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 2024.09.27 16:17:01 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 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 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 38 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 20 2.77 39 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 51 2.78 27 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 62 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 32 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 62 2.80 43 2.80 51 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.78 66 2.78 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81 45 2.81 62 0.412 0.663 0.235- 66 2.25 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 59 2.77 61 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.330- 71 1.02 66 1.99 73 2.10 66 0.458 0.551 0.303- 69 1.03 65 1.99 62 2.25 49 2.72 60 2.78 67 0.244 0.507 0.331- 70 0.99 68 1.56 68 0.103 0.648 0.331- 70 0.97 67 1.56 69 0.425 0.563 0.337- 66 1.03 70 0.152 0.557 0.316- 68 0.97 67 0.99 71 0.603 0.346 0.364- 65 1.02 72 0.336 0.466 0.390- 73 0.462 0.475 0.387- 65 2.10 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660673560 0.663019000 0.000727550 0.410907300 0.913068290 0.000577980 0.410878650 0.663122020 0.000822820 0.160724950 0.913062810 0.001060720 0.910597820 0.412905330 0.000748260 0.911008300 0.162695800 0.001091930 0.660927460 0.412930650 0.000887790 0.160893850 0.162908870 0.000662260 0.910763530 0.913032230 0.001211160 0.910449530 0.663216440 0.000632750 0.660629050 0.913009260 0.000821550 0.160736010 0.663111640 0.000699010 0.660920610 0.162747950 0.000966120 0.411085050 0.412820880 0.000803390 0.410970740 0.162780050 0.000866230 0.160836230 0.412853990 0.000561380 0.744258120 0.745790740 0.079798120 0.744568600 0.495397250 0.079880290 0.494348020 0.746091820 0.079738460 0.994242850 0.495668490 0.079370590 0.494472320 0.995686060 0.079995290 0.244566750 0.245702000 0.079708450 0.244557790 0.996067730 0.079737130 0.994832810 0.245209430 0.079892810 0.494508940 0.495701770 0.079743870 0.244221840 0.745694530 0.079843700 0.244450810 0.495477540 0.079455640 0.994531430 0.745519440 0.079892000 0.744931630 0.245127490 0.079996890 0.744327120 0.995612280 0.080148610 0.494573080 0.245542140 0.079945910 0.994927010 0.994802090 0.080522740 0.328458170 0.327894520 0.157332560 0.077770940 0.577948810 0.156771790 0.077468000 0.327915330 0.157197330 0.827778320 0.577879570 0.157264730 0.578138220 0.078539250 0.157907830 0.577918170 0.828446860 0.157730790 0.327736640 0.078757640 0.157700800 0.827643220 0.829037650 0.157614570 0.578532250 0.578082340 0.157334230 0.579275930 0.327907390 0.157448900 0.327940620 0.578274180 0.157048260 0.828552920 0.327376720 0.157772580 0.327290390 0.829787820 0.157235630 0.077824950 0.078164690 0.157939170 0.078586540 0.827269980 0.158430430 0.828468180 0.077942870 0.158124510 0.413043990 0.409292470 0.235691380 0.411680410 0.160263830 0.236950020 0.160410060 0.409012640 0.235090670 0.661875340 0.160639710 0.237222400 0.161682490 0.659901550 0.236408010 0.910866900 0.911266880 0.237355540 0.909345790 0.661676920 0.235441860 0.661060480 0.911415630 0.237065880 0.161113820 0.160413370 0.236931250 0.910678040 0.410899160 0.236729590 0.911337460 0.160864710 0.237362090 0.662163090 0.410859570 0.237029230 0.411303190 0.911555010 0.236891720 0.412029620 0.662503030 0.235317700 0.161530040 0.911567320 0.237177560 0.661256280 0.661440940 0.236844410 0.576702700 0.361695190 0.329561990 0.458410350 0.551264570 0.303321310 0.244103930 0.507012260 0.331105340 0.103197890 0.648313830 0.330678300 0.424996900 0.562837310 0.337008530 0.151852700 0.557344320 0.315935710 0.602600660 0.346135210 0.363634000 0.336423580 0.466011020 0.390148470 0.461793210 0.474531310 0.387212970 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66067356 0.66301900 0.00072755 0.41090730 0.91306829 0.00057798 0.41087865 0.66312202 0.00082282 0.16072495 0.91306281 0.00106072 0.91059782 0.41290533 0.00074826 0.91100830 0.16269580 0.00109193 0.66092746 0.41293065 0.00088779 0.16089385 0.16290887 0.00066226 0.91076353 0.91303223 0.00121116 0.91044953 0.66321644 0.00063275 0.66062905 0.91300926 0.00082155 0.16073601 0.66311164 0.00069901 0.66092061 0.16274795 0.00096612 0.41108505 0.41282088 0.00080339 0.41097074 0.16278005 0.00086623 0.16083623 0.41285399 0.00056138 0.74425812 0.74579074 0.07979812 0.74456860 0.49539725 0.07988029 0.49434802 0.74609182 0.07973846 0.99424285 0.49566849 0.07937059 0.49447232 0.99568606 0.07999529 0.24456675 0.24570200 0.07970845 0.24455779 0.99606773 0.07973713 0.99483281 0.24520943 0.07989281 0.49450894 0.49570177 0.07974387 0.24422184 0.74569453 0.07984370 0.24445081 0.49547754 0.07945564 0.99453143 0.74551944 0.07989200 0.74493163 0.24512749 0.07999689 0.74432712 0.99561228 0.08014861 0.49457308 0.24554214 0.07994591 0.99492701 0.99480209 0.08052274 0.32845817 0.32789452 0.15733256 0.07777094 0.57794881 0.15677179 0.07746800 0.32791533 0.15719733 0.82777832 0.57787957 0.15726473 0.57813822 0.07853925 0.15790783 0.57791817 0.82844686 0.15773079 0.32773664 0.07875764 0.15770080 0.82764322 0.82903765 0.15761457 0.57853225 0.57808234 0.15733423 0.57927593 0.32790739 0.15744890 0.32794062 0.57827418 0.15704826 0.82855292 0.32737672 0.15777258 0.32729039 0.82978782 0.15723563 0.07782495 0.07816469 