0.9921 0.9921 1.0068 0.6026 0.6026 0.1210 0.4020 0.4020 0.2881 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.00897263 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403807.55617278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78177216 PAW double counting = 62430.58470087 -60811.93137701 entropy T*S EENTRO = -0.00961039 eigenvalues EBANDS = -2484.73154095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.12201809 eV energy without entropy = -387.11240770 energy(sigma->0) = -387.11881462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.2186093E+01 (-0.1019713E+00) number of electron 674.0000010 magnetization 45.0035878 augmentation part 200.3707921 magnetization 29.8773789 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.410406 electrons x Angstroem Tr[quadrupol] -14402.001399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004928 eV added-field ion interaction 24.293760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11162E+01 rms(broyden)= 0.11162E+01 rms(prec ) = 0.14069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 2.0542 1.8048 0.6984 0.6984 0.8035 0.8035 0.5052 0.5052 0.1210 0.2865 0.2374 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.94112476 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403835.91974635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.26918036 PAW double counting = 62343.15375752 -60722.60388609 entropy T*S EENTRO = -0.00790624 eigenvalues EBANDS = -2463.87187291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.30811158 eV energy without entropy = -389.30020533 energy(sigma->0) = -389.30547616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11113 total energy-change (2. order) :-0.3393711E+01 (-0.1081136E+00) number of electron 674.0000010 magnetization 42.5849835 augmentation part 200.2861498 magnetization 28.5161262 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.461040 electrons x Angstroem Tr[quadrupol] -14402.057209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006218 eV added-field ion interaction 30.042121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79399E+00 rms(broyden)= 0.79396E+00 rms(prec ) = 0.93354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7360 2.3756 1.7864 1.0310 0.7430 0.7430 0.7551 0.4947 0.4947 0.1210 0.3149 0.2576 0.2576 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.68819497 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403832.99893296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.64560792 PAW double counting = 62250.78260497 -60629.21866739 entropy T*S EENTRO = -0.00991580 eigenvalues EBANDS = -2474.32195190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.70182280 eV energy without entropy = -392.69190700 energy(sigma->0) = -392.69851754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.3016237E+01 (-0.7251299E-01) number of electron 674.0000010 magnetization 40.7659734 augmentation part 200.4085043 magnetization 27.7076817 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.651400 electrons x Angstroem Tr[quadrupol] -14400.726083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012414 eV added-field ion interaction 42.446332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71830E+00 rms(broyden)= 0.71829E+00 rms(prec ) = 0.81679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7317 2.3899 1.9208 0.8088 0.8088 0.8845 0.8845 0.5097 0.5097 0.1210 0.3453 0.3453 0.2866 0.2342 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.08621118 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403792.23574016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.23098284 PAW double counting = 62241.65395883 -60620.69039663 entropy T*S EENTRO = -0.01235522 eigenvalues EBANDS = -2527.48195793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.71805971 eV energy without entropy = -395.70570449 energy(sigma->0) = -395.71394130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10694 total energy-change (2. order) :-0.2484956E+01 (-0.4046260E-01) number of electron 674.0000010 magnetization 38.3279849 augmentation part 200.4986334 magnetization 26.0110081 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.738293 electrons x Angstroem Tr[quadrupol] -14399.765533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015947 eV added-field ion interaction 48.108399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71815E+00 rms(broyden)= 0.71815E+00 rms(prec ) = 0.81264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7407 2.3947 2.0919 0.9237 0.9237 0.8586 0.8586 0.5380 0.5380 0.4344 0.4344 0.1210 0.2983 0.2665 0.2353 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.74474497 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403764.72665777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.27898663 PAW double counting = 62180.76010681 -60559.58496549 entropy T*S EENTRO = -0.01324809 eigenvalues EBANDS = -2561.39321977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.20301534 eV energy without entropy = -398.18976725 energy(sigma->0) = -398.19859931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.2153339E+01 (-0.5897363E-01) number of electron 674.0000010 magnetization 32.7933165 augmentation part 200.5237359 magnetization 21.3924143 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.821122 electrons x Angstroem Tr[quadrupol] -14398.847289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019725 eV added-field ion interaction 48.605843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70084E+00 rms(broyden)= 0.70084E+00 rms(prec ) = 0.78349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8301 3.2536 2.1930 1.3127 1.3127 0.7438 0.7438 0.6504 0.6504 0.5265 0.5265 0.1210 0.3229 0.2776 0.2414 0.1939 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.23841042 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403744.61146393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.82287333 PAW double counting = 62098.02057755 -60476.29480437 entropy T*S EENTRO = -0.01236911 eigenvalues EBANDS = -2583.25081544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.35635418 eV energy without entropy = -400.34398507 energy(sigma->0) = -400.35223114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13017 total energy-change (2. order) :-0.4012644E+01 (-0.1970649E+00) number of electron 674.0000010 magnetization 28.1069198 augmentation part 200.4221129 magnetization 18.5183928 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.882408 electrons x Angstroem Tr[quadrupol] -14398.400907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022780 eV added-field ion interaction 52.233628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66228E+00 rms(broyden)= 0.66227E+00 rms(prec ) = 0.71746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 4.5044 2.1357 1.4587 1.4587 0.7561 0.7561 0.7053 0.7053 0.5215 0.5215 0.1210 0.3901 0.3068 0.2787 0.2415 0.1933 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.86314125 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403730.88455717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01854548 PAW double counting = 61949.41741961 -60326.51613897 entropy T*S EENTRO = -0.01557438 eigenvalues EBANDS = -2602.98307181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.36899862 eV energy without entropy = -404.35342424 energy(sigma->0) = -404.36380716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12460 total energy-change (2. order) :-0.3187966E+01 (-0.1251672E+00) number of electron 674.0000010 magnetization 24.1979456 augmentation part 200.2446058 magnetization 16.4651541 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.796354 electrons x Angstroem Tr[quadrupol] -14398.536911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018553 eV added-field ion interaction 32.883550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60058E+00 rms(broyden)= 0.60057E+00 rms(prec ) = 0.64002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 5.6477 2.2428 1.5745 1.5745 0.7809 0.7809 0.7187 0.7187 0.5260 0.5260 0.4513 0.1210 0.3051 0.3051 0.2738 0.2392 0.1935 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.51728914 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403747.59917146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.55387436 PAW double counting = 61865.13721676 -60241.61878210 entropy T*S EENTRO = -0.02319903 eigenvalues EBANDS = -2568.25542988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.55696482 eV energy without entropy = -407.53376579 energy(sigma->0) = -407.54923181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11965 total energy-change (2. order) :-0.2456229E+01 (-0.7841031E-01) number of electron 674.0000010 magnetization 22.3800931 augmentation part 200.1286406 magnetization 16.4636002 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.612945 electrons x Angstroem Tr[quadrupol] -14399.953967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010991 eV added-field ion interaction 23.481301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57068E+00 rms(broyden)= 0.57067E+00 rms(prec ) = 0.59844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 6.1028 2.2959 1.6116 1.6116 0.7894 0.7894 0.7184 0.7184 0.5275 0.5275 0.3953 0.1210 0.3187 0.3187 0.2724 0.2300 0.2300 0.1921 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.12260226 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403771.78924426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53688286 PAW double counting = 61765.95823791 -60141.85328141 entropy T*S EENTRO = -0.02768317 eigenvalues EBANDS = -2535.69194524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01319367 eV energy without entropy = -409.98551050 energy(sigma->0) = -410.00396594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.8694138E+00 (-0.1426130E-01) number of electron 674.0000010 magnetization 21.9760788 augmentation part 200.0917753 magnetization 16.9194839 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.513641 electrons x Angstroem Tr[quadrupol] -14400.804369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007718 eV added-field ion interaction 18.144548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56024E+00 rms(broyden)= 0.56024E+00 rms(prec ) = 0.58270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9008 6.1225 2.2984 1.6138 1.6138 0.7894 0.7894 0.7177 0.7177 0.5275 0.5275 0.3942 0.1210 0.3130 0.3130 0.2718 0.2311 0.1916 0.2084 0.2084 0.0455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.78912186 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403785.30361553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77524709 PAW double counting = 61723.79417399 -60099.50834697 entropy T*S EENTRO = -0.02676737 eigenvalues EBANDS = -2517.13365790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.88260745 eV energy without entropy = -410.85584007 energy(sigma->0) = -410.87368499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10684 total energy-change (2. order) :-0.2258916E+00 (-0.1924780E-02) number of electron 674.0000010 magnetization 22.0162475 augmentation part 200.0849857 magnetization 17.1641400 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.492600 electrons x Angstroem Tr[quadrupol] -14401.023290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007099 eV added-field ion interaction 17.401260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56031E+00 rms(broyden)= 0.56031E+00 rms(prec ) = 0.58192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 6.0302 2.2866 1.5984 1.5984 0.7917 0.7917 0.4624 0.7226 0.7226 0.5281 0.5281 0.1210 0.3668 0.3668 0.3517 0.2641 0.2641 0.2504 0.2063 0.1915 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.04645326 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403788.78039116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56254218 PAW double counting = 61717.18800724 -60092.88162510 entropy T*S EENTRO = -0.02629032 eigenvalues EBANDS = -2512.94843255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10849906 eV energy without entropy = -411.08220874 energy(sigma->0) = -411.09973562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.7737280E-02 (-0.3516179E-03) number of electron 674.0000010 magnetization 21.9786575 augmentation part 200.0846320 magnetization 17.1066544 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.494518 electrons x Angstroem Tr[quadrupol] -14401.000073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007154 eV added-field ion interaction 17.469030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55960E+00 rms(broyden)= 0.55960E+00 rms(prec ) = 0.58129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8467 6.0338 2.2853 1.5989 1.5989 0.7915 0.7915 0.7223 0.7223 0.4313 0.5281 0.5281 0.3655 0.3655 0.3524 0.1210 0.2639 0.2639 0.2507 0.2067 0.1918 0.1918 0.0223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.11416789 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403788.44775778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55428551 PAW double counting = 61717.71014697 -60093.40674159 entropy T*S EENTRO = -0.02634858 eigenvalues EBANDS = -2513.34522613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11623634 eV energy without entropy = -411.08988775 energy(sigma->0) = -411.10745347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.1035839E-01 (-0.6016410E-04) number of electron 674.0000010 magnetization 23.5235469 augmentation part 200.0831137 magnetization 18.6684064 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.492588 electrons x Angstroem Tr[quadrupol] -14401.018133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007099 eV added-field ion interaction 17.400840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55973E+00 rms(broyden)= 0.55973E+00 rms(prec ) = 0.58163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 5.9071 2.3327 1.9959 1.5756 1.5756 0.8073 0.8073 0.7119 0.7119 0.5504 0.5504 0.5216 0.5216 0.4209 0.1210 0.3178 0.3178 0.2762 0.2451 0.2451 0.1971 0.1929 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.04603411 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403788.80726124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54688796 PAW double counting = 61717.89146763 -60093.59063738 entropy T*S EENTRO = -0.02629416 eigenvalues EBANDS = -2512.91802903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12659472 eV energy without entropy = -411.10030056 energy(sigma->0) = -411.11783000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14824 total energy-change (2. order) : 0.1678328E+00 (-0.1758849E-02) number of electron 674.0000010 magnetization 27.1981994 augmentation part 200.1101381 magnetization 21.5631387 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.560880 electrons x Angstroem Tr[quadrupol] -14400.298312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009203 eV added-field ion interaction 19.813272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55732E+00 rms(broyden)= 0.55732E+00 rms(prec ) = 0.57653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 5.8660 4.1982 2.3845 1.5483 1.5483 0.8395 0.8395 0.6739 0.6739 0.7050 0.7050 0.5266 0.5266 0.4299 0.4299 0.1210 0.3382 0.2958 0.2782 0.2408 0.2390 0.1956 0.1932 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.45636128 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403776.28600159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69914384 PAW double counting = 61719.00131253 -60094.59178432 entropy T*S EENTRO = -0.02794587 eigenvalues EBANDS = -2527.94108515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95876190 eV energy without entropy = -410.93081603 energy(sigma->0) = -410.94944661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17494 total energy-change (2. order) : 0.3309763E+00 (-0.9578435E-02) number of electron 674.0000010 magnetization 31.1936152 augmentation part 200.1602880 magnetization 23.5677289 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.705532 electrons x Angstroem Tr[quadrupol] -14398.631742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014563 eV added-field ion interaction 24.923158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55358E+00 rms(broyden)= 0.55357E+00 rms(prec ) = 0.56835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 5.9214 6.0201 2.3786 1.5562 1.5562 0.8702 0.8702 0.7356 0.7356 0.7071 0.7071 0.5284 0.5284 0.4717 0.4717 0.1210 0.3487 0.3001 0.2776 0.2507 0.2456 0.2456 0.1962 0.1931 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.56088817 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403747.78102988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.19811232 PAW double counting = 61720.74470122 -60095.97511094 entropy T*S EENTRO = -0.02049461 eigenvalues EBANDS = -2562.08608925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62778559 eV energy without entropy = -410.60729097 energy(sigma->0) = -410.62095405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17530 total energy-change (2. order) : 0.2272675E+00 (-0.9508002E-02) number of electron 674.0000010 magnetization 34.0339753 augmentation part 200.1590340 magnetization 24.8188033 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.800318 electrons x Angstroem Tr[quadrupol] -14397.280666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018738 eV added-field ion interaction 28.271514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61250E+00 rms(broyden)= 0.61249E+00 rms(prec ) = 0.62463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 7.6269 5.8497 2.3904 1.5557 1.5557 0.9137 0.9137 0.7685 0.7685 0.6986 0.6986 0.5291 0.5291 0.4847 0.4847 0.3914 0.1210 0.2976 0.2976 0.2802 0.2411 0.2411 0.1964 0.1932 0.1878 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.90506849 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403726.51810767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73388256 PAW double counting = 61747.93493844 -60122.94112760 entropy T*S EENTRO = -0.01290421 eigenvalues EBANDS = -2587.23350543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40051805 eV energy without entropy = -410.38761384 energy(sigma->0) = -410.39621665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16037 total energy-change (2. order) : 0.4279691E+00 (-0.3486940E-02) number of electron 674.0000010 magnetization 20.9790482 augmentation part 200.1703794 magnetization 11.0454731 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.893564 electrons x Angstroem Tr[quadrupol] -14396.376461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023359 eV added-field ion interaction 36.897607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68853E+00 rms(broyden)= 0.68852E+00 rms(prec ) = 0.69547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 7.2174 2.2644 2.2644 2.3350 1.5610 1.5610 0.8535 0.8535 0.7365 0.7365 0.7193 0.5295 0.5295 0.5736 0.5736 0.5427 0.3871 0.1210 0.3065 0.3065 0.2797 0.2420 0.2420 0.1969 0.1931 0.1895 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.52654069 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403707.65707780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38685918 PAW double counting = 61766.12888815 -60141.00873801 entropy T*S EENTRO = -0.01071566 eigenvalues EBANDS = -2615.06954292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.97254899 eV energy without entropy = -409.96183333 