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 2024.09.23 03:16:11 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 15 2.77 11 2.77 3 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 10 2.77 16 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79 24 2.80 7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.82 9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 18 2.77 38 2.77 30 2.77 20 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 17 2.77 25 2.77 44 2.77 24 2.77 29 2.77 19 2.77 5 2.79 7 2.80 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 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 18 2.77 28 2.77 22 2.77 17 2.77 27 2.77 35 2.79 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 22 2.77 37 2.77 31 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 21 2.77 20 2.77 23 2.77 15 2.80 16 2.81 8 2.82 23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 26 2.78 39 2.78 46 2.78 8 2.79 2 2.80 4 2.80 24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.76 46 2.77 22 2.77 35 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.80 25 0.495 0.496 0.079- 43 2.74 41 2.77 42 2.77 31 2.77 29 2.77 18 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 27 2.77 28 2.77 19 2.78 25 2.78 23 2.78 3 2.79 4 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.78 16 2.79 33 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 40 2.77 30 2.77 26 2.77 27 2.78 32 2.78 9 2.79 10 2.79 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 29 2.77 17 2.77 37 2.77 28 2.77 48 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.77 33 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 23 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 43 2.78 31 2.78 39 2.78 27 2.79 51 2.81 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78 43 2.79 47 2.79 55 2.81 51 2.82 35 0.079 0.329 0.158- 22 2.76 44 2.76 34 2.77 39 2.77 46 2.77 36 2.77 24 2.77 33 2.77 51 2.78 20 2.79 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.78 52 2.79 56 2.80 50 2.81 38 0.578 0.829 0.158- 37 2.77 41 2.77 21 2.77 17 2.77 40 2.77 45 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.81 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 38 2.77 21 2.77 33 2.78 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 17 2.77 48 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 60 2.78 42 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 33 2.77 44 2.78 49 2.78 41 2.78 43 2.79 60 2.79 52 2.82 43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78 34 2.79 42 2.79 49 2.79 62 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 60 2.76 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77 42 2.78 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 39 2.77 24 2.77 48 2.77 32 2.78 23 2.78 63 2.79 57 2.80 59 2.80 47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77 43 2.78 34 2.79 63 2.82 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77 37 2.78 52 2.79 54 2.80 59 2.81 49 0.411 0.412 0.234- 33 2.72 66 2.74 42 2.78 50 2.79 52 2.79 43 2.79 51 2.79 53 2.80 60 2.82 62 2.84 50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81 33 2.81 51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81 34 2.82 52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 48 2.79 37 2.79 60 2.80 42 2.82 53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80 62 2.80 51 2.81 54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.664 0.236- 64 2.75 56 2.75 51 2.76 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.81 56 0.662 0.913 0.237- 55 2.75 50 2.76 64 2.76 61 2.76 52 2.76 54 2.77 37 2.80 38 2.81 40 2.81 57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 58 2.77 51 2.77 46 2.80 35 2.81 39 2.81 58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 36 2.81 44 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.80 49 2.82 62 2.82 61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.81 45 2.83 62 0.412 0.668 0.234- 66 2.36 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80 60 2.82 49 2.84 63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.79 45 2.82 47 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.76 60 2.76 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.541 0.400 0.319- 69 0.97 66 1.54 66 0.447 0.554 0.306- 69 1.00 65 1.54 62 2.36 49 2.74 67 0.253 0.496 0.324- 70 0.98 68 1.54 68 0.106 0.624 0.322- 70 0.98 67 1.54 53 2.73 69 0.445 0.467 0.311- 65 0.97 66 1.00 70 0.155 0.522 0.324- 67 0.98 68 0.98 71 0.590 0.403 0.387- 72 0.333 0.531 0.404- 73 0.466 0.405 0.406- 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661095830 0.663250540 0.000641500 0.411272480 0.913172950 0.000399780 0.411341170 0.663297820 0.000590520 0.161058660 0.913336690 0.000596420 0.911240930 0.413069820 0.000737140 0.911553680 0.162934590 0.000962850 0.661423190 0.413058350 0.000679720 0.161475330 0.163320120 0.000866490 0.911050950 0.913177190 0.000696460 0.910863650 0.663209840 0.000502530 0.661195680 0.912998840 0.000614090 0.161008210 0.663275410 0.000385630 0.661421680 0.162691900 0.000818620 0.411462960 0.412864190 0.000512540 0.411236470 0.162992970 0.000977100 0.161303970 0.412856800 0.000795900 0.744730260 0.746119090 0.079720940 0.745170970 0.496003360 0.079635640 0.494987570 0.746389340 0.079576760 0.994897250 0.496082310 0.079609020 0.495044730 0.996012340 0.079824030 0.245617250 0.246692960 0.080441120 0.244978930 0.996840420 0.079493200 0.995773860 0.246335080 0.079992380 0.495291330 0.495781510 0.079317030 0.244673960 0.746327660 0.079129240 0.245161710 0.495885060 0.079314490 0.994602880 0.746048220 0.079350740 0.745113870 0.245888670 0.079694510 0.744545080 0.996196470 0.079911170 0.494808480 0.246222330 0.079922900 0.994753170 0.996467050 0.079847300 0.328870240 0.329859050 0.158158300 0.077961680 0.579259420 0.156661300 0.079030060 0.329302970 0.158045420 0.828365950 0.578724990 0.157365840 0.578038060 0.079184700 0.157869860 0.578288300 0.829335520 0.157634730 0.328307810 0.079670000 0.157823170 0.828016270 0.830059990 0.157306390 0.579375250 0.579052160 0.156903040 0.579810170 0.328366880 0.156910060 0.328687230 0.580224210 0.156055020 0.830423000 0.327764550 0.157200100 0.326928190 0.831884470 0.156568230 0.078500230 0.079994930 0.157817610 0.077474260 0.831053480 0.156800470 0.828593720 0.079402330 0.157753510 0.411035800 0.412492240 0.234471280 0.411720410 0.161026770 0.237284600 0.158348300 0.414097930 0.236769960 0.662416150 0.161503720 0.236655160 0.160314640 0.666082650 0.233828240 0.911245510 0.913026080 0.236994860 0.909628770 0.664068940 0.235636070 0.661557070 0.912584990 0.237067520 0.161599230 0.162294850 0.237344490 0.911548440 0.412448980 0.236987900 0.912237910 0.162030110 0.237183220 0.665401920 0.412118840 0.234943970 0.411606760 0.913798120 0.236954950 0.412318050 0.667630450 0.234032800 0.161425500 0.913894750 0.236795600 0.662149030 0.662989500 0.236942840 0.541204740 0.399881150 0.318637380 0.446654570 0.554338180 0.305508600 0.253301550 0.495748400 0.324200220 0.105753010 0.624491100 0.322243510 0.444736110 0.466694470 0.311442220 0.154657040 0.522439500 0.323686900 0.589564450 0.402503420 0.386992570 0.332841020 0.531276160 0.404388330 0.466071640 0.404918610 0.406357410 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 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66109583 0.66325054 0.00064150 0.41127248 0.91317295 0.00039978 0.41134117 0.66329782 0.00059052 0.16105866 0.91333669 0.00059642 0.91124093 0.41306982 0.00073714 0.91155368 0.16293459 0.00096285 0.66142319 0.41305835 0.00067972 0.16147533 0.16332012 0.00086649 0.91105095 0.91317719 0.00069646 0.91086365 0.66320984 0.00050253 0.66119568 0.91299884 0.00061409 0.16100821 0.66327541 0.00038563 0.66142168 0.16269190 0.00081862 0.41146296 0.41286419 0.00051254 0.41123647 0.16299297 0.00097710 0.16130397 0.41285680 0.00079590 0.74473026 0.74611909 0.07972094 0.74517097 0.49600336 0.07963564 0.49498757 0.74638934 0.07957676 0.99489725 0.49608231 0.07960902 0.49504473 0.99601234 0.07982403 0.24561725 0.24669296 0.08044112 0.24497893 0.99684042 0.07949320 0.99577386 0.24633508 0.07999238 0.49529133 0.49578151 0.07931703 0.24467396 0.74632766 0.07912924 0.24516171 0.49588506 0.07931449 0.99460288 0.74604822 0.07935074 0.74511387 0.24588867 0.07969451 0.74454508 0.99619647 0.07991117 0.49480848 0.24622233 0.07992290 0.99475317 0.99646705 0.07984730 0.32887024 0.32985905 0.15815830 0.07796168 0.57925942 0.15666130 0.07903006 0.32930297 0.15804542 0.82836595 0.57872499 0.15736584 0.57803806 0.07918470 0.15786986 0.57828830 0.82933552 0.15763473 0.32830781 0.07967000 0.15782317 0.82801627 0.83005999 0.15730639 0.57937525 0.57905216 0.15690304 0.57981017 0.32836688 0.15691006 0.32868723 0.58022421 0.15605502 0.83042300 0.32776455 0.15720010 0.32692819 0.83188447 0.15656823 0.07850023 0.07999493 0.15781761 0.07747426 0.83105348 0.15680047 0.82859372 0.07940233 0.15775351 0.41103580 0.41249224 0.23447128 0.41172041 0.16102677 0.23728460 0.15834830 0.41409793 0.23676996 0.66241615 0.16150372 0.23665516 0.16031464 0.66608265 0.23382824 0.91124551 0.91302608 0.23699486 0.90962877 0.66406894 0.23563607 0.66155707 0.91258499 0.23706752 0.16159923 0.16229485 0.23734449 0.91154844 0.41244898 0.23698790 0.91223791 0.16203011 0.23718322 0.66540192 0.41211884 0.23494397 0.41160676 0.91379812 0.23695495 0.41231805 0.66763045 0.23403280 0.16142550 0.91389475 0.23679560 0.66214903 0.66298950 0.23694284 0.54120474 0.39988115 0.31863738 0.44665457 0.55433818 0.30550860 0.25330155 0.49574840 0.32420022 0.10575301 0.62449110 0.32224351 0.44473611 0.46669447 0.31144222 0.15465704 0.52243950 0.32368690 0.58956445 0.40250342 0.38699257 0.33284102 0.53127616 0.40438833 0.46607164 0.40491861 0.40635741 position of ions in cartesian coordinates (Angst): 11.00619868 6.36822431 0.01863712 9.62186459 8.76786347 0.01161457 8.23745601 6.36867827 0.01715603 6.84867686 8.76943562 0.01732744 12.39266804 3.96610498 0.02141569 11.00952348 1.56442242 0.02797311 9.62290034 3.96599485 0.01974751 2.69561754 1.56812410 0.02517362 15.16288165 8.76790418 0.02023384 13.77512372 6.36783353 0.01459971 12.39177276 8.76619174 0.01784080 5.46191547 6.36846310 0.01120348 8.23498985 1.56209223 0.02378289 6.85054013 3.96413061 0.01489052 5.46288060 1.56498296 0.02838711 4.07701164 3.96405966 0.02312281 12.39282279 7.16388972 2.31608555 11.01120501 4.76239439 2.31360738 9.62544886 7.16648454 2.31189677 13.78033277 4.76315244 2.31283400 11.00985505 9.56324890 2.31908056 4.09066365 2.36863147 2.33700852 8.24199114 9.57119974 2.30946915 12.40559053 2.36519528 2.32397154 8.23958479 4.76026429 2.30435099 6.84990516 7.16589231 2.29889524 5.46699692 4.76125853 2.30427720 15.16274249 7.16320926 2.30533035 9.62407382 2.36090905 2.31531769 13.77706102 9.56501683 2.32161219 6.85081280 2.36411270 2.32195298 16.55259285 9.56761481 2.31975661 5.47470817 3.16715373 4.59488001 4.07544857 5.56178050 4.55138855 2.70167266 3.16181451 4.59160057 12.39214254 5.55664915 4.57185713 6.84760612 0.76029479 4.58650013 11.00880361 7.96289532 4.57966903 4.08156223 0.76495442 4.58514367 13.78152852 7.96985134 4.57012997 9.63342138 5.55979048 4.55841168 8.24858213 3.15282660 4.55861562 6.86056575 5.57104397 4.53377465 11.02376235 3.14704331 4.56704199 8.23612937 7.98736915 4.54868464 1.31377199 0.76807425 4.58498214 5.46585222 7.97939037 4.55543177 9.62669791 0.76238437 4.58311988 6.84374237 3.96055932 6.81195610 5.45734646 1.54610442 6.89368983 4.05112257 3.97597641 6.87873830 8.23942883 1.55068387 6.87540308 5.46978773 6.39541692 6.79327424 15.16420105 8.76645329 6.88527218 13.76619511 6.37608221 6.84579606 12.39348530 8.76221815 6.88738313 2.69130767 1.55827994 6.89542978 12.39263578 3.96014396 6.88506998 11.01209553 1.55573802 6.89074450 9.66180399 3.95697411 6.82568888 9.62903632 8.77386606 6.88411270 8.27230430 6.41027817 6.79921720 6.85583755 8.77479385 6.87948320 11.01642834 6.36571792 6.88376088 8.21700335 3.83947348 9.25718427 8.02495987 5.32249830 8.87576155 5.55648494 4.75994639 9.41879818 4.63430778 5.99607413 9.36195104 7.51784163 4.48098402 9.04814752 4.61078395 5.01622196 9.40388500 8.76769901 3.86465130 11.24306737 6.63527737 5.10106747 11.74845615 7.41193515 3.88784084 11.80566267 -------------------------------------------------------------------------------------------------------- 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 4637 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8984 total energy-change (2. order) : 0.4224058E+04 (-0.2538406E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.597146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742076 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -403098.89328190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64753276 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00267609 eigenvalues EBANDS = 2467.02501695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.05789580 eV energy without entropy = 4224.06057189 energy(sigma->0) = 4224.05878783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4328356E+04 (-0.3923591E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.597146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742076 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -403098.89328190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64753276 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00191476 eigenvalues EBANDS = -1861.33534781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.29787811 eV energy without entropy = -104.29979287 energy(sigma->0) = -104.29851636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3228911E+03 (-0.3014944E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.597146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742076 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -403098.89328190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64753276 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01223985 eigenvalues EBANDS = -2184.23675955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.18896475 eV energy without entropy = -427.20120460 energy(sigma->0) = -427.19304470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8495148E+01 (-0.8397742E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.597146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005150 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742076 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -403098.89328190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64753276 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01346253 eigenvalues EBANDS = -2192.73312979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.68411231 eV energy without entropy = -435.69757485 energy(sigma->0) = -435.68859983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2890390E+00 (-0.2882502E+00) number of electron 674.0000009 magnetization 69.8755002 augmentation part 188.3506743 magnetization 53.6002020 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.597146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99498E+01 rms(broyden)= 0.99494E+01 rms(prec ) = 0.10025E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742076 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -403098.89328190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64753276 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01354027 eigenvalues EBANDS = -2193.02224655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.97315133 eV energy without entropy = -435.98669160 energy(sigma->0) = -435.97766476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4732340E+02 (-0.1113136E+02) number of electron 674.0000009 magnetization 67.1442679 augmentation part 199.3055171 magnetization 50.3194988 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.805523 electrons x Angstroem Tr[quadrupol] -14383.162466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018982 eV added-field ion interaction 9.160756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72707E+01 rms(broyden)= 0.72701E+01 rms(prec ) = 0.77837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9045 0.9045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.79404418 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402257.05963044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04327709 PAW double counting = 52073.73829911 -50365.71846668 entropy T*S EENTRO = 0.01437220 eigenvalues EBANDS = -2911.23360943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64975435 eV energy without entropy = -388.66412655 energy(sigma->0) = -388.65454509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.4030267E+03 (-0.4285586E+02) number of electron 674.0000008 magnetization 65.6129946 augmentation part 181.7469038 magnetization 46.7655304 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.315597 electrons x Angstroem Tr[quadrupol] -14390.690325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.166882 eV added-field ion interaction -316.786513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14788E+02 rms(broyden)= 0.14788E+02 rms(prec ) = 0.19906E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6070 1.0636 0.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1035.69887624 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -403060.28843218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.94524817 PAW double counting = 56008.60760144 -54333.71663500 entropy T*S EENTRO = -0.01785744 eigenvalues EBANDS = -2142.67724516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.67648431 eV energy without entropy = -791.65862687 energy(sigma->0) = -791.67053183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10050 total energy-change (2. order) : 0.2930491E+03 (-0.1149160E+02) number of electron 674.0000009 magnetization 62.8012398 augmentation part 195.9517540 magnetization 50.6406213 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.490367 electrons x Angstroem Tr[quadrupol] -14398.524821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.181436 eV added-field ion interaction 110.054702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91380E+01 rms(broyden)= 0.91377E+01 rms(prec ) = 0.10298E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6279 1.3974 0.3256 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1463.52553655 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402789.24776025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.89906214 PAW double counting = 57961.91520273 -56311.55377902 entropy T*S EENTRO = -0.01739247 eigenvalues EBANDS = -2523.92026113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.62743184 eV energy without entropy = -498.61003937 energy(sigma->0) = -498.62163435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.8087967E+02 (-0.6598318E+01) number of electron 674.0000009 magnetization 60.3656996 augmentation part 200.6873607 magnetization 48.9206724 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.189999 electrons x Angstroem Tr[quadrupol] -14375.455055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001056 eV added-field ion interaction -6.695821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56855E+01 rms(broyden)= 0.56853E+01 rms(prec ) = 0.75101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 1.6809 0.6436 0.3820 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95539338 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402160.97159360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61783112 PAW double counting = 60717.12494005 -59096.49293561 entropy T*S EENTRO = -0.01645590 eigenvalues EBANDS = -2929.73690067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74776161 eV energy without entropy = -417.73130571 energy(sigma->0) = -417.74227631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10325 total energy-change (2. order) : 0.1896117E+02 (-0.4168666E+01) number of electron 674.0000009 magnetization 58.6003420 augmentation part 199.7488628 magnetization 44.2091035 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.536656 electrons x Angstroem Tr[quadrupol] -14403.645413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.188244 eV added-field ion interaction -89.395128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44477E+01 rms(broyden)= 0.44472E+01 rms(prec ) = 0.64875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.8090 0.5923 0.5923 0.3513 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1264.06889872 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402862.13005811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.95037208 PAW double counting = 61159.59579166 -59531.43079122 entropy T*S EENTRO = -0.01309261 eigenvalues EBANDS = -2135.59966911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.78658896 eV energy without entropy = -398.77349635 energy(sigma->0) = -398.78222476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) : 0.9164000E+01 (-0.2539097E+01) number of electron 674.0000009 magnetization 56.8665926 augmentation part 199.2705442 magnetization 40.6118652 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.923764 electrons x Angstroem Tr[quadrupol] -14417.632127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024964 eV added-field ion interaction -43.579296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45799E+01 rms(broyden)= 0.45797E+01 rms(prec ) = 0.57430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 2.1055 0.7136 0.4393 0.4393 0.1270 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.04801041 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -403123.45256100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.36726648 PAW double counting = 61592.83596482 -59965.80213183 entropy T*S EENTRO = -0.01200839 eigenvalues EBANDS = -1913.37908914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.62258903 eV energy without entropy = -389.61058064 energy(sigma->0) = -389.61858623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.1459945E+02 (-0.7938652E+00) number of electron 674.0000009 magnetization 55.8475809 augmentation part 200.3550681 magnetization 39.4951433 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.203303 electrons x Angstroem Tr[quadrupol] -14410.337797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001209 eV added-field ion interaction -9.590985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30557E+01 rms(broyden)= 0.30550E+01 rms(prec ) = 0.39066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0838 0.5794 0.5794 0.4137 0.4137 0.1261 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.06007636 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402935.24849009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.49508059 PAW double counting = 62313.52759100 -60695.59871136 entropy T*S EENTRO = 0.00154652 eigenvalues EBANDS = -2111.03218886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.02313622 eV energy without entropy = -375.02468274 energy(sigma->0) = -375.02365173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.5308097E+00 (-0.3546421E+00) number of electron 674.0000010 magnetization 55.2158906 augmentation part 200.8068000 magnetization 39.5034319 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.081644 electrons x Angstroem Tr[quadrupol] -14404.745347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction 3.120823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24406E+01 rms(broyden)= 0.24406E+01 rms(prec ) = 0.31044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5965 2.0850 0.4794 0.4794 0.5048 0.5048 0.3714 0.1264 0.2205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77289875 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402799.54893606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34966354 PAW double counting = 62239.09585050 -60621.47225282 entropy T*S EENTRO = -0.00245514 eigenvalues EBANDS = -2256.45905491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49232653 eV energy without entropy = -374.48987139 energy(sigma->0) = -374.49150815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) : 0.1703315E+01 (-0.1317853E+00) number of electron 674.0000009 magnetization 53.8998324 augmentation part 200.9329129 magnetization 38.0197772 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.148231 electrons x Angstroem Tr[quadrupol] -14401.691496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000643 eV added-field ion interaction 6.550637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16111E+01 rms(broyden)= 0.16110E+01 rms(prec ) = 0.19515E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6095 2.1057 0.6742 0.6742 0.5239 0.4715 0.4715 0.1263 0.2425 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.20226492 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402734.93350883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.08168223 PAW double counting = 62222.29027816 -60604.60475918 entropy T*S EENTRO = -0.01327373 eigenvalues EBANDS = -2321.58365463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.78901142 eV energy without entropy = -372.77573770 energy(sigma->0) = -372.78458685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.3053233E+01 (-0.1346873E+00) number of electron 674.0000009 magnetization 52.1628176 augmentation part 201.0476363 magnetization 36.6171395 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.283695 electrons x Angstroem Tr[quadrupol] -14396.110545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002355 eV added-field ion interaction 9.151342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11689E+01 rms(broyden)= 0.11688E+01 rms(prec ) = 0.12104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6222 2.1005 0.8771 0.8771 0.5401 0.5401 0.1263 0.3527 0.3527 0.2525 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80125852 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402628.57409442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.86474729 PAW double counting = 62259.06943791 -60641.70421385 entropy T*S EENTRO = -0.01038919 eigenvalues EBANDS = -2430.06094985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84224396 eV energy without entropy = -375.83185477 energy(sigma->0) = -375.83878089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) :-0.4870832E+01 (-0.1019464E+00) number of electron 674.0000009 magnetization 49.1312532 augmentation part 201.0977808 magnetization 33.5914583 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.440330 electrons x Angstroem Tr[quadrupol] -14393.263109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005672 eV added-field ion interaction 27.341804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11779E+01 rms(broyden)= 0.11779E+01 rms(prec ) = 0.13659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 2.0074 1.1236 1.1236 0.6358 0.6358 0.3991 0.3991 0.1263 0.3133 0.2567 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.98840312 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402564.03770142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.69448303 PAW double counting = 62246.32602419 -60628.20347941 entropy T*S EENTRO = -0.00728797 eigenvalues EBANDS = -2515.24547724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.71307608 eV energy without