0.15793917 0.07858654 0.82726998 0.15843043 0.82846818 0.07794287 0.15812451 0.41304399 0.40929247 0.23569138 0.41168041 0.16026383 0.23695002 0.16041006 0.40901264 0.23509067 0.66187534 0.16063971 0.23722240 0.16168249 0.65990155 0.23640801 0.91086690 0.91126688 0.23735554 0.90934579 0.66167692 0.23544186 0.66106048 0.91141563 0.23706588 0.16111382 0.16041337 0.23693125 0.91067804 0.41089916 0.23672959 0.91133746 0.16086471 0.23736209 0.66216309 0.41085957 0.23702923 0.41130319 0.91155501 0.23689172 0.41202962 0.66250303 0.23531770 0.16153004 0.91156732 0.23717756 0.66125628 0.66144094 0.23684441 0.57670270 0.36169519 0.32956199 0.45841035 0.55126457 0.30332131 0.24410393 0.50701226 0.33110534 0.10319789 0.64831383 0.33067830 0.42499690 0.56283731 0.33700853 0.15185270 0.55734432 0.31593571 0.60260066 0.34613521 0.36363400 0.33642358 0.46601102 0.39014847 0.46179321 0.47453131 0.38721297 position of ions in cartesian coordinates (Angst): 11.00023293 6.36600096 0.02113708 9.61723517 8.76685829 0.01679171 8.23135313 6.36699011 0.02390491 6.84345839 8.76680567 0.03081647 12.38462554 3.96452549 0.02173876 11.00215272 1.56212962 0.03172320 9.61669588 3.96476860 0.02579244 2.68689085 1.56417542 0.01924025 15.15889072 8.76651205 0.03518712 13.77056834 6.36789669 0.01838291 12.38554771 8.76629151 0.02386801 5.45798944 6.36689045 0.02030793 8.22974489 1.56263034 0.02806812 6.84610985 3.96371464 0.02334042 5.45875392 1.56293855 0.02516607 4.07181005 3.96403255 0.01630944 12.38576741 7.16073683 2.31832789 11.00116613 4.75657465 2.32071512 9.61670844 7.16362766 2.31659462 13.77078288 4.75917897 2.30590711 11.00169948 9.56011580 2.32405615 4.07352332 2.35911666 2.31572276 8.23303815 9.56378042 2.31655598 12.38891668 2.35438723 2.32107886 8.23046807 4.75949851 2.31675179 6.84138243 7.15981306 2.31965210 5.45685588 4.75734556 2.30837802 15.15901834 7.15813193 2.32105533 9.61783335 2.35360048 2.32410264 13.77140538 9.55940740 2.32851047 6.84443203 2.35758176 2.32262154 16.54528975 9.55162833 2.33937985 5.45924905 3.14829112 4.57089041 4.06606830 5.54919645 4.55459869 2.67666179 3.14849093 4.56696165 12.38094041 5.54853164 4.56891979 6.84513828 0.75409746 4.58760339 10.99977320 7.95436256 4.58245995 4.07017193 0.75619434 4.58158867 13.77172458 7.96003505 4.57908348 9.61869850 5.55047854 4.57093893 8.24011152 3.14841469 4.57427037 6.84147790 5.55232050 4.56263081 11.00087855 3.14331944 4.58367405 8.22852191 7.96723783 4.56807436 1.29613932 0.75050110 4.58851389 5.45720997 7.94306270 4.60278618 9.61721521 0.74837129 4.59389847 6.84826886 3.92983649 6.84740316 5.45267342 1.53877897 6.88396969 4.04579082 3.92714969 6.82995109 8.22864297 1.54238800 6.89188299 5.45068800 6.33606865 6.86822299 15.15025064 8.74956198 6.89575102 13.74979703 6.35311493 6.84015400 12.38149673 8.75099021 6.88733570 2.67549596 1.54021479 6.88342438 12.37439383 3.94526318 6.87756567 10.99565153 1.54454834 6.89594132 9.61891426 3.94488306 6.88627093 9.61323557 8.75232847 6.88227593 8.24068247 6.36104686 6.83654686 6.84409417 8.75244667 6.89058028 10.99794559 6.35084916 6.88090146 8.39888333 3.47282948 9.57457083 8.13825620 5.29298675 8.81221578 5.51695218 4.86809659 9.61940887 4.73803922 6.22480874 9.60700233 7.83195756 5.40410283 9.79091078 4.77318534 5.35136169 9.17869453 8.59975543 3.32342977 10.56444492 6.31320252 4.47442170 11.33475423 7.75039472 4.55622957 11.24947088 -------------------------------------------------------------------------------------------------------- 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 4611 (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 : 9000 total energy-change (2. order) : 0.4225804E+04 (-0.2538837E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.266335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404399.66714720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90021037 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00152134 eigenvalues EBANDS = 2473.58949413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.80355909 eV energy without entropy = 4225.80508043 energy(sigma->0) = 4225.80406620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330078E+04 (-0.3927078E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.266335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404399.66714720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90021037 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00132816 eigenvalues EBANDS = -1856.49123066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.27431620 eV energy without entropy = -104.27564436 energy(sigma->0) = -104.27475892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3220559E+03 (-0.3016143E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.266335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404399.66714720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90021037 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00610048 eigenvalues EBANDS = -2178.55192190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.33023513 eV energy without entropy = -426.33633560 energy(sigma->0) = -426.33226862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.8469790E+01 (-0.8365610E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.266335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404399.66714720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90021037 