energy(sigma->0) = -409.96897711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17916 total energy-change (2. order) :-0.1685613E+01 (-0.5878892E-01) number of electron 674.0000010 magnetization 8.1241375 augmentation part 200.0351793 magnetization 3.4353027 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.430700 electrons x Angstroem Tr[quadrupol] -14402.356172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005427 eV added-field ion interaction 16.499691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59577E+00 rms(broyden)= 0.59573E+00 rms(prec ) = 0.60271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1579 10.7849 3.0023 3.0023 2.3744 1.6113 1.6113 0.9624 0.9624 0.7964 0.7964 0.5281 0.5281 0.6293 0.6293 0.6054 0.6054 0.4388 0.1210 0.3193 0.3193 0.2778 0.2778 0.2390 0.2390 0.1960 0.1933 0.1891 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.14655609 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403809.27903291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14963342 PAW double counting = 61666.34181279 -60041.51865958 entropy T*S EENTRO = -0.02525430 eigenvalues EBANDS = -2492.20445532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.65816243 eV energy without entropy = -411.63290812 energy(sigma->0) = -411.64974433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1482748E+01 (-0.6408024E-01) number of electron 674.0000010 magnetization 2.6646915 augmentation part 199.9375525 magnetization 1.4564427 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.081941 electrons x Angstroem Tr[quadrupol] -14408.440253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -1.916655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47292E+00 rms(broyden)= 0.47288E+00 rms(prec ) = 0.49666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 12.6903 2.9757 2.9757 2.3112 1.5720 1.5720 1.0258 1.0258 0.7951 0.7951 0.5277 0.5277 0.5883 0.5883 0.6096 0.5418 0.5418 0.1210 0.3330 0.3330 0.2861 0.2766 0.2396 0.2331 0.2331 0.1966 0.1932 0.1834 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73544142 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403903.11284477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82535504 PAW double counting = 61533.34918604 -59908.61681747 entropy T*S EENTRO = 0.01616954 eigenvalues EBANDS = -2380.06863744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14091026 eV energy without entropy = -413.15707980 energy(sigma->0) = -413.14630010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17483 total energy-change (2. order) :-0.7983063E+00 (-0.1335872E-01) number of electron 674.0000010 magnetization 2.6646603 augmentation part 199.9452231 magnetization 2.4648361 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.276742 electrons x Angstroem Tr[quadrupol] -14410.988698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002241 eV added-field ion interaction -6.473221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45557E+00 rms(broyden)= 0.45557E+00 rms(prec ) = 0.47770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 12.8084 2.9278 2.9278 2.2465 1.5469 1.5469 1.0427 1.0427 0.7898 0.7898 0.7220 0.5950 0.5950 0.5261 0.5261 0.4922 0.4922 0.1210 0.3229 0.3229 0.3314 0.3314 0.2838 0.2700 0.2398 0.2398 0.1961 0.1932 0.1885 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17683060 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403938.56700141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09645993 PAW double counting = 61521.89463840 -59897.74809044 entropy T*S EENTRO = 0.00037388 eigenvalues EBANDS = -2339.52366494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93921659 eV energy without entropy = -413.93959048 energy(sigma->0) = -413.93934122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14928 total energy-change (2. order) : 0.7098095E-01 (-0.1359136E-02) number of electron 674.0000010 magnetization 3.1526815 augmentation part 199.9627124 magnetization 3.0361109 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.281826 electrons x Angstroem Tr[quadrupol] -14411.106264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002324 eV added-field ion interaction -6.592142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43218E+00 rms(broyden)= 0.43218E+00 rms(prec ) = 0.46477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 13.5808 2.7800 2.7800 2.1144 1.7089 1.7089 1.1646 1.1646 0.8115 0.8115 0.7762 0.7375 0.7375 0.5281 0.5281 0.5632 0.5632 0.4413 0.4413 0.1210 0.3188 0.3188 0.2830 0.2766 0.2398 0.2398 0.1953 0.1953 0.1936 0.1864 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05782646 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403937.94029393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17889688 PAW double counting = 61558.10756776 -59934.36927065 entropy T*S EENTRO = 0.00014119 eigenvalues EBANDS = -2339.63434073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86823564 eV energy without entropy = -413.86837683 energy(sigma->0) = -413.86828270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16172 total energy-change (2. order) :-0.4640495E+00 (-0.3467003E-02) number of electron 674.0000010 magnetization 2.3743899 augmentation part 199.9845839 magnetization 2.2094038 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.325198 electrons x Angstroem Tr[quadrupol] -14411.533110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003094 eV added-field ion interaction -7.606651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41164E+00 rms(broyden)= 0.41163E+00 rms(prec ) = 0.46254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 16.3176 2.8287 2.8287 2.0787 2.0787 1.9037 1.1883 1.1883 0.9207 0.9207 0.8053 0.8053 0.7184 0.5282 0.5282 0.5564 0.5564 0.5373 0.4234 0.1210 0.3310 0.3145 0.3000 0.2780 0.2487 0.2396 0.2396 0.1963 0.1932 0.1872 0.1833 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04254724 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403938.74037624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70892474 PAW double counting = 61623.35515155 -60000.32570653 entropy T*S EENTRO = -0.00046151 eigenvalues EBANDS = -2337.10360177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33228515 eV energy without entropy = -414.33182364 energy(sigma->0) = -414.33213131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17348 total energy-change (2. order) :-0.7180376E+00 (-0.9115909E-02) number of electron 674.0000010 magnetization 2.1521497 augmentation part 200.0222076 magnetization 2.1387188 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.475681 electrons x Angstroem Tr[quadrupol] -14412.686323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006620 eV added-field ion interaction -26.738380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36528E+00 rms(broyden)= 0.36528E+00 rms(prec ) = 0.43043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 17.9210 2.9800 2.9800 2.0380 2.0380 1.7729 1.1755 1.1755 1.0994 1.0994 0.7996 0.7996 0.5270 0.5270 0.5815 0.5815 0.5933 0.5698 0.5698 0.4237 0.1210 0.3129 0.3129 0.2852 0.2852 0.2389 0.2396 0.2396 0.1963 0.1933 0.1876 0.1822 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.90729262 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403950.00712402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84992261 PAW double counting = 61674.38814297 -60052.25402028 entropy T*S EENTRO = -0.00063889 eigenvalues EBANDS = -2305.66513512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05032272 eV energy without entropy = -415.04968384 energy(sigma->0) = -415.05010976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16105 total energy-change (2. order) :-0.2126754E+00 (-0.3527222E-02) number of electron 674.0000010 magnetization 1.6744639 augmentation part 200.0534576 magnetization 1.6151340 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.466045 electrons x Angstroem Tr[quadrupol] -14412.390388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006354 eV added-field ion interaction -33.149328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27783E+00 rms(broyden)= 0.27783E+00 rms(prec ) = 0.32460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 20.3032 2.8718 2.8718 2.2948 2.2948 1.5713 1.2176 1.2176 1.1521 1.1521 0.7983 0.7983 0.6512 0.6512 0.6347 0.5265 0.5265 0.5697 0.5697 0.4066 0.1210 0.3766 0.3129 0.3129 0.2905 0.2780 0.2392 0.2392 0.2330 0.1963 0.1932 0.1876 0.1823 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.49661017 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403942.84375923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42297887 PAW double counting = 61674.94839387 -60053.04123564 entropy T*S EENTRO = -0.00036686 eigenvalues EBANDS = -2305.97685674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26299817 eV energy without entropy = -415.26263131 energy(sigma->0) = -415.26287588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15218 total energy-change (2. order) :-0.2775501E+00 (-0.1808481E-02) number of electron 674.0000010 magnetization 1.6014149 augmentation part 200.0641738 magnetization 1.5904333 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.502022 electrons x Angstroem Tr[quadrupol] -14412.382944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007373 eV added-field ion interaction -38.704036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21860E+00 rms(broyden)= 0.21860E+00 rms(prec ) = 0.24803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 20.9190 2.8240 2.8240 2.3056 2.3056 1.6041 1.3006 1.3006 1.1346 1.1346 0.8012 0.8012 0.7267 0.7267 0.5271 0.5271 0.5956 0.5492 0.5492 0.4603 0.4603 0.1210 0.3210 0.3210 0.2971 0.2773 0.2773 0.2394 0.2394 0.2336 0.1963 0.1932 