entropy = -380.70578811 energy(sigma->0) = -380.71064676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11493 total energy-change (2. order) :-0.6628831E+01 (-0.2223875E+00) number of electron 674.0000009 magnetization 46.5833471 augmentation part 200.7497649 magnetization 32.0011323 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.613584 electrons x Angstroem Tr[quadrupol] -14392.718765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011014 eV added-field ion interaction 43.591875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10645E+01 rms(broyden)= 0.10645E+01 rms(prec ) = 0.11737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 1.7487 1.7487 0.9679 0.6722 0.6722 0.6128 0.3793 0.3793 0.1263 0.2617 0.2333 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.23313215 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402558.67804923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.86756609 PAW double counting = 62158.33361482 -60537.45565969 entropy T*S EENTRO = 0.00005573 eigenvalues EBANDS = -2542.41452692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.34190743 eV energy without entropy = -387.34196316 energy(sigma->0) = -387.34192600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10861 total energy-change (2. order) :-0.3586194E+01 (-0.1155813E+00) number of electron 674.0000009 magnetization 44.7441343 augmentation part 200.5576129 magnetization 30.5485475 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.748103 electrons x Angstroem Tr[quadrupol] -14392.424682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016373 eV added-field ion interaction 53.148754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70837E+00 rms(broyden)= 0.70834E+00 rms(prec ) = 0.74215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6727 1.9362 1.9362 0.8152 0.8152 0.6594 0.6594 0.3975 0.3975 0.1263 0.3284 0.2435 0.2435 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.78465225 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402560.06630661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.53285210 PAW double counting = 62124.05690660 -60501.85370025 entropy T*S EENTRO = -0.00811563 eigenvalues EBANDS = -2553.14634969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.92810161 eV energy without entropy = -390.91998598 energy(sigma->0) = -390.92539640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.2913260E+01 (-0.4178387E-01) number of electron 674.0000009 magnetization 42.4494905 augmentation part 200.5384740 magnetization 28.7656630 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.778954 electrons x Angstroem Tr[quadrupol] -14391.653422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017751 eV added-field ion interaction 55.340533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70436E+00 rms(broyden)= 0.70436E+00 rms(prec ) = 0.78435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 2.0698 2.0698 0.7012 0.7012 0.7885 0.7885 0.5218 0.4376 0.4376 0.1263 0.3022 0.2546 0.2249 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.97505308 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402547.20626117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.35732946 PAW double counting = 62136.54585129 -60514.46491620 entropy T*S EENTRO = -0.01113374 eigenvalues EBANDS = -2568.80924434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.84136199 eV energy without entropy = -393.83022826 energy(sigma->0) = -393.83765075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.2888842E+01 (-0.6439042E-01) number of electron 674.0000009 magnetization 38.8584740 augmentation part 200.5152944 magnetization 25.9960432 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.769746 electrons x Angstroem Tr[quadrupol] -14391.166795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017334 eV added-field ion interaction 52.389716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77689E+00 rms(broyden)= 0.77688E+00 rms(prec ) = 0.91272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 2.2828 2.2828 1.0292 1.0292 0.6620 0.6620 0.6866 0.4045 0.4045 0.1263 0.3489 0.2649 0.1866 0.2410 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.02465341 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402543.38974084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.36732415 PAW double counting = 62130.54149547 -60508.53905553 entropy T*S EENTRO = -0.01262815 eigenvalues EBANDS = -2570.49421218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.73020404 eV energy without entropy = -396.71757589 energy(sigma->0) = -396.72599466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12095 total energy-change (2. order) :-0.3302547E+01 (-0.1212705E+00) number of electron 674.0000009 magnetization 35.0307216 augmentation part 200.4520610 magnetization 23.4261415 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.713574 electrons x Angstroem Tr[quadrupol] -14391.460567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014896 eV added-field ion interaction 44.308525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75128E+00 rms(broyden)= 0.75127E+00 rms(prec ) = 0.89540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.5265 2.5265 1.1919 1.1919 0.6444 0.6444 0.6562 0.5174 0.3989 0.3989 0.1263 0.3155 0.2426 0.2419 0.1866 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.94589991 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402559.14864327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.07321286 PAW double counting = 62083.65575093 -60461.35168082 entropy T*S EENTRO = -0.01640959 eigenvalues EBANDS = -2547.96284085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.03275121 eV energy without entropy = -400.01634162 energy(sigma->0) = -400.02728134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12246 total energy-change (2. order) :-0.3038153E+01 (-0.1210422E+00) number of electron 674.0000009 magnetization 28.8752741 augmentation part 200.2997020 magnetization 18.6604472 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.589193 electrons x Angstroem Tr[quadrupol] -14392.489835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010156 eV added-field ion interaction 26.037698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60510E+00 rms(broyden)= 0.60509E+00 rms(prec ) = 0.70964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8495 4.1655 2.3491 1.3522 1.3522 0.6550 0.6550 0.7141 0.7141 0.4067 0.4067 0.3830 0.1263 0.2930 0.2534 0.2302 0.1869 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.67981347 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402595.36893180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.80781158 PAW double counting = 62005.79828606 -60382.86570514 entropy T*S EENTRO = -0.01614913 eigenvalues EBANDS = -2494.87798912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.07090445 eV energy without entropy = -403.05475532 energy(sigma->0) = -403.06552140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13157 total energy-change (2. order) :-0.4550918E+01 (-0.2252523E+00) number of electron 674.0000009 magnetization 25.4131222 augmentation part 200.0601910 magnetization 17.6233370 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.275058 electrons x Angstroem Tr[quadrupol] -14395.505593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002213 eV added-field ion interaction 12.155426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64560E+00 rms(broyden)= 0.64558E+00 rms(prec ) = 0.76456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8705 4.9490 2.3893 1.4020 1.4020 0.6621 0.6621 0.7036 0.7036 0.4054 0.4054 0.4435 0.1263 0.2971 0.2663 0.2323 0.2323 0.1866 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.80548335 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402659.30401012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.34549211 PAW double counting = 61882.44421710 -60258.82032999 entropy T*S EENTRO = -0.02285592 eigenvalues EBANDS = -2418.84177881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62182266 eV energy without entropy = -407.59896674 energy(sigma->0) = -407.61420402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11916 total energy-change (2. order) :-0.2009472E+01 (-0.6831028E-01) number of electron 674.0000009 magnetization 24.4175478 augmentation part 199.9416839 magnetization 18.1778246 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.047795 electrons x Angstroem Tr[quadrupol] -14397.636753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 1.826947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62639E+00 rms(broyden)= 0.62638E+00 rms(prec ) = 0.75011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8293 4.9799 2.3991 1.4065 1.4065 0.6629 0.6629 0.6984 0.6984 0.4051 0.4051 0.4464 0.1263 0.2949 0.2674 0.2305 0.2305 0.1866 0.2004 0.0493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47915076 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402700.57453797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71632593 PAW double counting = 61804.46494698 -60180.53051934 entropy T*S EENTRO = -0.02169306 eigenvalues EBANDS = -2367.93692710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63129418 eV energy without entropy = -409.60960112 energy(sigma->0) = -409.62406316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.4063467E+00 (-0.8184569E-02) number of electron 674.0000009 magnetization 24.1302342 augmentation part 199.9161545 magnetization 18.3429950 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.014907 electrons x Angstroem Tr[quadrupol] -14398.487703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.192475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57795E+00 rms(broyden)= 0.57794E+00 rms(prec ) = 0.67778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8007 4.9705 2.3948 1.4035 1.4035 0.6629 0.6629 0.7001 0.7001 0.4550 0.4052 0.4052 0.1263 0.2947 0.2720 0.2326 0.2326 0.1865 0.2013 0.1626 0.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84473946 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402714.60894789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35934344 PAW double counting = 61779.13337866 -60155.12540143 entropy T*S EENTRO = -0.02245323 eigenvalues EBANDS = -2353.39025956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03764092 eV energy without entropy = -410.01518769 energy(sigma->0) = -410.03015651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) :-0.2576877E+00 (-0.2044869E-02) number of electron 674.0000009 magnetization 23.2440887 augmentation part 199.9118466 magnetization 17.6028147 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.024032 electrons x Angstroem Tr[quadrupol] -14398.737483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 2.424386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56257E+00 rms(broyden)= 0.56257E+00 rms(prec ) = 0.65122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7627 4.9708 2.3948 1.4036 1.4036 0.6629 0.6629 0.7002 0.7002 0.4547 0.4052 0.4052 0.1263 0.2947 0.2720 0.2327 0.2327 0.1865 0.2012 0.1435 0.1462 0.0158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.07664048 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402718.16448166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.10378784 PAW double counting = 61772.80771054 -60148.79816144 entropy T*S EENTRO = -0.02272204 eigenvalues EBANDS = -2351.07006198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29532864 eV energy without entropy = -410.27260659 energy(sigma->0) = -410.28775462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.4847757E+00 (-0.3002879E-02) number of electron 674.0000009 magnetization 23.7161569 augmentation part 199.9042335 magnetization 18.5364380 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.083734 electrons x Angstroem Tr[quadrupol] -14398.937891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -5.699030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64970E+00 rms(broyden)= 0.64969E+00 rms(prec ) = 0.78903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8173 4.8357 2.3563 1.4645 1.3786 1.3786 0.6650 0.6650 0.7135 0.7135 0.4499 0.4499 0.3995 0.3995 0.3981 0.1263 0.3046 0.2587 0.2357 0.2357 0.1867 0.1987 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.95303597 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402724.02600109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73222101 PAW double counting = 61757.40110802 -60133.43786939 entropy T*S EENTRO = -0.01737052 eigenvalues EBANDS = -2337.15718798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78010436 eV energy without entropy = -410.76273384 energy(sigma->0) = -410.77431418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) : 0.5619739E+00 (-0.5785946E-03) number of electron 674.0000009 magnetization 24.8008355 augmentation part 199.9103728 magnetization 19.3845216 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.078985 electrons x Angstroem Tr[quadrupol] -14398.833051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction -3.961843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65950E+00 rms(broyden)= 0.65950E+00 rms(prec ) = 0.80681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 4.8475 2.5617 2.3700 1.3717 1.3717 0.6768 0.6768 0.6750 0.6750 0.5993 0.5993 0.4032 0.4032 0.4406 0.1263 0.2878 0.2878 0.2452 0.2452 0.2269 0.1868 0.1975 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69024535 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402720.32798648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29866409 PAW double counting = 61766.69736484 -60142.75186554 entropy