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00915420 eigenvalues EBANDS = -2187.02476526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80002476 eV energy without entropy = -434.80917896 energy(sigma->0) = -434.80307616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2847130E+00 (-0.2838996E+00) number of electron 674.0000010 magnetization 69.7813933 augmentation part 188.6819188 magnetization 54.6534698 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.266335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99397E+01 rms(broyden)= 0.99392E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962997 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404399.66714720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90021037 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00920812 eigenvalues EBANDS = -2187.30953217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08473775 eV energy without entropy = -435.09394587 energy(sigma->0) = -435.08780712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.5753667E+02 (-0.1153703E+02) number of electron 674.0000010 magnetization 66.5524503 augmentation part 198.5801441 magnetization 48.0366750 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.190303 electrons x Angstroem Tr[quadrupol] -14332.908039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001059 eV added-field ion interaction 1.048365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68151E+01 rms(broyden)= 0.68149E+01 rms(prec ) = 0.70424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 1.0536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69963271 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403664.63035013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.39222762 PAW double counting = 52056.82152072 -50348.03418151 entropy T*S EENTRO = 0.00085516 eigenvalues EBANDS = -2784.26873692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.54806291 eV energy without entropy = -377.54891807 energy(sigma->0) = -377.54834797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.1629275E+03 (-0.1959471E+02) number of electron 674.0000010 magnetization 63.9081294 augmentation part 192.9245112 magnetization 51.0062933 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.705008 electrons x Angstroem Tr[quadrupol] -14353.112143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.214065 eV added-field ion interaction -47.184722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97522E+01 rms(broyden)= 0.97520E+01 rms(prec ) = 0.11529E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 1.3815 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.25354033 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404438.22894225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.69799626 PAW double counting = 57052.16683593 -55388.07226474 entropy T*S EENTRO = 0.01557558 eigenvalues EBANDS = -2066.77929511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -540.47558453 eV energy without entropy = -540.49116012 energy(sigma->0) = -540.48077640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) : 0.6236290E+02 (-0.9262991E+01) number of electron 674.0000010 magnetization 62.5647956 augmentation part 199.2203390 magnetization 48.0336384 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.741407 electrons x Angstroem Tr[quadrupol] -14349.431318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.219865 eV added-field ion interaction 80.537082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78244E+01 rms(broyden)= 0.78232E+01 rms(prec ) = 0.98394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 1.6020 0.4512 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.96954445 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403979.19731768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09816421 PAW double counting = 59979.46454411 -58348.36018087 entropy T*S EENTRO = -0.01339886 eigenvalues EBANDS = -2561.54501199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.11268718 eV energy without entropy = -478.09928832 energy(sigma->0) = -478.10822089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) : 0.5844938E+02 (-0.4083592E+01) number of electron 674.0000010 magnetization 60.4376335 augmentation part 200.9241188 magnetization 50.4433947 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.832771 electrons x Angstroem Tr[quadrupol] -14338.711840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.098271 eV added-field ion interaction -59.311480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56084E+01 rms(broyden)= 0.56070E+01 rms(prec ) = 0.78163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7777 1.9297 0.7324 0.3177 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.24257606 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403803.64727990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.96369454 PAW double counting = 60947.58736605 -59326.74582737 entropy T*S EENTRO = 0.01782024 eigenvalues EBANDS = -2529.55262475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.66330567 eV energy without entropy = -419.68112591 energy(sigma->0) = -419.66924575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) : 0.9113736E+01 (-0.4890943E+01) number of electron 674.0000011 magnetization 58.0574017 augmentation part 200.1689370 magnetization 41.4574142 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.092231 electrons x