0.1877 0.1822 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.94088363 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403938.41878069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99800153 PAW double counting = 61680.62788263 -60058.89413277 entropy T*S EENTRO = 0.00011118 eigenvalues EBANDS = -2304.52575116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54054827 eV energy without entropy = -415.54065945 energy(sigma->0) = -415.54058533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13042 total energy-change (2. order) :-0.2358059E+00 (-0.5156779E-03) number of electron 674.0000010 magnetization 1.5570022 augmentation part 200.0663079 magnetization 1.5404940 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.496036 electrons x Angstroem Tr[quadrupol] -14412.296583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007198 eV added-field ion interaction -38.242548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19401E+00 rms(broyden)= 0.19401E+00 rms(prec ) = 0.22137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 21.1312 2.7728 2.7728 2.3050 2.3050 1.6315 1.4018 1.4018 1.1329 1.1329 0.8070 0.8070 0.7992 0.7992 0.5279 0.5279 0.5672 0.5672 0.5586 0.5586 0.4454 0.1210 0.3642 0.3097 0.3097 0.2816 0.2816 0.2480 0.2402 0.2402 0.2320 0.1963 0.1932 0.1876 0.1822 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.40254597 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403933.31012705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71066005 PAW double counting = 61685.29706028 -60063.60436172 entropy T*S EENTRO = -0.00014947 eigenvalues EBANDS = -2310.00321960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77635417 eV energy without entropy = -415.77620470 energy(sigma->0) = -415.77630435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) :-0.9504081E-01 (-0.4672768E-03) number of electron 674.0000010 magnetization 1.2735126 augmentation part 200.0695847 magnetization 1.2327135 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.480931 electrons x Angstroem Tr[quadrupol] -14412.109368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006767 eV added-field ion interaction -37.077940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16345E+00 rms(broyden)= 0.16345E+00 rms(prec ) = 0.18650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 21.5696 2.7065 2.7065 2.3233 2.3233 1.7286 1.4512 1.4512 1.1546 1.1546 0.8983 0.8983 0.8053 0.8053 0.5275 0.5275 0.5849 0.5849 0.5636 0.5636 0.5094 0.4011 0.1210 0.3255 0.3255 0.2943 0.2943 0.2766 0.2397 0.2397 0.2323 0.2071 0.1963 0.1933 0.1876 0.1822 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.56758543 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403925.17307386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54943219 PAW double counting = 61694.22248170 -60072.60786415 entropy T*S EENTRO = -0.00059557 eigenvalues EBANDS = -2319.16059812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87139498 eV energy without entropy = -415.87079942 energy(sigma->0) = -415.87119646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13012 total energy-change (2. order) :-0.7674257E-01 (-0.5045262E-03) number of electron 674.0000010 magnetization 0.9049979 augmentation part 200.0809707 magnetization 0.8947281 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.471895 electrons x Angstroem Tr[quadrupol] -14411.973228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006515 eV added-field ion interaction -34.973393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13993E+00 rms(broyden)= 0.13993E+00 rms(prec ) = 0.15973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 22.1149 2.6597 2.6597 2.3279 2.3279 2.1619 1.4397 1.4397 1.1592 1.1592 1.0810 1.0810 0.8007 0.8007 0.5271 0.5271 0.6218 0.6218 0.5834 0.5834 0.5903 0.4118 0.1210 0.3672 0.3115 0.3115 0.2901 0.2783 0.2532 0.2402 0.2402 0.2319 0.1963 0.1932 0.1877 0.1822 0.1641 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.67238431 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403914.66842268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39576015 PAW double counting = 61700.14341869 -60078.61480997 entropy T*S EENTRO = -0.00092084 eigenvalues EBANDS = -2331.60678460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94813756 eV energy without entropy = -415.94721672 energy(sigma->0) = -415.94783061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14159 total energy-change (2. order) :-0.8240093E-01 (-0.9949025E-03) number of electron 674.0000010 magnetization 1.2287172 augmentation part 200.1118145 magnetization 1.2597566 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.439276 electrons x Angstroem Tr[quadrupol] -14411.489630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005645 eV added-field ion interaction -31.245271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10750E+00 rms(broyden)= 0.10750E+00 rms(prec ) = 0.12441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 21.9335 2.6505 2.6505 2.4486 2.4486 2.4072 1.4968 1.4968 1.1447 1.1447 1.1134 1.1134 0.8005 0.8005 0.6717 0.6717 0.5271 0.5271 0.6122 0.5719 0.5719 0.4393 0.4393 0.1210 0.3349 0.3046 0.3046 0.2929 0.2788 0.2507 0.2389 0.2389 0.2328 0.1963 0.1932 0.1876 0.1822 0.1640 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.40137647 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403891.99554450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17849254 PAW double counting = 61709.73186839 -60088.34825134 entropy T*S EENTRO = -0.00146723 eigenvalues EBANDS = -2357.72825020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03053849 eV energy without entropy = -416.02907126 energy(sigma->0) = -416.03004941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13658 total energy-change (2. order) :-0.9425960E-01 (-0.7734723E-03) number of electron 674.0000010 magnetization 1.5954522 augmentation part 200.1373838 magnetization 1.5264894 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.384835 electrons x Angstroem Tr[quadrupol] -14411.016140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004333 eV added-field ion interaction -18.187240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73511E-01 rms(broyden)= 0.73508E-01 rms(prec ) = 0.83396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 21.7992 2.9868 2.9868 2.6405 2.6405 2.3122 1.6112 1.6112 1.1427 1.1427 1.0631 1.0631 0.8016 0.8016 0.7466 0.7466 0.6264 0.6264 0.5272 0.5272 0.5760 0.5760 0.4218 0.1210 0.3671 0.3198 0.3198 0.2930 0.2930 0.2788 0.2428 0.2390 0.2390 0.2329 0.1963 0.1932 0.1876 0.1822 0.1640 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.46072027 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403866.24418269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97909330 PAW double counting = 61723.59192900 -60102.28953306 entropy T*S EENTRO = -0.00178297 eigenvalues EBANDS = -2396.35227931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12479809 eV energy without entropy = -416.12301512 energy(sigma->0) = -416.12420377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14821 total energy-change (2. order) :-0.1690959E+00 (-0.1462936E-02) number of electron 674.0000010 magnetization 1.4173944 augmentation part 200.1664677 magnetization 1.2218419 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.254851 electrons x Angstroem Tr[quadrupol] -14409.445247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001900 eV added-field ion interaction -9.763073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73583E-01 rms(broyden)= 0.73577E-01 rms(prec ) = 0.88571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 22.0467 3.3471 3.3471 2.6475 2.6475 2.0493 1.7068 1.7068 1.1408 1.1408 1.1073 1.1073 0.8019 0.8019 0.8178 0.8178 0.6348 0.6348 0.5272 0.5272 0.5767 0.5767 0.4757 0.4264 0.1210 0.3681 0.3100 0.3100 0.2910 0.2910 0.2777 0.2439 0.2386 0.2386 0.2328 0.1963 0.1932 0.1876 0.1822 0.1640 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.88731898 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403825.56688023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69735950 PAW double counting = 61740.84341231 -60119.56268011 entropy T*S EENTRO = -0.00130692 eigenvalues EBANDS = -2445.32235491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29389401 eV energy without entropy = -416.29258708 energy(sigma->0) = -416.29345836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13591 total energy-change (2. order) :-0.5954030E-01 (-0.7485585E-03) number of electron 674.0000010 magnetization 0.8595889 augmentation part 200.1877987 magnetization 0.6622802 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.174591 electrons x Angstroem Tr[quadrupol] -14408.183387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000892 eV added-field ion interaction -6.688418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55661E-01 rms(broyden)= 0.55657E-01 rms(prec ) = 0.63601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 22.4733 4.5941 3.0877 2.6594 2.6594 2.1461 2.1461 1.4360 1.2767 1.2767 1.1457 1.1457 0.8019 0.8019 0.8991 0.8991 0.6558 0.6558 0.5272 0.5272 0.5754 0.5754 0.5844 0.4216 0.3906 0.1210 0.3388 0.3184 0.2995 0.2995 0.2806 0.2715 0.2437 0.2383 0.2383 0.2331 0.1963 0.1932 0.1876 0.1822 0.1640 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.96298267 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403796.13006804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55896018 PAW double counting = 61748.52771781 -60127.27492784 entropy T*S EENTRO = -0.00124962 eigenvalues EBANDS = -2477.72808684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35343430 eV energy without entropy = -416.35218468 energy(sigma->0) = -416.35301776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13842 total energy-change (2. order) :-0.1022098E+00 (-0.9741617E-03) number of electron 674.0000010 magnetization 0.6146580 augmentation part 200.2121286 magnetization 0.4953370 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.100327 electrons x Angstroem Tr[quadrupol] -14406.763665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -2.945419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45112E-01 rms(broyden)= 0.45108E-01 rms(prec ) = 0.48019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 22.5794 5.8617 2.6609 2.6609 2.8336 2.3426 2.3426 1.3350 1.3350 1.3675 1.1420 1.1420 0.8019 0.8019 0.9069 0.9069 0.6801 0.6801 0.5272 0.5272 0.5753 0.5753 0.5745 0.4838 0.4186 0.1210 0.3762 0.3282 0.3028 0.3028 0.2898 0.2770 0.2756 0.2429 0.2386 0.2386 0.2328 0.1963 0.1932 0.1876 0.1822 0.1640 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70657935 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403762.58839736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37355335 PAW double counting = 61755.00429097 -60133.81175288 entropy T*S EENTRO = -0.00148893 eigenvalues EBANDS = -2514.86966600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45564413 eV energy without entropy = -416.45415520 energy(sigma->0) = -416.45514782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12431 total energy-change (2. order) :-0.1263724E-01 (-0.4243918E-03) number of electron 674.0000010 magnetization 0.3749256 augmentation part 200.2204637 magnetization 0.2898030 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.049700 electrons x Angstroem Tr[quadrupol] -14405.776476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -1.310819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40648E-01 rms(broyden)= 0.40646E-01 rms(prec ) = 0.44192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 22.8431 6.4826 2.9676 2.6664 2.6664 2.3605 2.3605 1.3976 1.3976 1.2960 1.1329 1.1329 0.9335 0.9335 0.8019 0.8019 0.7320 0.7320 0.5272 0.5272 0.5756 0.5756 0.5979 0.5979 0.4350 0.4350 0.1210 0.3633 0.3114 0.3114 0.3027 0.2901 0.2795 0.2624 0.2432 0.2384 0.2384 0.2330 0.1963 0.1932 0.1876 0.1822 0.1640 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34140167 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403741.36006020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32128490 PAW double counting = 61764.58385117 -60143.44524774 entropy T*S EENTRO = -0.00157809 eigenvalues EBANDS = -2537.63917046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46828136 eV energy without entropy = -416.46670328 energy(sigma->0) = -416.46775533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11418 total energy-change (2. order) :-0.5555449E-01 (-0.2033711E-03) number of electron 674.0000010 magnetization -0.1112819 augmentation part 200.2197105 magnetization -0.1523158 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.026324 electrons x Angstroem Tr[quadrupol] -14405.274264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.615745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32137E-01 rms(broyden)= 0.32136E-01 rms(prec ) = 0.34984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 23.2669 4.5474 3.0533 2.6343 2.6343 1.7746 1.7746 1.5876 1.0945 1.0945 1.1469 1.1469 0.8807 0.8807 0.6644 0.6644 0.6042 0.6042 0.5366 0.5366 0.4826 0.4157 0.1143 0.3712 0.3373 0.3086 0.2911 0.2911 0.1641 0.1665 0.1816 0.1884 0.1926 0.1963 0.2687 0.2580 0.2437 0.2368 0.2368 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03652763 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403731.67678383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25695017 PAW double counting = 61769.35390770 -60148.24144934 entropy T*S EENTRO = -0.00170408 eigenvalues EBANDS = -2547.98252148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52383585 eV energy without entropy = -416.52213177 energy(sigma->0) = -416.52326783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11991 total energy-change (2. order) :-0.3246780E-01 (-0.2957813E-03) number of electron 674.0000010 magnetization -0.1034200 augmentation part 200.2031711 magnetization -0.0315347 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.066916 electrons x Angstroem Tr[quadrupol] -14405.621077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -1.764862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28200E-01 rms(broyden)= 0.28199E-01 rms(prec ) = 0.32563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 23.1570 5.7315 3.1464 2.6350 2.6350 1.9722 1.9722 1.4686 1.0980 1.0980 1.1841 1.1841 0.8998 0.8998 0.7272 0.7272 0.5749 0.5749 0.6105 0.6105 0.4837 0.1112 0.4250 0.3539 0.3539 0.3612 0.1641 0.1665 0.2963 0.2963 0.2820 0.2820 0.1815 0.1888 0.1929 0.1963 0.2494 0.2370 0.2370 0.2421 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88730000 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403743.00457593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27017224 PAW double counting = 61756.84676384 -60135.65831648 entropy T*S EENTRO = -0.00130190 eigenvalues EBANDS = -2535.62758283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55630366 eV energy without entropy = -416.55500176 energy(sigma->0) = -416.55586969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.3941101E-01 (-0.1891708E-03) number of electron 674.0000010 magnetization 0.1316621 augmentation part 200.1930154 magnetization 0.1962379 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.060683 electrons x Angstroem Tr[quadrupol] -14405.202294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -1.781535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19201E-01 rms(broyden)= 0.19201E-01 rms(prec ) = 0.20350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 22.8746 7.4119 3.0832 2.6436 2.6436 1.9635 1.9635 1.7396 1.2385 1.2385 1.1091 1.1091 0.8904 0.8904 0.7419 0.7419 0.5831 0.5831 0.6442 0.6442 0.5464 0.4542 0.1108 0.3812 0.3812 0.3443 0.3443 0.1641 0.1665 0.2973 0.2973 0.2859 0.1815 0.1887 0.1929 0.1963 0.2694 0.2377 0.2377 0.2350 0.2425 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87064979 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403737.35363013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23945289 PAW double counting = 61761.54825076 -60140.36647215 entropy T*S EENTRO = -0.00140855 eigenvalues EBANDS = -2541.26379466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59571467 eV energy without entropy = -416.59430612 energy(sigma->0) = -416.59524515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.3496615E-01 (-0.1754906E-03) number of electron 674.0000010 magnetization 0.0773391 augmentation part 200.1857623 magnetization 0.0819665 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.058317 electrons x Angstroem Tr[quadrupol] -14404.868330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -1.712089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11569E-01 rms(broyden)= 0.11568E-01 rms(prec ) = 0.12879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 23.0142 7.8601 2.6441 2.6441 3.0753 2.0922 2.0922 1.8449 1.2578 1.2578 1.1080 1.1080 0.8786 0.8786 0.8605 0.6677 0.6677 0.5594 0.5594 0.6203 0.6203 0.4800 0.4148 0.4148 0.1195 0.3687 0.3290 0.3290 0.1641 0.1664 0.3096 0.1814 0.1896 0.1927 0.1963 0.2863 0.2759 0.2759 0.2350 0.2350 0.2494 0.2390 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94010408 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403732.77843597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20580785 PAW double counting = 61762.35430515 -60141.15033909 entropy T*S EENTRO = -0.00157339 eigenvalues EBANDS = -2545.93178683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63068082 eV energy without entropy = -416.62910744 energy(sigma->0) = -416.63015636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10695 total energy-change (2. order) :-0.3015168E-01 (-0.4500786E-04) number of electron 674.0000010 magnetization 0.0096523 augmentation part 200.1859284 magnetization 0.0168663 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.062341 electrons x Angstroem Tr[quadrupol] -14404.772937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.016226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84624E-02 rms(broyden)= 0.84619E-02 rms(prec ) = 0.97440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 23.1114 8.5522 2.6507 2.6507 3.1010 2.2267 2.2267 1.9072 1.1079 1.1079 1.2736 1.2736 0.8743 0.8743 0.9225 0.7292 0.7292 0.5780 0.5780 0.6294 0.6294 0.5779 0.4751 0.4615 0.1156 0.3881 0.3615 0.3615 0.1664 0.1641 0.1815 0.1886 0.1928 0.1963 0.3157 0.2969 0.2969 0.2849 0.2692 0.2364 0.2364 0.2375 0.2425 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63595317 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403731.70569874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17283620 PAW double counting = 61759.58344798 -60138.37573188 entropy T*S EENTRO = -0.00153977 eigenvalues EBANDS = -2546.70133684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66083250 eV energy without entropy = -416.65929273 energy(sigma->0) = -416.66031924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.3878293E-01 (-0.3985587E-04) number of electron 674.0000010 magnetization 0.0942133 augmentation part 200.1873021 magnetization 0.1066051 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.067616 electrons x Angstroem Tr[quadrupol] -14404.685316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -2.388561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90286E-02 rms(broyden)= 0.90282E-02 rms(prec ) = 0.11304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 