T*S EENTRO = -0.01801317 eigenvalues EBANDS = -2342.57849920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21813048 eV energy without entropy = -410.20011731 energy(sigma->0) = -410.21212609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) : 0.4985054E+00 (-0.2106206E-02) number of electron 674.0000009 magnetization 26.6348004 augmentation part 199.9233159 magnetization 20.6186994 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.005132 electrons x Angstroem Tr[quadrupol] -14398.349111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.441173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60513E+00 rms(broyden)= 0.60513E+00 rms(prec ) = 0.72206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 5.1498 4.3356 2.4111 1.3874 1.3874 0.8644 0.8644 0.6544 0.6544 0.6463 0.6463 0.5539 0.4022 0.4022 0.1263 0.3080 0.3080 0.3002 0.2473 0.2425 0.2297 0.1868 0.1979 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09344348 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402715.30823102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73496567 PAW double counting = 61775.70958104 -60151.75764141 entropy T*S EENTRO = -0.02147596 eigenvalues EBANDS = -2351.94222653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71962511 eV energy without entropy = -409.69814915 energy(sigma->0) = -409.71246646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13563 total energy-change (2. order) : 0.1592533E+00 (-0.5121308E-02) number of electron 674.0000009 magnetization 31.5902742 augmentation part 199.9324235 magnetization 24.4946083 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.073237 electrons x Angstroem Tr[quadrupol] -14398.173314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 7.606768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57468E+00 rms(broyden)= 0.57468E+00 rms(prec ) = 0.66408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1316 8.2999 5.8677 2.4262 1.4383 1.4383 1.0869 1.0869 0.6599 0.6599 0.6878 0.6878 0.5481 0.4034 0.4034 0.3963 0.1263 0.3072 0.3072 0.2470 0.2470 0.2296 0.1982 0.1868 0.1819 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25888203 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402711.97808165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95041256 PAW double counting = 61773.52166956 -60149.53962837 entropy T*S EENTRO = -0.02257198 eigenvalues EBANDS = -2362.52301353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56037176 eV energy without entropy = -409.53779979 energy(sigma->0) = -409.55284777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15989 total energy-change (2. order) : 0.7157036E+00 (-0.2165436E-01) number of electron 674.0000009 magnetization 31.9907759 augmentation part 199.9419401 magnetization 22.7654618 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.159389 electrons x Angstroem Tr[quadrupol] -14397.137884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000743 eV added-field ion interaction 17.981517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62122E+00 rms(broyden)= 0.62121E+00 rms(prec ) = 0.69555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 8.0774 5.9014 2.4233 1.4374 1.4374 1.0841 1.0841 0.6599 0.6599 0.6858 0.6858 0.5527 0.4034 0.4034 0.3961 0.3069 0.3069 0.1263 0.2470 0.2470 0.2295 0.1982 0.1868 0.1819 0.1668 0.0271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.63304487 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402702.26871164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.08812081 PAW double counting = 61795.56916548 -60171.79328836 entropy T*S EENTRO = -0.00801477 eigenvalues EBANDS = -2382.83694416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.84466814 eV energy without entropy = -408.83665338 energy(sigma->0) = -408.84199655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.1330159E+00 (-0.2874226E-03) number of electron 674.0000009 magnetization 18.7463126 augmentation part 199.9404568 magnetization 9.4083283 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.176974 electrons x Angstroem Tr[quadrupol] -14397.098076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction 20.493393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62600E+00 rms(broyden)= 0.62600E+00 rms(prec ) = 0.69728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 8.6535 2.3973 2.3973 2.2427 1.5173 1.5173 1.0452 1.0452 0.6591 0.6591 0.6447 0.6447 0.6669 0.4028 0.4028 0.4453 0.1263 0.3115 0.3115 0.2640 0.2446 0.2446 0.2286 0.1980 0.1868 0.1668 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.14474717 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402700.49108197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97772125 PAW double counting = 61799.64424929 -60175.86584452 entropy T*S EENTRO = -0.00872966 eigenvalues EBANDS = -2387.15070520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.97768402 eV energy without entropy = -408.96895436 energy(sigma->0) = -408.97477413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17834 total energy-change (2. order) :-0.3828224E+01 (-0.1349230E+00) number of electron 674.0000009 magnetization 18.4579553 augmentation part 199.1016857 magnetization 14.7523492 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.386805 electrons x Angstroem Tr[quadrupol] -14402.886075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004377 eV added-field ion interaction -24.018231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10704E+01 rms(broyden)= 0.10687E+01 rms(prec ) = 0.12479E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 8.6587 2.5812 2.5812 2.2994 1.4847 1.4847 1.0567 1.0567 0.6589 0.6589 0.6814 0.6362 0.6362 0.4031 0.4031 0.4397 0.1263 0.3108 0.3108 0.2670 0.2442 0.2442 0.2285 0.1980 0.1868 0.1669 0.1762 0.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.62966322 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402797.61290475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77999702 PAW double counting = 61682.39400561 -60058.76697511 entropy T*S EENTRO = -0.01218124 eigenvalues EBANDS = -2245.98947216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80590780 eV energy without entropy = -412.79372655 energy(sigma->0) = -412.80184738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15117 total energy-change (2. order) : 0.1489359E+01 (-0.7592303E-02) number of electron 674.0000009 magnetization 9.7604346 augmentation part 199.8505849 magnetization 5.8701349 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.210482 electrons x Angstroem Tr[quadrupol] -14401.784395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001296 eV added-field ion interaction -18.093627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59961E+00 rms(broyden)= 0.59804E+00 rms(prec ) = 0.61047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 10.5630 3.1765 3.1765 2.2612 1.5429 1.5429 1.0520 1.0520 0.6593 0.6593 0.6464 0.6464 0.6012 0.4035 0.4035 0.4346 0.3178 0.3178 0.1263 0.2658 0.2658 0.2374 0.2374 0.2260 0.1983 0.1868 0.1668 0.1776 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.55734752 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402767.40468792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52158719 PAW double counting = 61639.69942689 -60015.80386740 entropy T*S EENTRO = -0.02185855 eigenvalues EBANDS = -2281.63645586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31654850 eV energy without entropy = -411.29468995 energy(sigma->0) = -411.30926232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17203 total energy-change (2. order) :-0.3131833E+01 (-0.3949228E-01) number of electron 674.0000009 magnetization 9.5565536 augmentation part 199.4869279 magnetization 7.5265538 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.404964 electrons x Angstroem Tr[quadrupol] -14405.944406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004798 eV added-field ion interaction -21.521001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69134E+00 rms(broyden)= 0.69066E+00 rms(prec ) = 0.76998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 11.0766 3.1874 3.1874 2.2598 1.5478 1.5478 1.0740 1.0740 0.6594 0.6594 0.6522 0.6522 0.5098 0.5098 0.4032 0.4032 0.1695 0.3919 0.1263 0.3264 0.2830 0.2830 0.2433 0.2433 0.2282 0.1980 0.1868 0.1749 0.1669 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.12647200 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402815.70151430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75346295 PAW double counting = 61600.72562980 -59976.79305608 entropy T*S EENTRO = 0.01310771 eigenvalues EBANDS = -2230.34444312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44838141 eV energy without entropy = -414.46148912 energy(sigma->0) = -414.45275065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12180 total energy-change (2. order) :-0.8984336E-01 (-0.1154813E-02) number of electron 674.0000009 magnetization 9.5378532 augmentation part 199.4782511 magnetization 7.5243116 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.364853 electrons x Angstroem Tr[quadrupol] -14405.637837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003894 eV added-field ion interaction -29.186593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72337E+00 rms(broyden)= 0.72335E+00 rms(prec ) = 0.81910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 11.0780 3.2405 3.2405 2.2619 1.5441 1.5441 1.0718 1.0718 0.6593 0.6593 0.6470 0.6470 0.5203 0.5203 0.4032 0.4032 0.2136 0.2136 0.3900 0.3237 0.1263 0.2830 0.2830 0.2435 0.2435 0.2282 0.1980 0.1868 0.1669 0.1752 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.46178335 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402820.16683996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69317176 PAW double counting = 61596.44966300 -59972.50667506 entropy T*S EENTRO = 0.01295690 eigenvalues EBANDS = -2218.25424438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53822477 eV energy without entropy = -414.55118167 energy(sigma->0) = -414.54254374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10861 total energy-change (2. order) : 0.1323756E+00 (-0.3450995E-03) number of electron 674.0000009 magnetization 8.3181117 augmentation part 199.4839874 magnetization 6.2950371 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.321998 electrons x Angstroem Tr[quadrupol] -14405.442077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003033 eV added-field ion interaction -29.601268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73805E+00 rms(broyden)= 0.73805E+00 rms(prec ) = 0.85116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 11.5228 3.6845 3.6845 2.2135 1.5424 1.5424 1.0828 1.0828 0.6744 0.6744 0.6590 0.6590 0.6511 0.6511 0.5383 0.5383 0.4027 0.4027 0.3936 0.3275 0.1263 0.2902 0.2791 0.2431 0.2431 0.2278 0.2066 0.1980 0.1868 0.1668 0.1760 0.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.04797004 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402818.11574196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84924531 PAW double counting = 61598.57620160 -59974.63668044 entropy T*S EENTRO = 0.01295862 eigenvalues EBANDS = -2219.91176191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40584913 eV energy without entropy = -414.41880775 energy(sigma->0) = -414.41016867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16516 total energy-change (2. order) :-0.2199825E+00 (-0.2621867E-01) number of electron 674.0000009 magnetization 4.1153101 augmentation part 199.7631082 magnetization 2.5853407 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.165558 electrons x Angstroem Tr[quadrupol] -14404.983667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000802 eV added-field ion interaction -16.207706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63910E+00 rms(broyden)= 0.63870E+00 rms(prec ) = 0.83607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1724 14.2677 3.7764 3.7764 2.1204 1.5481 1.5481 1.0724 1.0724 0.7563 0.7563 0.6596 0.6596 0.6773 0.6773 0.4744 0.4744 0.4720 0.4023 0.4023 0.1263 0.3161 0.3161 0.2666 0.2491 0.2491 0.2422 0.2422 0.2281 0.1980 0.1868 0.1668 0.1756 0.