14.6631 6.5607 2.4770 2.4770 2.4272 1.9314 1.6129 1.4320 1.4320 1.0175 1.0175 0.8843 0.8075 0.8075 0.6532 0.6532 0.6217 0.6217 0.6055 0.4911 0.4050 0.3923 0.1483 0.3558 0.3305 0.3305 0.1640 0.1666 0.3085 0.2933 0.2925 0.1801 0.1842 0.1959 0.2185 0.2719 0.2300 0.2466 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26359828 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403730.96350016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13282474 PAW double counting = 61756.94761411 -60135.74266295 entropy T*S EENTRO = -0.00151707 eigenvalues EBANDS = -2547.06720976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69961543 eV energy without entropy = -416.69809836 energy(sigma->0) = -416.69910974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.2167758E-01 (-0.2241604E-04) number of electron 674.0000010 magnetization 0.0221358 augmentation part 200.1878563 magnetization 0.0128045 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069018 electrons x Angstroem Tr[quadrupol] -14404.617108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -2.438081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81749E-02 rms(broyden)= 0.81747E-02 rms(prec ) = 0.10750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 15.7493 6.6443 2.3744 2.3744 2.3755 2.2224 1.6151 1.6151 1.3745 1.3745 1.0139 1.0139 0.7995 0.7995 0.6816 0.6816 0.6099 0.6099 0.6112 0.5430 0.4613 0.3913 0.1483 0.3519 0.3519 0.3295 0.3295 0.1640 0.1667 0.1799 0.1851 0.1960 0.2989 0.2989 0.2158 0.2301 0.2412 0.2412 0.2467 0.2753 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21407191 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403730.32289812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11268020 PAW double counting = 61758.13212841 -60136.93698653 entropy T*S EENTRO = -0.00151582 eigenvalues EBANDS = -2547.65001044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72129301 eV energy without entropy = -416.71977719 energy(sigma->0) = -416.72078774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.2559770E-01 (-0.1996825E-04) number of electron 674.0000010 magnetization -0.0393563 augmentation part 200.1886660 magnetization -0.0377782 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.075881 electrons x Angstroem Tr[quadrupol] -14404.623237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -2.906910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45681E-02 rms(broyden)= 0.45676E-02 rms(prec ) = 0.58116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 16.3932 6.6936 2.3777 2.3777 2.5349 2.5349 1.7945 1.6541 1.3887 1.3887 1.0164 1.0164 0.7951 0.7951 0.6728 0.6728 0.7139 0.6101 0.6101 0.6009 0.4770 0.4547 0.3937 0.1413 0.3545 0.3286 0.3286 0.3175 0.2953 0.2953 0.1640 0.1667 0.1797 0.1850 0.1958 0.2144 0.2730 0.2617 0.2292 0.2468 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74521361 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403731.09363790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08961350 PAW double counting = 61757.83164028 -60136.65040734 entropy T*S EENTRO = -0.00151748 eigenvalues EBANDS = -2546.39903274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74689071 eV energy without entropy = -416.74537323 energy(sigma->0) = -416.74638488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10046 total energy-change (2. order) :-0.9803587E-02 (-0.1201056E-04) number of electron 674.0000010 magnetization -0.0154937 augmentation part 200.1891288 magnetization -0.0038440 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.082728 electrons x Angstroem Tr[quadrupol] -14404.654153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -3.416062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43375E-02 rms(broyden)= 0.43371E-02 rms(prec ) = 0.48033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 16.2902 7.1716 3.0335 2.4044 2.4044 2.4939 1.8392 1.6361 1.3879 1.3879 1.0087 1.0087 0.9121 0.8269 0.8269 0.6986 0.6986 0.6007 0.6007 0.6144 0.5256 0.4634 0.3896 0.1401 0.3521 0.3521 0.3304 0.3304 0.1640 0.1667 0.1798 0.1850 0.1958 0.3097 0.2946 0.2946 0.2144 0.2727 0.2292 0.2528 0.2463 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23603016 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403732.35224990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08297061 PAW double counting = 61757.00192245 -60135.82541249 entropy T*S EENTRO = -0.00149908 eigenvalues EBANDS = -2544.62969343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75669430 eV energy without entropy = -416.75519522 energy(sigma->0) = -416.75619461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8893 total energy-change (2. order) :-0.4007433E-02 (-0.7530772E-05) number of electron 674.0000010 magnetization 0.0146323 augmentation part 200.1885539 magnetization 0.0207414 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.087686 electrons x Angstroem Tr[quadrupol] -14404.665808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction -3.882423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24655E-02 rms(broyden)= 0.24651E-02 rms(prec ) = 0.27968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 16.2446 8.4302 3.3229 2.3934 2.3934 2.4322 1.8023 1.7228 1.3392 1.3392 1.3216 1.0004 1.0004 0.8123 0.8123 0.6767 0.6767 0.6879 0.6122 0.6122 0.5643 0.4915 0.4616 0.3893 0.1385 0.3366 0.3366 0.3393 0.1640 0.1667 0.3134 0.2983 0.2983 0.1797 0.1851 0.1960 0.2828 0.2130 0.2707 0.2506 0.2462 0.2412 0.2412 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.76964459 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403733.35120137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08296317 PAW double counting = 61756.88949200 -60135.71150757 entropy T*S EENTRO = -0.00152097 eigenvalues EBANDS = -2543.16980897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76070173 eV energy without entropy = -416.75918077 energy(sigma->0) = -416.76019474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8213 total energy-change (2. order) :-0.1819639E-02 (-0.4773991E-05) number of electron 674.0000010 magnetization 0.0204406 augmentation part 200.1879985 magnetization 0.0197803 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.090092 electrons x Angstroem Tr[quadrupol] -14404.645348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction -4.526518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19367E-02 rms(broyden)= 0.19364E-02 rms(prec ) = 0.23707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 13.2254 7.0862 3.2957 2.2815 2.2815 2.6251 1.9270 1.4275 1.2766 1.2766 0.9499 0.9499 0.7948 0.7395 0.6238 0.6238 0.5821 0.5821 0.5783 0.5783 0.4377 0.1133 0.3827 0.3493 0.1640 0.1664 0.1829 0.1845 0.2019 0.3192 0.3192 0.3095 0.2911 0.2285 0.2818 0.2718 0.2560 0.2403 0.2446 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.12553722 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403733.80342736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08327184 PAW double counting = 61756.91732620 -60135.73480875 entropy T*S EENTRO = -0.00153140 eigenvalues EBANDS = -2542.08012651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76252137 eV energy without entropy = -416.76098997 energy(sigma->0) = -416.76201090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7438 total energy-change (2. order) :-0.8323310E-03 (-0.2357629E-05) number of electron 674.0000010 magnetization 0.0221457 augmentation part 200.1879632 magnetization 0.0193072 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.092619 electrons x Angstroem Tr[quadrupol] -14404.657149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -4.929863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19545E-02 rms(broyden)= 0.19542E-02 rms(prec ) = 0.25040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 13.2012 7.6731 3.3724 2.2760 2.2760 2.6281 2.0029 1.7074 1.4339 0.9580 0.9580 1.1525 0.8423 0.7455 0.6324 0.6324 0.6330 0.6330 0.5916 0.5916 0.4347 0.1132 0.3842 0.3556 0.3556 0.1640 0.1664 0.1828 0.1844 0.2021 0.3201 0.3201 0.3111 0.2956 0.2285 0.2742 0.2713 0.2561 0.2403 0.2481 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72217810 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403734.45119197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08374046 PAW double counting = 61756.72309934 -60135.53718523 entropy T*S EENTRO = -0.00154114 eigenvalues EBANDS = -2541.03369066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76335370 eV energy without entropy = -416.76181257 energy(sigma->0) = -416.76283999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6985 total energy-change (2. order) :-0.5710792E-03 (-0.1576922E-05) number of electron 674.0000010 magnetization 0.0079106 augmentation part 200.1881076 magnetization 0.0040105 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.094780 electrons x Angstroem Tr[quadrupol] -14404.683885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -5.044858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15864E-02 rms(broyden)= 0.15861E-02 rms(prec ) = 0.19388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 13.8526 7.6169 3.5587 2.2796 2.2796 2.6000 2.3269 1.8951 1.4760 0.9402 0.9402 1.0089 1.0089 0.7478 0.6496 0.6496 0.6632 0.6632 0.6146 0.5174 0.4847 0.4847 0.1104 0.3827 0.3636 0.1640 0.1664 0.1823 0.1867 0.1967 0.3192 0.3192 0.3008 0.3008 0.2898 0.2284 0.2725 0.2699 0.2564 0.2396 0.2477 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.60717129 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403735.07676126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08423730 PAW double counting = 61756.56517157 -60135.37714669 entropy T*S EENTRO = -0.00153734 eigenvalues EBANDS = -2540.29629704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76392478 eV energy without entropy = -416.76238744 energy(sigma->0) = -416.76341233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6667 total energy-change (2. order) :-0.3067889E-03 (-0.8818915E-06) number of electron 674.0000010 magnetization -0.0025821 augmentation part 200.1885330 magnetization -0.0042579 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.096396 electrons x Angstroem Tr[quadrupol] -14404.709540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction -5.130884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91539E-03 rms(broyden)= 0.91480E-03 rms(prec ) = 0.10413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 14.1245 7.8609 3.5735 2.2588 2.2588 2.5869 2.5869 1.8895 1.5014 0.9593 0.9593 1.0785 1.0785 0.8258 0.6310 0.6310 0.6886 0.6886 0.5983 0.5983 0.6033 0.4662 0.1059 0.3828 0.3631 0.1640 0.1664 0.1818 0.1882 0.1882 0.3257 0.3257 0.3018 0.3018 0.2963 0.2287 0.2287 0.2786 0.2715 0.2616 0.2503 0.2467 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52113632 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403735.58060663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08425503 PAW double counting = 61756.21100633 -60135.02158830 entropy T*S EENTRO = -0.00154413 eigenvalues EBANDS = -2539.70812758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76423157 eV energy without entropy = -416.76268744 energy(sigma->0) = -416.76371686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5741 total energy-change (2. order) :-0.2718562E-03 (-0.4769176E-06) number of electron 674.0000010 magnetization 0.0002448 augmentation part 200.1885214 magnetization 0.0006036 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.097633 electrons x Angstroem Tr[quadrupol] -14404.710897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -5.488024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68243E-03 rms(broyden)= 0.68169E-03 rms(prec ) = 0.80772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 14.2663 7.8774 3.6991 2.2639 2.2639 2.6814 2.6814 1.8861 1.5052 0.9545 0.9545 1.1145 1.1145 0.9369 0.6278 0.6278 0.6672 0.6672 0.6769 0.6407 0.5917 0.5822 0.4719 0.1086 0.3801 0.3606 0.1640 0.1663 0.1854 0.1854 0.1836 0.3244 0.3244 0.3017 0.3017 0.2944 0.2277 0.2277 0.2575 0.2431 0.2463 0.2499 0.2757 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16398941 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403735.95375988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08459992 PAW double counting = 61756.17118216 -60134.98242508 entropy T*S EENTRO = -0.00154018 eigenvalues EBANDS = -2538.97778714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76450343 eV energy without entropy = -416.76296324 energy(sigma->0) = -416.76399003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4402 total energy-change (2. order) :-0.1811060E-03 (-0.2306565E-06) number of electron 674.0000010 magnetization 0.0025036 augmentation part 200.1884380 magnetization 0.0023155 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.098466 electrons x Angstroem Tr[quadrupol] -14404.725070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -5.534877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42594E-03 rms(broyden)= 0.42478E-03 rms(prec ) = 0.48322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0612 9.3754 3.8551 2.3929 2.3929 3.0871 2.5157 2.3705 1.5219 1.3882 1.1747 1.1747 0.8688 0.6600 0.6600 0.6780 0.6780 0.6635 0.5406 0.5406 0.5474 0.4793 0.0971 0.4008 0.3798 0.1660 0.1641 0.1804 0.1932 0.2111 0.3318 0.3318 0.3178 0.3011 0.2847 0.2748 0.2713 0.2309 0.2559 0.2428 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11713229 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403736.29616963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08507884 PAW double counting = 61756.24449344 -60135.05644602 entropy T*S EENTRO = -0.00154261 eigenvalues EBANDS = -2538.58846823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76468453 eV energy without entropy = -416.76314192 energy(sigma->0) = -416.76417033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) :-0.1641440E-03 (-0.2194153E-06) number of electron 674.0000010 magnetization 0.0013734 augmentation part 200.1882748 magnetization 0.0007595 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.099502 electrons x Angstroem Tr[quadrupol] -14404.724706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction -5.889949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40627E-03 rms(broyden)= 0.40506E-03 rms(prec ) = 0.50163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 9.5503 3.9772 2.3985 2.3985 3.1396 2.5514 2.5514 1.6610 1.4306 1.1920 1.1920 0.9588 0.6990 0.6990 0.6947 0.6947 0.5411 0.5411 0.6640 0.6102 0.5092 0.4928 0.0958 0.3823 0.1660 0.1641 0.1811 0.1934 0.3589 0.2117 0.3311 0.3311 0.3172 0.2970 0.2902 0.2301 0.2749 0.2704 0.2547 0.2428 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.76205351 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403736.67200929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08578712 PAW double counting = 61756.29810731 -60135.11092417 entropy T*S EENTRO = -0.00154447 eigenvalues EBANDS = -2537.85755607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76484868 eV energy without entropy = -416.76330421 energy(sigma->0) = -416.76433385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4229 total energy-change (2. order) :-0.1048855E-03 (-0.1419230E-06) number of electron 674.0000010 magnetization -0.0014903 augmentation part 200.1882545 magnetization -0.0017495 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.100069 electrons x Angstroem Tr[quadrupol] -14404.734412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction -5.923522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28268E-03 rms(broyden)= 0.28094E-03 rms(prec ) = 0.31049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 9.9168 3.9726 2.3540 2.3540 3.1636 2.7624 2.7624 1.8048 1.2853 1.2853 1.1855 1.1855 0.8118 0.6955 0.6955 0.6983 0.5410 0.5410 0.6242 0.6242 0.5023 0.5023 0.0901 0.4499 0.3822 0.1660 0.1640 0.1808 0.1931 0.3439 0.3347 0.2117 0.3220 0.3089 0.3017 0.2886 0.2752 0.2705 0.2305 0.2546 0.2461 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72847745 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403736.90325726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08610561 PAW double counting = 61756.26891535 -60135.08227415 entropy T*S EENTRO = -0.00154266 eigenvalues EBANDS = -2537.59261529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76495356 eV energy without entropy = -416.76341090 energy(sigma->0) = -416.76443934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4236 total energy-change (2. order) :-0.7530292E-04 (-0.1509824E-06) number of electron 674.0000010 magnetization 0.0005000 augmentation part 200.1882554 magnetization 0.0008864 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.100527 electrons x Angstroem Tr[quadrupol] -14404.725627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -6.250549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17515E-03 rms(broyden)= 0.17235E-03 rms(prec ) = 0.20345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 9.9009 4.4704 3.1772 2.8497 2.8497 2.2961 2.2961 1.8310 1.4738 1.4738 1.1427 1.1427 0.8457 0.6800 0.6800 0.7238 0.6696 0.6696 0.5254 0.5254 0.6147 0.5446 0.4861 0.0908 0.3907 0.3733 0.1660 0.1641 0.1810 0.1931 0.3435 0.2115 0.3214 0.3214 0.3009 0.2912 0.2304 0.2814 0.2750 0.2646 0.2534 0.2456 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40144755 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403737.05100816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08624343 PAW double counting = 61756.20617389 -60135.01975083 entropy T*S EENTRO = -0.00154066 eigenvalues EBANDS = -2537.11783145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76502886 eV energy without entropy = -416.76348820 energy(sigma->0) = -416.76451531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3653 total energy-change (2. order) :-0.2021882E-04 (-0.7764294E-07) number of electron 674.0000010 magnetization 0.0000288 augmentation part 200.1882480 magnetization -0.0000007 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.099567 electrons x Angstroem Tr[quadrupol] -14404.911171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction -2.626020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97845E-03 rms(broyden)= 0.97791E-03 rms(prec ) = 0.14203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 10.2060 4.4864 3.6437 2.8851 2.8851 2.3493 2.3493 1.8295 1.4985 1.4985 1.0876 1.0741 1.0741 0.9055 0.6818 0.6818 0.0212 0.6905 0.6905 0.5218 0.5218 0.6319 0.5203 0.5203 0.4682 0.1659 0.1640 0.1808 0.3764 0.3702 0.1931 0.2114 0.3365 0.3186 0.3186 0.3013 0.2309 0.2398 0.2456 0.2533 0.2636 0.2748 0.2861 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02598229 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403737.15131656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08641773 PAW double counting = 61756.17783234 -60134.99131789 entropy T*S EENTRO = -0.00153939 eigenvalues EBANDS = -2540.64234498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76504908 eV energy without entropy = -416.76350969 energy(sigma->0) = -416.76453595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.1361972E-05 (-0.2216635E-07) number of electron 674.0000010 magnetization 0.0000288 augmentation part 200.1882480 magnetization -0.0000007 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.099285 electrons x Angstroem Tr[quadrupol] -14405.001098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction -0.841200 