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.44376305 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402784.89302468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56144225 PAW double counting = 61640.03403619 -60016.58911860 entropy T*S EENTRO = 0.00727159 eigenvalues EBANDS = -2265.96216105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62583163 eV energy without entropy = -414.63310321 energy(sigma->0) = -414.62825549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16621 total energy-change (2. order) : 0.2888902E-01 (-0.1415923E-01) number of electron 674.0000009 magnetization 1.7444417 augmentation part 200.0043759 magnetization 1.4553723 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.164669 electrons x Angstroem Tr[quadrupol] -14405.592010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction -16.611944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73023E+00 rms(broyden)= 0.72982E+00 rms(prec ) = 0.95903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 15.6681 3.6359 3.6359 2.1297 1.5535 1.5535 1.0254 1.0254 0.6457 0.6457 0.6619 0.6619 0.6793 0.6793 0.5159 0.4096 0.4096 0.4595 0.4595 0.4049 0.4049 0.3070 0.3070 0.1263 0.2719 0.2436 0.2436 0.2284 0.1980 0.1868 0.1668 0.1772 0.1772 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.03953337 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402772.84355008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52120401 PAW double counting = 61654.88012503 -60031.89660942 entropy T*S EENTRO = 0.00283518 eigenvalues EBANDS = -2277.07244033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59694261 eV energy without entropy = -414.59977779 energy(sigma->0) = -414.59788767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15028 total energy-change (2. order) : 0.1249172E+00 (-0.6448518E-02) number of electron 674.0000009 magnetization 1.0191428 augmentation part 199.9880191 magnetization 1.2899662 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.350266 electrons x Angstroem Tr[quadrupol] -14407.319075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003589 eV added-field ion interaction -20.704331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67513E+00 rms(broyden)= 0.67511E+00 rms(prec ) = 0.89221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1730 16.1854 3.5289 3.5289 2.0629 1.5846 1.5846 0.9280 0.9280 0.6278 0.6278 0.7559 0.7559 0.6492 0.6492 0.6419 0.6419 0.5723 0.5723 0.4029 0.4029 0.4192 0.3217 0.3003 0.1263 0.2737 0.2418 0.2418 0.2340 0.2303 0.1980 0.1868 0.1668 0.1749 0.1774 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.94435082 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402794.13395079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69170751 PAW double counting = 61636.81714813 -60013.74662966 entropy T*S EENTRO = 0.00677110 eigenvalues EBANDS = -2251.82338214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47202541 eV energy without entropy = -414.47879651 energy(sigma->0) = -414.47428245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13587 total energy-change (2. order) :-0.1246245E+00 (-0.3716837E-02) number of electron 674.0000009 magnetization 1.3396301 augmentation part 199.9619306 magnetization 1.7260324 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.402067 electrons x Angstroem Tr[quadrupol] -14407.523759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004729 eV added-field ion interaction -29.764366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64017E+00 rms(broyden)= 0.64017E+00 rms(prec ) = 0.86441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 16.5468 3.3646 3.3646 1.8810 1.6964 1.6964 1.0646 1.0646 0.7525 0.7525 0.9098 0.9098 0.6580 0.6580 0.6096 0.6096 0.5938 0.5938 0.4022 0.4022 0.4410 0.1263 0.3167 0.3167 0.2787 0.2787 0.2649 0.2439 0.2439 0.2286 0.1980 0.1868 0.1668 0.1757 0.1722 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.88317527 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402806.04702033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61034606 PAW double counting = 61648.93931092 -60026.00859348 entropy T*S EENTRO = 0.00803413 eigenvalues EBANDS = -2230.75386208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59664989 eV energy without entropy = -414.60468401 energy(sigma->0) = -414.59932793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15422 total energy-change (2. order) :-0.8554823E-01 (-0.8016631E-02) number of electron 674.0000009 magnetization 1.7261902 augmentation part 199.8865245 magnetization 1.8407467 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.503716 electrons x Angstroem Tr[quadrupol] -14407.514096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007423 eV added-field ion interaction -41.797904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48358E+00 rms(broyden)= 0.48349E+00 rms(prec ) = 0.64794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 17.7301 3.3945 3.3945 1.9956 1.9956 1.5821 1.2556 1.2556 0.9616 0.9616 0.7398 0.7398 0.6593 0.6593 0.6273 0.6273 0.5778 0.5488 0.5488 0.4012 0.4012 0.3605 0.3605 0.3050 0.3050 0.1263 0.2735 0.2436 0.2436 0.2304 0.2304 0.1980 0.1868 0.1668 0.1760 0.1723 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.84694427 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402811.90919471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32901715 PAW double counting = 61692.94213692 -60070.53450340 entropy T*S EENTRO = 0.00417110 eigenvalues EBANDS = -2212.13272907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68219811 eV energy without entropy = -414.68636921 energy(sigma->0) = -414.68358848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16077 total energy-change (2. order) :-0.4798848E+00 (-0.7681475E-02) number of electron 674.0000009 magnetization 0.4631591 augmentation part 200.0409743 magnetization 0.7455969 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.589521 electrons x Angstroem Tr[quadrupol] -14407.113372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010167 eV added-field ion interaction -50.676806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34180E+00 rms(broyden)= 0.34164E+00 rms(prec ) = 0.45502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 19.6984 3.3442 3.3442 2.1340 2.1340 1.4474 1.3439 1.3439 0.9739 0.9739 0.7350 0.7350 0.6610 0.6610 0.6817 0.6817 0.5715 0.5715 0.5369 0.5369 0.4020 0.4020 0.3893 0.3444 0.1263 0.3005 0.2786 0.2786 0.2446 0.2446 0.2298 0.2298 0.1980 0.1868 0.1668 0.1760 0.1724 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.96529787 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402797.04125759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54382771 PAW double counting = 61729.22893383 -60107.47339048 entropy T*S EENTRO = 0.00586157 eigenvalues EBANDS = -2217.16331545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16208291 eV energy without entropy = -415.16794448 energy(sigma->0) = -415.16403677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14143 total energy-change (2. order) :-0.4884428E+00 (-0.2055385E-02) number of electron 674.0000009 magnetization -0.0872869 augmentation part 200.0720562 magnetization 0.4007964 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.595300 electrons x Angstroem Tr[quadrupol] -14407.193922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010367 eV added-field ion interaction -51.173642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36579E+00 rms(broyden)= 0.36578E+00 rms(prec ) = 0.49963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 20.9493 3.2951 3.2951 2.3018 2.3018 1.3999 1.3999 1.3638 1.0377 1.0377 0.7334 0.7334 0.6596 0.6596 0.7291 0.7291 0.5924 0.5924 0.5534 0.5534 0.4018 0.4018 0.3955 0.3647 0.1263 0.3071 0.2933 0.2933 0.2690 0.2439 0.2439 0.2284 0.2284 0.1980 0.1868 0.1668 0.1760 0.1724 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.46826122 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402786.52955733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99440482 PAW double counting = 61718.12427441 -60096.45938419 entropy T*S EENTRO = 0.00589069 eigenvalues EBANDS = -2227.02637497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65052572 eV energy without entropy = -415.65641642 energy(sigma->0) = -415.65248929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13341 total energy-change (2. order) : 0.1796201E-01 (-0.1343387E-02) number of electron 674.0000009 magnetization 0.0527254 augmentation part 200.1106738 magnetization 0.5701842 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.598054 electrons x Angstroem Tr[quadrupol] -14406.719774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010464 eV added-field ion interaction -49.625962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29045E+00 rms(broyden)= 0.29045E+00 rms(prec ) = 0.38620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 21.2955 3.2802 3.2802 2.3510 2.3510 1.4342 1.4342 1.3602 1.0767 1.0767 0.7350 0.7350 0.7860 0.7860 0.6590 0.6590 0.6185 0.6185 0.5225 0.5096 0.5096 0.4015 0.4015 0.3437 0.3437 0.3003 0.3003 0.1263 0.2705 0.2433 0.2433 0.2284 0.2284 0.2225 0.1980 0.1868 0.1668 0.1760 0.1723 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.01584487 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402765.66025310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82009184 PAW double counting = 61715.83005293 -60094.31952042 entropy T*S EENTRO = 0.00606043 eigenvalues EBANDS = -2249.09679989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63256372 eV energy without entropy = -415.63862414 energy(sigma->0) = -415.63458386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12382 total energy-change (2. order) :-0.2161400E+00 (-0.7736718E-03) number of electron 674.0000009 magnetization 0.4684412 augmentation part 200.1341307 magnetization 0.9095541 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.572760 electrons x Angstroem Tr[quadrupol] -14406.065335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009597 eV added-field ion interaction -45.818227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22582E+00 rms(broyden)= 0.22582E+00 rms(prec ) = 0.29187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 21.4267 3.2601 3.2601 2.3831 2.3831 1.4194 1.4194 1.4162 1.0998 1.0998 0.7360 0.7360 0.8788 0.8788 0.6588 0.6588 0.6388 0.6388 0.5439 0.5260 0.5260 0.4016 0.4016 0.3446 0.3446 0.3062 0.3062 0.1263 0.2703 0.2703 0.2448 0.2448 0.2291 0.2291 0.1980 0.1868 0.1325 0.1668 0.1722 0.1760 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.82444674 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402745.04897962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47947923 PAW double counting = 61716.60481203 -60095.16293365 entropy T*S EENTRO = 0.00445433 eigenvalues EBANDS = -2273.32194241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84870374 eV energy without entropy = -415.85315806 energy(sigma->0) = -415.85018851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12122 total energy-change (2. order) :-0.1830631E+00 (-0.7140709E-03) number of electron 674.0000009 magnetization 0.6266107 augmentation part 200.1511017 magnetization 0.9281264 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.526270 electrons x Angstroem Tr[quadrupol] -14405.152676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008102 eV added-field ion interaction -42.099213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16552E+00 rms(broyden)= 0.16552E+00 rms(prec ) = 0.20473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 21.4516 3.2354 3.2354 2.4063 2.4063 1.5027 1.3933 1.3933 1.1109 1.1109 0.7360 0.7360 0.9266 0.9266 0.6591 0.6591 0.6500 0.6500 0.5292 0.5292 0.5095 0.4018 0.4018 0.3771 0.3771 0.3688 0.1263 0.3091 0.2886 0.2886 0.2666 0.2440 0.2440 0.2290 0.2290 0.1980 0.1868 0.1325 0.1760 0.1723 0.1668 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.54495499 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402721.41550715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18624361 PAW double counting = 61720.06768358 -60098.66734460 entropy T*S EENTRO = 0.00279462 eigenvalues EBANDS = -2300.52255154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03176687 eV energy without entropy = -416.03456149 energy(sigma->0) = -416.03269841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.1555454E+00 (-0.2163605E-03) number of electron 674.0000009 magnetization 0.6399143 augmentation part 200.1568559 magnetization 0.8800609 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.501170 electrons x Angstroem Tr[quadrupol] -14404.764361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007348 eV added-field ion interaction -38.596089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14473E+00 rms(broyden)= 0.14473E+00 rms(prec ) = 0.17511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 21.6806 3.1995 3.1995 2.4933 2.4933 1.5706 1.4183 1.4183 1.1219 1.1219 1.0628 1.0628 0.7354 0.7354 0.6600 0.6600 0.7079 0.7079 0.5925 0.5925 0.5035 0.5035 0.4580 0.4016 0.4016 0.3649 0.1263 0.3341 0.2969 0.2969 0.2672 0.2672 0.2443 0.2443 0.2289 0.2289 0.1980 0.1868 0.1325 0.1760 0.1724 0.1668 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.04883367 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402709.43639746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98371783 PAW double counting = 61720.57019290 -60099.16906325 entropy T*S EENTRO = 0.00204131 eigenvalues EBANDS = -2315.95859689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18731226 eV energy without entropy = -416.18935358 energy(sigma->0) = -416.18799270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11553 total energy-change (2. order) :-0.1407687E+00 (-0.4185731E-03) number of electron 674.0000009 magnetization 0.7626201 augmentation part 200.1698466 magnetization 0.9492534 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.461887 electrons x Angstroem Tr[quadrupol] -14404.129692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006241 eV added-field ion interaction -34.192690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12315E+00 rms(broyden)= 0.12315E+00 rms(prec ) = 0.14860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 21.6828 3.2210 3.2210 2.6064 2.6064 1.7491 1.7491 1.4780 1.2384 1.2384 1.0930 1.0930 0.7356 0.7356 0.6595 0.6595 0.7098 0.7098 0.6525 0.6525 0.5350 0.5350 0.5355 0.4016 0.4016 0.3592 0.3592 0.1263 0.3072 0.3072 0.2787 0.2787 0.2536 0.2442 0.2442 0.2290 0.2290 0.1980 0.1868 0.1325 0.1760 0.1724 0.1668 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.45333954 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402690.40634274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75307614 PAW double counting = 61720.57416012 -60099.19822687 entropy T*S EENTRO = 0.00165953 eigenvalues EBANDS = -2339.27770627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32808093 eV energy without entropy = -416.32974046 energy(sigma->0) = -416.32863411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12175 total energy-change (2. order) :-0.1293695E+00 (-0.6845507E-03) number of electron 674.0000009 magnetization 1.1328943 augmentation part 200.1851926 magnetization 1.2317002 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.422295 electrons x Angstroem Tr[quadrupol] -14403.247849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005217 eV added-field ion interaction -30.001785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88735E-01 rms(broyden)= 0.88734E-01 rms(prec ) = 0.10736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 21.3291 3.1432 3.1432 2.8649 2.4194 1.6728 1.6728 1.0992 1.0992 0.6941 0.6941 0.8242 0.8242 0.6047 0.6047 0.6931 0.6931 0.5574 0.5574 0.5046 0.5046 0.1021 0.1021 0.4042 0.3817 0.3347 0.2983 0.2876 0.2876 0.2674 0.2506 0.2427 0.2344 0.2324 0.1982 0.1870 0.1757 0.1705 0.1687 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.64526893 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402666.90743402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50074335 PAW double counting = 61722.14385750 -60100.82321670 entropy T*S EENTRO = 0.00110856 eigenvalues EBANDS = -2366.78973769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45745045 eV energy without entropy = -416.45855901 energy(sigma->0) = -416.45781997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12645 total energy-change (2. order) :-0.1155021E+00 (-0.9670582E-03) number of electron 674.0000009 magnetization 0.5217078 augmentation part 200.1922550 magnetization 0.4713174 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.371243 electrons x Angstroem Tr[quadrupol] -14402.188435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004032 eV added-field ion interaction -23.051912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53992E-01 rms(broyden)= 0.53989E-01 rms(prec ) = 0.65026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 21.6465 3.1742 3.1742 3.0171 2.2582 1.8993 1.8993 1.1012 1.1012 0.6923 0.6923 0.9268 0.9268 0.7402 0.7402 0.6047 0.6047 0.6170 0.5615 0.5615 0.4912 0.4912 0.1012 0.1012 0.3630 0.3630 0.3250 0.2882 0.2882 0.2910 0.2670 0.2473 0.2438 0.2344 0.2325 0.1982 0.1870 0.1757 0.1705 0.1687 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.59632644 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402639.25096413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26112127 PAW double counting = 61731.55916802 -60110.30108553 entropy T*S EENTRO = 0.00045928 eigenvalues EBANDS = -2401.20993754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57295255 eV energy without entropy = -416.57341183 energy(sigma->0) = -416.57310564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12561 total energy-change (2. order) :-0.1298049E+00 (-0.1006910E-02) number of electron 674.0000009 magnetization 0.2814805 augmentation part 200.1945366 magnetization 0.3124078 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.382128 electrons x Angstroem Tr[quadrupol] -14402.160720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004272 eV added-field ion interaction -16.887058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53114E-01 rms(broyden)= 0.53113E-01 rms(prec ) = 0.61105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 21.7030 3.5372 3.1548 3.1548 2.2421 2.2421 1.6167 1.1023 1.1023 1.1686 1.1686 0.6915 0.6915 0.7715 0.7715 0.6032 0.6032 0.6429 0.5620 0.5620 0.4991 0.4991 0.4640 0.1008 0.1008 0.3595 0.3549 0.3078 0.2970 0.2853 0.2853 0.2662 0.2465 0.2429 0.2344 0.2322 0.1982 0.1870 0.1757 0.1703 0.1689 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.76094122 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402631.07118944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06109361 PAW double counting = 61730.32058184 -60109.09724262 entropy T*S EENTRO = 0.00063203 eigenvalues EBANDS = -2415.44953368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70275742 eV energy without entropy = -416.70338945 energy(sigma->0) = -416.70296810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12678 total energy-change (2. order) :-0.1155116E+00 (-0.1037820E-02) number of electron 674.0000009 magnetization 0.5422148 augmentation part 200.1933269 magnetization 0.5839739 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.382546 electrons x Angstroem Tr[quadrupol] -14401.614386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004281 eV added-field ion interaction -16.905517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42284E-01 rms(broyden)= 0.42283E-01 rms(prec ) = 0.44836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 21.4693 4.3427 3.1070 3.1070 2.3638 2.3638 1.4340 1.4340 1.0938 1.0938 1.1897 0.6880 0.6880 0.7710 0.7710 0.6034 0.6034 0.6480 0.6480 0.5620 0.5620 0.4930 0.4930 0.1006 0.1006 0.3714 0.3714 0.3432 0.3048 0.2882 0.2882 0.2808 0.2662 0.2470 0.2428 0.2340 0.2324 0.1982 0.1869 0.1757 0.1704 0.1689 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.74247229 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402620.58118921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89243808 PAW double counting = 61730.25404661 -60109.04699274 entropy T*S EENTRO = 0.00052535 eigenvalues EBANDS = -2425.85152902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81826903 eV energy without entropy = -416.81879438 energy(sigma->0) = -416.81844414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11749 total energy-change (2. order) :-0.7808920E-01 (-0.4934249E-03) number of electron 674.0000009 magnetization 0.5276068 augmentation part 200.1862950 magnetization 0.5020484 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.375875 electrons x Angstroem Tr[quadrupol] -14401.391822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004133 eV added-field ion interaction -13.246334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27018E-01 rms(broyden)= 0.27017E-01 rms(prec ) = 0.27580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 21.5051 5.1896 3.1345 3.1345 2.5652 2.1424 1.5610 1.5610 1.0931 1.0931 0.6885 0.6885 1.1154 0.9440 0.7748 0.7748 0.6047 0.6047 0.6660 0.5615 0.5615 0.4888 0.4888 0.4955 0.1015 0.1015 0.3643 0.3643 0.3335 0.2900 0.2900 0.2938 0.2747 0.2660 0.2472 0.2431 0.2338 0.2321 0.1982 0.1869 0.1757 0.1708 0.1688 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.40180345 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402614.82002784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81309064 PAW double counting = 61733.24053738 -60112.02487361 entropy T*S EENTRO = 0.00041275 eigenvalues EBANDS = -2435.27926061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89635822 eV energy without entropy = -416.89677097 energy(sigma->0) = -416.89649581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11895 total energy-change (2. order) :-0.5442004E-01 (-0.4536987E-03) number of electron 674.0000009 magnetization 0.0484342 augmentation part 200.1815347 magnetization 0.0086786 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.367372 electrons x Angstroem Tr[quadrupol] -14401.146334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003948 eV added-field ion interaction -11.850579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23228E-01 rms(broyden)= 0.23228E-01 rms(prec ) = 0.24897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2396 18.5115 5.0484 2.6268 2.6268 2.5170 1.6384 1.6384 0.6642 0.6642 1.0477 1.0477 0.8794 0.8794 0.7707 0.7651 0.7651 0.6237 0.6237 0.5367 0.5367 0.5205 0.0655 0.4273 0.1170 0.3900 0.3663 0.3291 0.1672 0.1685 0.1751 0.1751 0.1989 0.2174 0.2978 0.2908 0.2315 0.2429 0.2633 0.2633 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.79774352 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402610.28888543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76912288 PAW double counting = 61734.67871364 -60113.43946591 entropy T*S EENTRO = 0.00044599 eigenvalues EBANDS = -2441.24041257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95077827 eV energy without entropy = -416.95122425 energy(sigma->0) = -416.95092693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11655 total energy-change (2. order) :-0.3262631E-01 (-0.3028549E-03) number of electron 674.0000009 magnetization 0.1251238 augmentation part 200.1840131 magnetization 0.1627864 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.370263 electrons x Angstroem Tr[quadrupol] -14401.077747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004011 eV added-field ion interaction -9.734396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21484E-01 rms(broyden)= 0.21484E-01 rms(prec ) = 0.22354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 19.0472 6.0385 2.6606 2.6606 2.5026 1.6495 1.6495 0.6647 0.6647 1.0393 1.0393 1.0808 0.9279 0.9279 0.7309 0.7309 0.6149 0.6149 0.6003 0.5257 0.5257 0.0634 0.4716 0.4136 0.1171 0.3663 0.3649 0.1671 0.1683 0.1752 0.1752 0.1988 0.2161 0.3018 0.3009 0.2887 0.2325 0.2644 0.2644 0.2552 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.91386457 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.58281731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73225059 PAW double counting = 61730.65471239 -60109.37645021 entropy T*S EENTRO = 0.00042406 eigenvalues EBANDS = -2447.09734830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98340458 eV energy without entropy = -416.98382864 energy(sigma->0) = -416.98354593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11998 total energy-change (2. order) :-0.4837973E-01 (-0.3248713E-03) number of electron 674.0000009 magnetization 0.0741114 augmentation part 200.1803537 magnetization 0.0763110 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.383842 electrons x Angstroem Tr[quadrupol] -14400.013515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004310 eV added-field ion interaction -26.124696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29184E-01 rms(broyden)= 0.29183E-01 rms(prec ) = 0.40653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 19.9145 6.3471 2.6414 2.6414 2.4355 1.8561 1.3793 1.3793 1.0414 1.0414 0.6636 0.6636 0.9190 0.9190 0.7578 0.7578 0.6143 0.6143 0.6429 0.5295 0.5295 0.0607 0.4537 0.4537 0.1216 0.3994 0.3765 0.3393 0.1670 0.1683 0.1752 0.1752 0.1988 0.2156 0.2951 0.2951 0.2866 0.2629 0.2629 0.2559 0.2337 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.52326414 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402603.83135918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68297189 PAW double counting = 61732.76017845 -60111.48020172 entropy T*S EENTRO = 0.00018827 eigenvalues EBANDS = -2433.45878578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03178431 eV energy without entropy = -417.03197258 energy(sigma->0) = -417.03184707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2338843E-01 (-0.1169657E-03) number of electron 674.0000009 magnetization -0.0412189 augmentation part 200.1804438 magnetization -0.0388838 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.389204 electrons x Angstroem Tr[quadrupol] -14400.474500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004432 eV added-field ion interaction -16.038541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24496E-01 rms(broyden)= 0.24496E-01 rms(prec ) = 0.34899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 20.2248 7.3588 2.6675 2.6675 2.4062 2.4062 1.5893 1.5893 1.0683 1.0683 0.6630 0.6630 0.8756 0.8756 0.7722 0.7591 0.7591 0.6202 0.6202 0.6001 0.5314 0.5314 0.5008 0.0646 0.4195 0.1199 0.3774 0.3553 0.3238 0.1669 0.1681 0.1747 0.1747 0.1985 0.2159 0.2970 0.2924 0.2752 0.2623 0.2623 0.2346 0.2410 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.60929872 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402602.91279795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65533220 PAW double counting = 61733.23492693 -60111.96237726 entropy T*S EENTRO = 0.00024143 eigenvalues EBANDS = -2444.45175644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05517274 eV energy without entropy = -417.05541417 energy(sigma->0) = -417.05525322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11808 total energy-change (2. order) :-0.5819758E-01 (-0.1521264E-03) number of electron 674.0000009 magnetization 0.0910302 augmentation part 200.1814745 magnetization 0.1070319 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.408176 electrons x Angstroem Tr[quadrupol] -14399.854801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004874 eV added-field ion interaction -28.998730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22215E-01 rms(broyden)= 0.22215E-01 rms(prec ) = 0.31633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 20.0388 8.5338 2.6445 2.6445 2.5677 2.5677 1.5776 1.5776 0.6615 0.6615 1.0425 1.0425 0.9156 0.9156 0.8396 0.7569 0.7569 0.6303 0.6303 0.6236 0.5418 0.5418 0.5167 0.0653 0.4334 0.1181 0.4003 0.3602 0.3602 0.1669 0.1681 0.1747 0.1747 0.3116 0.1984 0.2156 0.2986 0.2885 0.2724 0.2621 0.2621 0.2448 0.2395 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.64866681 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402603.47309212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59733516 PAW double counting = 61732.93901480 -60111.67690454 entropy T*S EENTRO = 0.00024352 eigenvalues EBANDS = -2430.92059358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11337032 eV energy without entropy = -417.11361385 energy(sigma->0) = -417.11345150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.3650915E-01 (-0.5887606E-04) number of electron 674.0000009 magnetization 0.1293934 augmentation part 200.1798666 magnetization 0.1144066 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.413369 electrons x Angstroem