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81080460 Ewald energy TEWEN = 353831.78060407 -Hartree energ DENC = -403737.13599962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08635926 PAW double counting = 61756.15443443 -60134.96786788 entropy T*S EENTRO = -0.00153908 eigenvalues EBANDS = -2542.44247955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76505045 eV energy without entropy = -416.76351137 energy(sigma->0) = -416.76453742 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8639 2 -73.8553 3 -73.8600 4 -73.8661 5 -73.8687 6 -73.8714 7 -73.8655 8 -73.8760 9 -73.8715 10 -73.8527 11 -73.8607 12 -73.8528 13 -73.8697 14 -73.8615 15 -73.8652 16 -73.8574 17 -74.3708 18 -74.3921 19 -74.3773 20 -74.3781 21 -74.3703 22 -74.3943 23 -74.3780 24 -74.4053 25 -74.3861 26 -74.3814 27 -74.3810 28 -74.3750 29 -74.3920 30 -74.3812 31 -74.3882 32 -74.3977 33 -74.4175 34 -74.3797 35 -74.4106 36 -74.3781 37 -74.3731 38 -74.3606 39 -74.3765 40 -74.3726 41 -74.3919 42 -74.3901 43 -74.3899 44 -74.3887 45 -74.3714 46 -74.3841 47 -74.4068 48 -74.3729 49 -73.9009 50 -73.8308 51 -73.9040 52 -73.8604 53 -73.9236 54 -73.8342 55 -73.8784 56 -73.8650 57 -73.8633 58 -73.8545 59 -73.8536 60 -73.8803 61 -73.8767 62 -73.9177 63 -73.8491 64 -73.8552 65 -40.2790 66 -39.9752 67 -39.9608 68 -40.0391 69 -77.0998 70 -76.3472 71 -76.3330 72 -76.3464 73 -94.8557 E-fermi : -0.2100 XC(G=0): -5.1551 alpha+bet : -5.3850 Fermi energy: -0.2099630133 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4963 1.00000 2 -21.4302 1.00000 3 -20.8943 1.00000 4 -20.6187 1.00000 5 -10.7423 1.00000 6 -10.0104 1.00000 7 -9.8154 1.00000 8 -8.7751 1.00000 9 -8.4531 1.00000 10 -7.9910 1.00000 11 -7.9903 1.00000 12 -7.9877 1.00000 13 -7.9805 1.00000 14 -7.9774 1.00000 15 -7.9745 1.00000 16 -7.3435 1.00000 17 -7.2951 1.00000 18 -7.0575 1.00000 19 -7.0557 1.00000 20 -7.0523 1.00000 21 -6.9131 1.00000 22 -6.9125 1.00000 23 -6.9101 1.00000 24 -6.9080 1.00000 25 -6.8998 1.00000 26 -6.8971 1.00000 27 -6.8872 1.00000 28 -6.8834 1.00000 29 -6.8814 1.00000 30 -6.6650 1.00000 31 -6.6206 1.00000 32 -6.5605 1.00000 33 -6.4537 1.00000 34 -6.4506 1.00000 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75012 E6 (eV) : -19.9597 E8 (eV) : -17.7904 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389376.19006388823.44159************ -366.53069 -172.71522 -29.43197 Hartree399613.37457399157.06626************ -246.43590 -161.02239 16.74995 E(xc) -2991.42250 -2991.63445 -3010.48278 -0.44370 -0.17040 -0.17933 Local ************************807223.13527 590.84820 326.98799 8.32711 n-local 308.47304 307.81666 245.00563 0.57012 1.97962 -0.65531 augment 3336.23377 3336.50207 3450.48427 0.70686 -0.20334 -0.26320 Kinetic 9861.16371 9857.29126 10172.81163 19.99706 4.15241 4.94578 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.72834 -39.66602 -26.73239 0.02181 0.02119 -0.01884 ------------------------------------------------------------------------------------- Total -65.02931 -64.91005 6.23729 -1.26626 -0.97014 -0.52582 in kB -33.68889 -33.62710 3.23127 -0.65599 -0.50259 -0.27241 external pressure = -21.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 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-.246E-03 -.107E-03 -.986E-02 ----------------------------------------------------------------------------------------------- -.791E+02 -.519E+02 -.147E+02 -.313E-12 -.426E-12 0.100E-10 0.791E+02 0.519E+02 0.123E+02 -.139E-02 0.166E-03 0.248E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99964 6.36557 0.02304 0.010906 0.001364 -0.019799 9.61754 8.76494 0.01915 0.005075 -0.001811 -0.007356 8.23166 6.36638 0.02467 -0.001759 -0.003701 -0.034276 6.84241 8.76547 0.02901 -0.003330 0.003039 -0.018245 12.38514 3.96523 0.02564 0.005596 -0.002589 -0.024437 11.00234 1.56207 0.03626 -0.003793 -0.004190 -0.016456 9.61605 3.96451 0.02765 0.006864 -0.004743 -0.028397 2.68779 1.56520 0.02612 -0.004250 0.000269 -0.010758 15.15804 8.76594 0.03294 0.001119 -0.003188 -0.013653 13.76998 6.36692 0.01918 0.004471 0.001058 -0.015067 12.38561 8.76558 0.02386 0.005441 -0.005137 -0.005767 5.45836 6.36581 0.01929 -0.010102 0.001832 -0.033258 8.22897 1.56256 0.03062 0.003135 -0.011135 -0.018748 6.84605 3.96240 0.02485 -0.005866 -0.000189 -0.045584 5.45813 1.56226 0.02693 0.006133 -0.001274 -0.010732 4.07139 3.96283 0.01906 -0.002076 0.002808 -0.034457 12.38609 7.16182 2.31953 0.007970 -0.004289 0.000603 11.00278 4.75825 2.32026 0.014108 -0.000450 -0.024380 9.61908 7.16265 2.31774 -0.000118 0.015917 -0.029211 13.77062 4.76013 2.30966 0.008559 0.002329 -0.016177 11.00343 9.56017 2.32474 -0.005925 -0.004129 -0.002516 4.07562 2.35942 2.32071 -0.004612 0.010645 -0.017075 8.23337 9.56521 2.31398 -0.004475 0.010004 -0.002596 12.38955 2.35816 2.32560 0.016962 0.000911 -0.016070 8.23220 4.75737 2.31393 -0.009922 0.014766 -0.059541 6.84269 7.16137 2.31338 -0.004401 0.009257 -0.032367 5.45608 4.75784 2.30230 -0.007075 0.005150 -0.016392 15.15738 7.16066 2.31624 0.000673 -0.002574 -0.017435 9.61702 2.35597 2.32538 0.010798 -0.010649 -0.035851 13.77160 9.56091 2.32850 0.003262 -0.010366 -0.008715 6.84588 2.35697 2.32302 -0.020417 -0.003125 -0.036500 16.54461 9.55787 2.33622 0.005853 -0.009367 -0.014693 5.45401 3.14718 4.56175 0.021345 0.026088 0.016661 4.06431 5.55384 4.54610 0.011265 0.002635 0.001264 2.67738 3.15045 4.57300 0.038216 0.012551 0.008409 12.38138 5.55227 4.57318 0.005955 -0.007368 -0.012678 6.84158 0.75310 4.58868 0.009274 0.003320 -0.013465 11.00177 7.95650 4.58465 0.001032 0.010744 -0.007180 4.07177 0.75752 4.58468 -0.002836 0.009574 -0.010265 13.77231 7.96406 4.57794 0.004967 -0.010226 -0.002011 9.62430 5.55644 4.56188 0.005657 -0.005034 -0.053000 8.24190 3.14532 4.56278 -0.028260 0.025251 -0.048679 6.84632 5.55943 4.53972 -0.010361 -0.019788 -0.011000 11.01147 3.14182 4.57757 -0.010770 0.012332 -0.028065 8.23079 7.98155 4.55690 -0.002762 0.012604 -0.038206 1.30086 0.75562 4.59005 0.000751 0.004387 -0.012019 5.45844 7.96042 4.58273 0.000527 -0.019471 -0.015829 9.61946 0.75110 4.59364 -0.010085 0.010267 -0.017425 6.83879 3.94038 6.79991 0.023284 0.007227 0.050539 5.45403 1.54191 6.89139 0.008411 0.023723 -0.048195 4.04645 3.94004 6.82811 0.049397 0.029063 0.046589 8.23075 1.54286 6.87739 0.001354 0.040461 0.014703 5.45607 6.35977 6.81629 -0.001998 -0.012474 0.038897 15.15381 8.75231 6.89625 -0.001033 0.011233 -0.021528 13.75234 6.36077 6.84065 0.018913 -0.004427 0.020074 12.38287 8.75377 6.89156 0.011349 0.013982 -0.007983 2.67869 1.54556 6.88906 0.009652 0.010537 -0.009158 12.38282 3.95053 6.88600 -0.010875 0.002328 -0.043437 11.00001 1.54666 6.89857 -0.003341 0.016333 -0.033414 9.63681 3.94731 6.83401 -0.038849 0.006540 0.024949 9.61935 8.76452 6.88636 -0.006647 -0.004386 -0.019667 8.25334 6.39504 6.79280 -0.019881 -0.051849 -0.025969 6.84600 8.76256 6.89040 0.000629 -0.010763 -0.036791 11.00388 6.35686 6.88926 -0.000446 -0.000762 -0.048742 8.27940 4.06828 9.56591 0.008917 0.111083 -1.228889 8.32386 5.47063 8.71434 -0.225694 -0.156142 0.224996 5.53803 4.82843 9.55498 0.492526 -0.126240 0.252365 4.74384 6.17114 9.52295 -0.035801 -0.326610 0.016705 7.73725 4.87100 9.28782 0.172407 0.227092 -0.146849 4.71459 5.22986 9.24329 -0.506778 0.550762 -0.007136 8.42415 3.25507 10.93287 0.561731 -0.630034 0.561898 6.38021 4.37828 11.68387 0.224523 0.261698 0.166044 7.81646 4.47974 11.45899 -0.794469 -0.052684 1.169393 ----------------------------------------------------------------------------------- total drift: -0.000457 0.000111 0.009988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5151721717 eV energy without entropy= -454.5136330919 energy(sigma->0) = -454.51465915 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.202 7.792 5 0.376 0.214 7.202 7.792 6 0.377 0.214 7.203 7.793 7 0.376 0.214 7.203 7.793 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.838 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.838 23 0.366 0.274 7.198 7.838 24 0.366 0.275 7.196 7.837 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.365 0.274 7.198 7.837 29 0.366 0.275 7.197 7.838 30 0.366 0.273 7.197 7.836 31 0.366 0.275 7.198 7.838 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.193 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.194 7.837 36 0.365 0.273 7.199 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.271 7.199 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.199 7.841 42 0.367 0.276 7.198 7.841 43 0.368 0.276 7.199 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.274 7.203 7.844 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.274 7.199 7.838 49 0.368 0.215 7.218 7.801 50 0.374 0.212 7.206 7.793 51 0.367 0.213 7.209 7.790 52 0.375 0.214 7.204 7.793 53 0.367 0.217 7.211 7.794 54 0.374 0.213 7.206 7.793 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.202 7.792 57 0.376 0.215 7.202 7.793 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.203 7.792 60 0.377 0.218 7.213 7.808 61 0.376 0.217 7.201 7.794 62 0.386 0.229 7.223 7.837 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.204 7.794 65 1.141 0.754 0.381 2.276 66 1.131 0.650 0.326 2.107 67 1.179 0.654 0.361 2.193 68 1.167 0.616 0.344 2.128 69 0.150 0.636 0.000 0.787 70 0.147 0.639 0.000 0.787 71 0.154 0.628 0.000 0.782 72 0.155 0.624 0.000 0.778 73 0.524 0.691 0.107 1.323 -------------------------------------------------- tot 29.46 21.55 462.41 513.41 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): 6564.255 User time (sec): 5259.928 System time (sec): 1304.328 Elapsed time (sec): 6568.379 Maximum memory used (kb): 214676. Average memory used (kb): N/A Minor page faults: 215433 Major page faults: 0 Voluntary context switches: 3230