Tr[quadrupol] -14399.521355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004999 eV added-field ion interaction -35.534291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17407E-01 rms(broyden)= 0.17407E-01 rms(prec ) = 0.25223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 15.1362 9.0082 2.8522 2.4149 2.4149 2.2496 1.2938 1.2938 0.6641 0.6641 1.1163 0.8169 0.8169 0.8579 0.8579 0.7519 0.5855 0.5855 0.6353 0.0613 0.5271 0.5103 0.4295 0.1183 0.3741 0.3741 0.3278 0.1676 0.1671 0.1745 0.1755 0.2105 0.2960 0.2863 0.2347 0.2381 0.2435 0.2685 0.2655 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.11298109 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402604.04915784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57040821 PAW double counting = 61733.75440104 -60112.49044046 entropy T*S EENTRO = 0.00027507 eigenvalues EBANDS = -2423.82030620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14987947 eV energy without entropy = -417.15015454 energy(sigma->0) = -417.14997116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.2936320E-01 (-0.2792102E-04) number of electron 674.0000009 magnetization 0.0927203 augmentation part 200.1804537 magnetization 0.0674139 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.416129 electrons x Angstroem Tr[quadrupol] -14399.429530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005066 eV added-field ion interaction -38.254733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10185E-01 rms(broyden)= 0.10184E-01 rms(prec ) = 0.12946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 15.1316 9.4636 2.9600 2.4242 2.4242 2.2609 1.5569 1.2016 1.2016 0.6642 0.6642 0.8049 0.8049 0.9240 0.9240 0.7000 0.7000 0.5815 0.5815 0.5291 0.5291 0.0603 0.4317 0.4158 0.1181 0.3722 0.3569 0.3177 0.1676 0.1668 0.1744 0.1755 0.2106 0.2882 0.2854 0.2362 0.2362 0.2435 0.2651 0.2651 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.39247202 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402604.88974817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54605665 PAW double counting = 61732.87761562 -60111.61010835 entropy T*S EENTRO = 0.00036777 eigenvalues EBANDS = -2420.26785783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17924267 eV energy without entropy = -417.17961043 energy(sigma->0) = -417.17936526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9551 total energy-change (2. order) :-0.1415973E-01 (-0.1116556E-04) number of electron 674.0000009 magnetization 0.0852310 augmentation part 200.1811836 magnetization 0.0662556 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.418367 electrons x Angstroem Tr[quadrupol] -14399.389302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005121 eV added-field ion interaction -39.708715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63490E-02 rms(broyden)= 0.63486E-02 rms(prec ) = 0.72931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 15.0571 9.9115 3.0691 2.4037 2.4037 2.1954 2.0136 1.2710 1.2710 0.6648 0.6648 0.8242 0.8242 0.9220 0.9220 0.7223 0.7223 0.6158 0.6158 0.5458 0.5458 0.0599 0.4621 0.4285 0.1175 0.3742 0.3742 0.3217 0.1677 0.1668 0.1744 0.1755 0.2077 0.3079 0.2879 0.2817 0.2360 0.2360 0.2427 0.2506 0.2615 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.93843502 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402605.27867921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53363204 PAW double counting = 61732.19892006 -60110.92859701 entropy T*S EENTRO = 0.00036644 eigenvalues EBANDS = -2418.42943938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19340240 eV energy without entropy = -417.19376884 energy(sigma->0) = -417.19352454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8892 total energy-change (2. order) :-0.7107056E-02 (-0.6774465E-05) number of electron 674.0000009 magnetization 0.0544045 augmentation part 200.1815788 magnetization 0.0363957 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.419556 electrons x Angstroem Tr[quadrupol] -14399.337038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005150 eV added-field ion interaction -41.073335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51920E-02 rms(broyden)= 0.51917E-02 rms(prec ) = 0.54872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 15.1060 10.5451 3.0962 2.4610 2.4610 2.1906 2.1906 1.2932 1.2932 0.6629 0.6629 1.0311 0.8238 0.8238 0.9472 0.7219 0.7219 0.6326 0.6326 0.6287 0.5192 0.5192 0.0605 0.4289 0.1173 0.3752 0.3752 0.3318 0.3318 0.1677 0.1668 0.1740 0.1757 0.2021 0.2157 0.2924 0.2924 0.2352 0.2390 0.2462 0.2718 0.2603 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.57378602 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402605.52240261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52718889 PAW double counting = 61731.57654576 -60110.30191453 entropy T*S EENTRO = 0.00042565 eigenvalues EBANDS = -2416.82609825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20050945 eV energy without entropy = -417.20093510 energy(sigma->0) = -417.20065134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7808 total energy-change (2. order) :-0.3406041E-02 (-0.3289956E-05) number of electron 674.0000009 magnetization 0.0011375 augmentation part 200.1814966 magnetization -0.0109418 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.420497 electrons x Angstroem Tr[quadrupol] -14399.342408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005173 eV added-field ion interaction -41.165512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38079E-02 rms(broyden)= 0.38077E-02 rms(prec ) = 0.39983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 15.6480 10.7011 3.3112 2.4495 2.4495 2.2907 2.2907 1.3387 1.3387 1.2122 0.6630 0.6630 0.7898 0.7898 0.9144 0.7874 0.7874 0.7560 0.6504 0.6504 0.5886 0.5267 0.5267 0.0607 0.4278 0.1172 0.3697 0.3697 0.3291 0.1863 0.1677 0.1668 0.1733 0.1757 0.2105 0.3059 0.2890 0.2871 0.2365 0.2376 0.2461 0.2641 0.2641 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.48158598 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402605.67602219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52499469 PAW double counting = 61731.78536513 -60110.51010628 entropy T*S EENTRO = 0.00040888 eigenvalues EBANDS = -2416.58210131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20391549 eV energy without entropy = -417.20432437 energy(sigma->0) = -417.20405179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7815 total energy-change (2. order) :-0.2791021E-02 (-0.3861464E-05) number of electron 674.0000009 magnetization -0.0050269 augmentation part 200.1821566 magnetization -0.0058092 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.423122 electrons x Angstroem Tr[quadrupol] -14399.296668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005238 eV added-field ion interaction -42.684857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31465E-02 rms(broyden)= 0.31463E-02 rms(prec ) = 0.35258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1560 11.6906 7.9085 3.2491 2.3935 1.4053 1.4053 1.5773 1.3790 1.3790 1.4010 0.7336 0.7336 0.9442 0.9442 0.7318 0.7318 0.6719 0.6719 0.5454 0.5039 0.5039 0.4859 0.0680 0.0919 0.3983 0.3622 0.3379 0.1673 0.1728 0.1762 0.1775 0.1979 0.2900 0.2894 0.2732 0.2631 0.2631 0.2419 0.2466 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.96217611 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.08188111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52190734 PAW double counting = 61731.42903687 -60110.15454057 entropy T*S EENTRO = 0.00042205 eigenvalues EBANDS = -2414.65578682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20670651 eV energy without entropy = -417.20712857 energy(sigma->0) = -417.20684720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7149 total energy-change (2. order) :-0.1180336E-02 (-0.1916373E-05) number of electron 674.0000009 magnetization 0.0040448 augmentation part 200.1819016 magnetization 0.0045927 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.425016 electrons x Angstroem Tr[quadrupol] -14399.292453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005285 eV added-field ion interaction -42.875933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29031E-02 rms(broyden)= 0.29029E-02 rms(prec ) = 0.32219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1575 11.8033 8.0749 3.4715 2.3859 1.3789 1.3789 1.6262 1.5036 1.3248 1.3248 0.7380 0.7380 1.1572 0.9494 0.7320 0.7320 0.7001 0.7001 0.5562 0.5562 0.5047 0.5047 0.4252 0.0733 0.0897 0.3780 0.3529 0.3322 0.1959 0.1672 0.1728 0.1762 0.1762 0.2271 0.2902 0.2890 0.2585 0.2585 0.2671 0.2409 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.77105380 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.25920423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52076635 PAW double counting = 61731.72792731 -60110.45605455 entropy T*S EENTRO = 0.00041807 eigenvalues EBANDS = -2414.28475323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20788685 eV energy without entropy = -417.20830492 energy(sigma->0) = -417.20802621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6774 total energy-change (2. order) :-0.7019654E-03 (-0.9318717E-06) number of electron 674.0000009 magnetization 0.0043072 augmentation part 200.1819652 magnetization 0.0031171 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.425409 electrons x Angstroem Tr[quadrupol] -14399.293452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005294 eV added-field ion interaction -42.915621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21817E-02 rms(broyden)= 0.21814E-02 rms(prec ) = 0.23711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 12.0266 8.1002 3.7410 2.3212 2.0797 1.4153 1.4153 1.5368 1.3154 1.3154 0.7267 0.7267 1.1902 0.9554 0.7448 0.7448 0.7347 0.7347 0.6519 0.5353 0.5064 0.5064 0.0733 0.0900 0.4203 0.3944 0.3615 0.3580 0.1672 0.1840 0.1723 0.1755 0.1765 0.3137 0.2134 0.2884 0.2820 0.2631 0.2631 0.2488 0.2444 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.73135570 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.38117325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52087453 PAW double counting = 61731.75565928 -60110.48447519 entropy T*S EENTRO = 0.00041689 eigenvalues EBANDS = -2414.12320639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20858882 eV energy without entropy = -417.20900571 energy(sigma->0) = -417.20872778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6120 total energy-change (2. order) :-0.4286718E-03 (-0.6468474E-06) number of electron 674.0000009 magnetization 0.0030726 augmentation part 200.1820430 magnetization 0.0015490 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.425795 electrons x Angstroem Tr[quadrupol] -14399.355549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005304 eV added-field ion interaction -41.684128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18230E-02 rms(broyden)= 0.18227E-02 rms(prec ) = 0.21312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 12.1087 8.1883 3.9797 2.2630 2.2630 1.4818 1.4818 1.5681 1.2690 1.2690 0.7092 0.7092 1.1697 0.9665 0.7534 0.7534 0.8060 0.8060 0.6532 0.5565 0.5565 0.5071 0.5071 0.0742 0.0900 0.4169 0.3881 0.3541 0.3378 0.1671 0.1722 0.1752 0.1777 0.1774 0.2104 0.3068 0.2891 0.2631 0.2631 0.2478 0.2435 0.2397 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.96283927 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.46159661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52089220 PAW double counting = 61731.77099016 -60110.50059894 entropy T*S EENTRO = 0.00041519 eigenvalues EBANDS = -2415.27391837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20901749 eV energy without entropy = -417.20943268 energy(sigma->0) = -417.20915588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4744 total energy-change (2. order) :-0.1448503E-03 (-0.2674314E-06) number of electron 674.0000009 magnetization 0.0061600 augmentation part 200.1821275 magnetization 0.0050108 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.425999 electrons x Angstroem Tr[quadrupol] -14399.358141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005309 eV added-field ion interaction -41.704139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14862E-02 rms(broyden)= 0.14858E-02 rms(prec ) = 0.18118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 12.0758 8.0207 4.2895 2.3036 2.2823 1.6095 1.6095 1.4468 1.4468 1.1972 1.1972 0.6837 0.6837 1.1213 0.9439 0.7552 0.7552 0.8005 0.6398 0.6398 0.5630 0.5030 0.5030 0.0750 0.0903 0.4121 0.3968 0.3527 0.3527 0.3285 0.1672 0.1722 0.1784 0.1752 0.1765 0.2092 0.3014 0.2878 0.2733 0.2624 0.2624 0.2497 0.2436 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.94282314 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.55100292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52138047 PAW double counting = 61731.74799983 -60110.47765036 entropy T*S EENTRO = 0.00041163 eigenvalues EBANDS = -2415.16508376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20916234 eV energy without entropy = -417.20957397 energy(sigma->0) = -417.20929955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5069 total energy-change (2. order) :-0.7370465E-04 (-0.3044659E-06) number of electron 674.0000009 magnetization 0.0025824 augmentation part 200.1821709 magnetization 0.0009384 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.426022 electrons x Angstroem Tr[quadrupol] -14399.360205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005310 eV added-field ion interaction -41.706364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11755E-02 rms(broyden)= 0.11750E-02 rms(prec ) = 0.14828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 11.2126 6.7600 4.1873 2.2727 2.2727 1.9484 1.3538 1.1188 1.1188 0.6322 0.6322 0.8542 0.8542 0.9139 0.8043 0.8043 0.8037 0.6376 0.5594 0.5594 0.5262 0.0705 0.4657 0.1011 0.4014 0.3511 0.3325 0.1672 0.1853 0.1767 0.1741 0.2208 0.3044 0.2960 0.2401 0.2461 0.2461 0.2563 0.2692 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.94059705 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.64412188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52242022 PAW double counting = 61731.78108670 -60110.51048116 entropy T*S EENTRO = 0.00041167 eigenvalues EBANDS = -2415.07110826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20923604 eV energy without entropy = -417.20964771 energy(sigma->0) = -417.20937327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3280 total energy-change (2. order) :-0.1557045E-04 (-0.4261052E-07) number of electron 674.0000009 magnetization 0.0040471 augmentation part 200.1822702 magnetization 0.0031433 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.426256 electrons x Angstroem Tr[quadrupol] -14399.360987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005315 eV added-field ion interaction -41.729221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10963E-02 rms(broyden)= 0.10958E-02 rms(prec ) = 0.13946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 11.2122 6.6763 4.6438 2.2777 2.2777 1.9686 1.3534 1.1173 1.1173 0.6625 0.6625 1.0917 0.8188 0.8188 0.8489 0.7648 0.7648 0.6242 0.5788 0.5788 0.5269 0.4746 0.0674 0.1008 0.4219 0.3691 0.3478 0.1672 0.1854 0.1741 0.1773 0.3290 0.2227 0.3012 0.2933 0.2343 0.2456 0.2456 0.2669 0.2585 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.91773430 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.67660721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52246934 PAW double counting = 61731.70811890 -60110.43751846 entropy T*S EENTRO = 0.00041223 eigenvalues EBANDS = -2415.01582032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20925161 eV energy without entropy = -417.20966384 energy(sigma->0) = -417.20938902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3574 total energy-change (2. order) :-0.2228007E-05 (-0.7581000E-07) number of electron 674.0000009 magnetization 0.0040471 augmentation part 200.1822702 magnetization 0.0031433 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.426167 electrons x Angstroem Tr[quadrupol] -14399.425236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005313 eV added-field ion interaction -40.449008 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.19794970 Ewald energy TEWEN = 352614.82132631 -Hartree energ DENC = -402606.69872411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52284170 PAW double counting = 61731.70397127 -60110.43333170 entropy T*S EENTRO = 0.00041165 eigenvalues EBANDS = -2416.27433196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20925384 eV energy without entropy = -417.20966549 energy(sigma->0) = -417.20939106 -------------------------------------------------------------------------------------------------------- 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 -73.6534 2 -73.6400 3 -73.6493 4 -73.6442 5 -73.6578 6 -73.6524 7 -73.6535 8 -73.6546 9 -73.6474 10 -73.6427 11 -73.6480 12 -73.6344 13 -73.6449 14 -73.6289 15 -73.6575 16 -73.6526 17 -74.1603 18 -74.1773 19 -74.1680 20 -74.1626 21 -74.1522 22 -74.1683 23 -74.1683 24 -74.1859 25 -74.1724 26 -74.1626 27 -74.1596 28 -74.1584 29 -74.1670 30 -74.1636 31 -74.1587 32 -74.1815 33 -74.2249 34 -74.1569 35 -74.1930 36 -74.1695 37 -74.1451 38 -74.1514 39 -74.1601 40 -74.1497 41 -74.1787 42 -74.1635 43 -74.1716 44 -74.1734 45 -74.1567 46 -74.1671 47 -74.1762 48 -74.1536 49 -73.8610 50 -73.6033 51 -73.6731 52 -73.6277 53 -73.6833 54 -73.6468 55 -73.6727 56 -73.6598 57 -73.6376 58 -73.6606 59 -73.6490 60 -73.6626 61 -73.6815 62 -73.6783 63 -73.6571 64 -73.6546 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0.00000 394 3.7147 0.00000 395 3.7160 0.00000 396 3.7550 0.00000 397 3.8157 0.00000 398 4.2633 0.00000 399 4.5310 0.00000 400 4.5613 0.00000 401 4.6283 0.00000 402 4.6716 0.00000 403 4.6764 0.00000 404 4.7570 0.00000 405 4.8340 0.00000 406 5.1602 0.00000 407 5.2443 0.00000 408 5.4150 0.00000 409 5.5386 0.00000 410 5.5596 0.00000 411 5.5725 0.00000 412 5.5790 0.00000 413 5.6234 0.00000 414 5.6702 0.00000 415 5.7829 0.00000 416 5.8889 0.00000 417 5.9740 0.00000 418 6.0152 0.00000 419 6.0617 0.00000 420 6.0815 0.00000 421 6.1123 0.00000 422 6.1271 0.00000 423 6.2080 0.00000 424 6.2707 0.00000 425 6.3498 0.00000 426 6.3866 0.00000 427 6.4921 0.00000 428 6.5475 0.00000 429 6.5738 0.00000 430 6.6131 0.00000 431 6.6589 0.00000 432 6.6969 0.00000 433 6.7338 0.00000 434 6.7662 0.00000 435 6.7697 0.00000 436 6.7882 0.00000 437 6.9308 0.00000 438 7.1788 0.00000 439 7.2096 0.00000 440 7.2728 0.00000 441 7.2951 0.00000 442 7.3311 0.00000 443 7.3479 0.00000 444 7.3647 0.00000 445 7.3932 0.00000 446 7.4172 0.00000 447 7.4603 0.00000 448 10.6806 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.9320 1.00000 2 -21.8559 1.00000 3 -21.4982 1.00000 4 -20.5406 1.00000 5 -11.0860 1.00000 6 -9.5737 1.00000 7 -9.3560 1.00000 8 -8.6794 1.00000 9 -8.4121 1.00000 10 -8.0709 1.00000 11 -8.0667 1.00000 12 -8.0020 1.00000 13 -7.4637 1.00000 14 -7.3613 1.00000 15 -7.2639 1.00000 16 -7.1808 1.00000 17 -7.1780 1.00000 18 -7.1487 1.00000 19 -7.0503 1.00000 20 -6.8914 1.00000 21 -6.8564 1.00000 22 -6.8465 1.00000 23 -6.8408 1.00000 24 -6.8321 1.00000 25 -6.6766 1.00000 26 -6.6617 1.00000 27 -6.6091 1.00000 28 -6.5485 1.00000 29 -6.5039 1.00000 30 -6.5003 1.00000 31 -6.4600 1.00000 32 -6.4397 1.00000 33 -6.4267 1.00000 34 -6.3362 1.00000 35 -6.3197 1.00000 36 -6.2960 1.00000 37 -6.2238 1.00000 38 -6.2153 1.00000 39 -6.2100 1.00000 40 -6.1127 1.00000 41 -6.1021 1.00000 42 -6.0984 1.00000 43 -6.0761 1.00000 44 -6.0747 1.00000 45 -5.9663 1.00000 46 -5.9602 1.00000 47 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70840 E6 (eV) : -19.9367 E8 (eV) : -17.7717 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388290.15411387577.55941************ -407.66383 -74.79398 48.70827 Hartree398577.74360397984.71835************ -253.20904 -42.15775 85.09557 E(xc) -2990.65598 -2991.03941 -3010.40489 -0.56065 -0.12165 -0.16937 Local ************************805015.23569 638.76482 117.31376 -130.72492 n-local 306.52993 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-.707E+02 0.305E+03 -.601E+01 0.569E+01 -.186E+01 0.614E-03 -.144E-03 -.444E-02 -.494E+02 -.797E+02 -.294E+03 0.529E+02 0.860E+02 0.292E+03 -.371E+01 -.643E+01 0.126E+01 0.323E-03 0.105E-02 -.318E-02 -.461E+02 0.207E+02 -.301E+03 0.539E+02 -.230E+02 0.301E+03 -.781E+01 0.235E+01 -.134E+00 -.145E-02 0.415E-03 -.303E-02 0.164E+02 -.939E+02 -.305E+03 -.165E+02 0.102E+03 0.305E+03 0.505E-01 -.806E+01 0.306E+00 -.913E-03 0.727E-03 -.167E-02 0.245E+01 -.926E+00 -.177E+04 -.426E+02 -.177E+01 0.177E+04 0.396E+02 0.300E+01 -.213E+01 -.122E-03 0.355E-02 -.253E-01 0.168E+03 0.128E+02 -.184E+04 -.205E+03 -.401E+02 0.184E+04 0.369E+02 0.273E+02 -.329E+01 -.750E-02 0.193E-02 -.122E-01 -.298E+03 0.652E+02 -.153E+04 0.342E+03 -.675E+02 0.152E+04 -.449E+02 0.225E+01 0.169E+02 0.229E-01 -.104E-02 -.958E-02 0.151E+03 -.218E+03 -.155E+04 -.180E+03 0.260E+03 0.155E+04 0.290E+02 -.418E+02 0.117E+01 -.134E-01 0.206E-01 0.142E-03 0.631E+02 0.224E+03 -.161E+04 -.669E+02 -.230E+03 0.161E+04 0.456E+01 0.581E+01 -.349E+01 -.146E-02 -.486E-02 0.309E-02 ----------------------------------------------------------------------------------------------- -.482E+02 0.921E+01 -.716E+01 0.654E-12 0.142E-12 0.659E-11 0.482E+02 -.923E+01 0.864E+01 -.848E-03 0.220E-01 -.147E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00620 6.36822 0.01864 0.005535 -0.000013 -0.012845 9.62186 8.76786 0.01161 0.003464 -0.003535 -0.000344 8.23746 6.36868 0.01716 -0.005925 -0.005236 -0.036400 6.84868 8.76944 0.01733 -0.003861 -0.001685 -0.022537 12.39267 3.96610 0.02142 0.004627 -0.007148 -0.016284 11.00952 1.56442 0.02797 -0.003384 -0.004107 -0.016094 9.62290 3.96599 0.01975 -0.000588 -0.007316 -0.027172 2.69562 1.56812 0.02517 -0.003072 0.001816 -0.006928 15.16288 8.76790 0.02023 0.001443 -0.001500 -0.016704 13.77512 6.36783 0.01460 0.002023 0.000453 -0.013199 12.39177 8.76619 0.01784 0.001781 -0.004188 -0.001761 5.46192 6.36846 0.01120 -0.004018 -0.003324 -0.029287 8.23499 1.56209 0.02378 0.000050 -0.005053 -0.013663 6.85054 3.96413 0.01489 -0.003066 -0.003279 -0.016544 5.46288 1.56498 0.02839 0.006686 -0.001764 0.005764 4.07701 3.96406 0.02312 0.000899 -0.000830 -0.013072 12.39282 7.16389 2.31609 0.004459 -0.000165 0.004401 11.01121 4.76239 2.31361 0.010804 -0.000782 -0.026285 9.62545 7.16648 2.31190 -0.001235 0.008414 -0.022736 13.78033 4.76315 2.31283 0.013303 0.005467 -0.001632 11.00986 9.56325 2.31908 0.001392 0.001742 0.007372 4.09066 2.36863 2.33701 0.002061 0.012517 -0.000690 8.24199 9.57120 2.30947 0.002026 0.015679 -0.009200 12.40559 2.36520 2.32397 0.009456 0.007005 -0.004839 8.23958 4.76026 2.30435 0.005105 0.013563 -0.038469 6.84991 7.16589 2.29890 0.002916 0.010674 -0.029063 5.46700 4.76126 2.30428 -0.005154 0.007212 0.002361 15.16274 7.16321 2.30533 0.004434 0.000979 -0.007630 9.62407 2.36091 2.31532 0.008202 -0.001388 -0.026205 13.77706 9.56502 2.32161 0.006329 -0.000353 -0.010486 6.85081 2.36411 2.32195 -0.004129 0.003056 -0.007394 16.55259 9.56761 2.31976 0.004717 0.002853 -0.012884 5.47471 3.16715 4.59488 0.021616 0.031625 0.020441 4.07545 5.56178 4.55139 0.017286 0.007710 0.006642 2.70167 3.16181 4.59160 0.030837 0.018437 0.009865 12.39214 5.55665 4.57186 0.010429 0.005777 -0.015081 6.84761 0.76029 4.58650 0.008995 0.010747 -0.015765 11.00880 7.96290 4.57967 0.005508 0.016850 -0.017981 4.08156 0.76495 4.58514 0.006191 0.016411 -0.008768 13.78153 7.96985 4.57013 0.006521 -0.001834 -0.007687 9.63342 5.55979 4.55841 0.003891 0.021646 -0.052978 8.24858 3.15283 4.55862 -0.012092 0.029568 -0.036086 6.86057 5.57104 4.53377 0.008227 -0.004015 0.002946 11.02376 3.14704 4.56704 0.004519 0.018118 -0.037450 8.23613 7.98737 4.54868 0.003961 0.006584 -0.031027 1.31377 0.76807 4.58498 0.006670 0.009209 -0.020958 5.46585 7.97939 4.55543 0.005866 -0.005945 -0.022578 9.62670 0.76238 4.58312 0.000997 0.009621 -0.025750 6.84374 3.96056 6.81196 0.034264 -0.010829 0.050739 5.45735 1.54610 6.89369 0.016139 0.027503 -0.003916 4.05112 3.97598 6.87874 0.048256 0.026382 0.060959 8.23943 1.55068 6.87540 0.017754 0.026259 -0.019190 5.46979 6.39542 6.79327 0.024834 -0.002457 0.032019 15.16420 8.76645 6.88527 0.009198 0.017909 -0.023923 13.76620 6.37608 6.84580 0.025687 0.008226 0.023604 12.39349 8.76222 6.88738 0.013440 0.021643 -0.009427 2.69131 1.55828 6.89543 0.013115 0.016181 -0.005673 12.39264 3.96014 6.88507 0.011743 0.018006 -0.027243 11.01210 1.55574 6.89074 -0.002923 0.021427 -0.020912 9.66180 3.95697 6.82569 0.002462 0.030565 -0.045982 9.62904 8.77387 6.88411 -0.004896 0.000008 -0.031672 8.27230 6.41028 6.79922 -0.014868 -0.021459 0.023930 6.85584 8.77479 6.87948 0.011478 -0.003400 -0.044507 11.01643 6.36572 6.88376 -0.003161 0.017541 -0.046542 8.21700 3.83947 9.25718 0.361849 -0.379323 -0.026538 8.02496 5.32250 8.87576 -0.242401 -0.079413 -0.084046 5.55648 4.75995 9.41880 0.050675 0.021681 -0.002317 4.63431 5.99607 9.36195 -0.107012 -0.125771 -0.045210 7.51784 4.48098 9.04815 -0.548894 0.309371 -0.018696 4.61078 5.01622 9.40388 -0.052669 -0.047203 0.145903 8.76770 3.86465 11.24307 -0.605083 -0.014588 0.588750 6.63528 5.10107 11.74846 -0.001966 0.269026 0.103666 7.41194 3.88784 11.80566 0.746281 -0.377557 0.098883 ----------------------------------------------------------------------------------- total drift: 0.000211 -0.000732 0.007634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9176542291 eV energy without entropy= -454.9180658750 energy(sigma->0) = -454.91779144 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.791 16 0.376 0.214 7.201 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.275 7.197 7.838 26 0.366 0.274 7.198 7.838 27 0.365 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.195 7.835 33 0.367 0.277 7.187 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.200 7.836 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.198 7.840 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.200 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.274 7.202 7.842 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.197 7.839 48 0.365 0.273 7.199 7.838 49 0.360 0.229 7.199 7.787 50 0.374 0.212 7.210 7.795 51 0.361 0.212 7.206 7.779 52 0.375 0.213 7.209 7.797 53 0.376 0.219 7.217 7.812 54 0.375 0.215 7.203 7.794 55 0.377 0.217 7.206 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.216 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.378 0.218 7.217 7.813 61 0.377 0.218 7.199 7.794 62 0.383 0.223 7.220 7.827 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.203 7.795 65 1.173 0.656 0.366 2.196 66 1.142 0.633 0.342 2.117 67 1.172 0.653 0.351 2.176 68 1.173 0.626 0.348 2.147 69 0.148 0.641 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.155 0.621 0.000 0.777 72 0.156 0.622 0.000 0.778 73 0.522 0.697 0.109 1.328 -------------------------------------------------- tot 29.49 21.44 462.38 513.31 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): 6501.818 User time (sec): 5383.112 System time (sec): 1118.707 Elapsed time (sec): 6504.743 Maximum memory used (kb): 212248. Average memory used (kb): N/A Minor page faults: 261184 Major page faults: 0 Voluntary context switches: 3267