Angstroem Tr[quadrupol] -14354.194225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034901 eV added-field ion interaction 45.122844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50639E+01 rms(broyden)= 0.50636E+01 rms(prec ) = 0.62714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 2.2085 0.8180 0.3611 0.2636 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.74027066 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404091.55453218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.88913150 PAW double counting = 61717.45973835 -60101.48039207 entropy T*S EENTRO = 0.00352501 eigenvalues EBANDS = -2331.07828080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54957007 eV energy without entropy = -410.55309508 energy(sigma->0) = -410.55074507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9631 total energy-change (2. order) : 0.2745540E+02 (-0.8045090E+00) number of electron 674.0000010 magnetization 57.1750067 augmentation part 200.5301195 magnetization 42.5698885 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.123652 electrons x Angstroem Tr[quadrupol] -14352.605248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction 2.894793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33967E+01 rms(broyden)= 0.33966E+01 rms(prec ) = 0.39688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 1.9682 0.7791 0.7791 0.2811 0.2811 0.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54667318 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404129.26362440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.96613495 PAW double counting = 62418.27011059 -60807.47648940 entropy T*S EENTRO = 0.00951302 eigenvalues EBANDS = -2221.61745324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09416585 eV energy without entropy = -383.10367886 energy(sigma->0) = -383.09733685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.6805158E+01 (-0.6323538E+00) number of electron 674.0000010 magnetization 56.0068774 augmentation part 200.9796191 magnetization 40.4801281 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.282321 electrons x Angstroem Tr[quadrupol] -14348.543601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002332 eV added-field ion interaction -0.129401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26810E+01 rms(broyden)= 0.26809E+01 rms(prec ) = 0.33773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 1.8700 0.8786 0.8786 0.3864 0.1131 0.2708 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52059388 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404034.57858588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99512158 PAW double counting = 61914.46461626 -60296.49901151 entropy T*S EENTRO = -0.00182550 eigenvalues EBANDS = -2315.66088637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28900808 eV energy without entropy = -376.28718258 energy(sigma->0) = -376.28839958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) : 0.2332345E+01 (-0.4022926E+00) number of electron 674.0000010 magnetization 54.7565728 augmentation part 200.9217464 magnetization 38.6179305 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.118420 electrons x Angstroem Tr[quadrupol] -14346.302852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction 0.652367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16655E+01 rms(broyden)= 0.16654E+01 rms(prec ) = 0.18731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6472 1.9444 0.8979 0.8979 0.5852 0.2715 0.2715 0.1133 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30428369 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403994.02400683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.32424593 PAW double counting = 61774.76102472 -60153.77559278 entropy T*S EENTRO = -0.00504420 eigenvalues EBANDS = -2356.01254305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.95666307 eV energy without entropy = -373.95161887 energy(sigma->0) = -373.95498167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.1638970E+01 (-0.1768786E+00) number of electron 674.0000010 magnetization 53.6435810 augmentation part 200.8410342 magnetization 37.7379176 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.218983 electrons x Angstroem Tr[quadrupol] -14346.050400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction -1.206363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12697E+01 rms(broyden)= 0.12696E+01 rms(prec ) = 0.13745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6063 1.9676 0.8951 0.8951 0.5094 0.3017 0.3017 0.1133 0.2364 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44456083 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403993.74035722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.93717526 PAW double counting = 61884.56569595 -60264.03729806 entropy T*S EENTRO = -0.01722813 eigenvalues EBANDS = -2353.21915114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.59563307 eV energy without entropy = -375.57840494 energy(sigma->0) = -375.58989036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.4225300E+01 (-0.9420371E-01) number of electron 674.0000010 magnetization 51.2177173 augmentation part 200.7872249 magnetization 35.0680672 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.266410 electrons x Angstroem Tr[quadrupol] -14346.540534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002076 eV added-field ion interaction -1.467632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11267E+01 rms(broyden)= 0.11267E+01 rms(prec ) = 0.12403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6618 2.0229 0.9640 0.9640 0.6606 0.6606 0.4808 0.2754 0.2754 0.1133 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18261849 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404007.48050388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.65316473 PAW double counting = 61935.61450092 -60315.47835296 entropy T*S EENTRO = -0.00775604 eigenvalues EBANDS = -2339.77557354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.82093283 eV energy without entropy = -379.81317679 energy(sigma->0) = -379.81834749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.6157571E+01 (-0.2403759E+00) number of electron 674.0000010 magnetization 48.2576774 augmentation part 200.6118960 magnetization 32.7870741 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.125596 electrons x Angstroem Tr[quadrupol] -14347.546234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -0.317165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11687E+01 rms(prec ) = 0.12426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7230 2.1745 1.3414 1.3414 0.8522 0.5679 0.5679 0.1133 0.2788 0.2788 0.2019 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33470023 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404040.48947283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.73686171 PAW double counting = 62012.19896002 -60392.74506583 entropy T*S EENTRO = -0.00067228 eigenvalues EBANDS = -2309.48478396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.97850349 eV energy without entropy = -385.97783121 energy(sigma->0) = -385.97827940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.4540318E+01 (-0.1732707E+00) number of electron 674.0000010 magnetization 46.2574529 augmentation part 200.4441806 magnetization 31.1715522 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.043921 electrons x Angstroem Tr[quadrupol] -14347.942238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -0.635086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10345E+01 rms(broyden)= 0.10345E+01 rms(prec ) = 0.11093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7263 2.2322 1.4317 1.4317 0.9704 0.5267 0.5267 0.4969 0.1133 0.2756 0.2756 0.1987 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01718467 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404062.76111458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.16108085 PAW double counting = 62054.33750963 -60435.07970224 entropy T*S EENTRO = -0.00735576 eigenvalues EBANDS = -2288.65739316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.51882114 eV energy without entropy = -390.51146538 energy(sigma->0) = -390.51636922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.2079885E+01 (-0.7771476E-01) number of electron 674.0000010 magnetization 44.1503752 augmentation part 200.3527606 magnetization 29.5018777 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.081452 electrons x Angstroem Tr[quadrupol] -14347.561308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -1.177786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89793E+00 rms(broyden)= 0.89791E+00 rms(prec ) = 0.97004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 2.1524 1.6087 1.1974 1.1974 0.6309 0.6309 0.5480 0.1133 0.2755 0.2755 0.3038 0.2179 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47434738 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404059.47358708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.29056367 PAW double counting = 61963.41807526 -60342.84128879 entropy T*S EENTRO = -0.00231027 eigenvalues EBANDS = -2293.93547617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.59870654 eV energy without entropy = -392.59639627 energy(sigma->0) = -392.59793645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11055 total energy-change (2. order) :-0.3124102E+01 (-0.8160995E-01) number of electron 674.0000010 magnetization 42.8122429 augmentation part 200.2650582 magnetization 28.7899300 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.090232 electrons x Angstroem Tr[quadrupol] -14347.124234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -1.304739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70888E+00 rms(broyden)= 0.70886E+00 rms(prec ) = 0.79605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 2.0802 2.0802 1.0670 1.0670 0.6909 0.6909 0.4545 0.4545 0.1133 0.2781 0.2781 0.1992 0.2287 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34735016 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404051.57584549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.35791599 PAW double counting = 61826.52560804 -60204.05549036 entropy T*S EENTRO = 0.00379147 eigenvalues EBANDS = -2304.79710827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.72280902 eV energy without entropy = -395.72660048 energy(sigma->0) = -395.72407284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.2128497E+01 (-0.3162282E-01) number of electron 674.0000010 magnetization 42.1973791 augmentation part 200.2335403 magnetization 28.6429785 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.045896 electrons x Angstroem Tr[quadrupol] -14347.090977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -0.252837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61176E+00 rms(broyden)= 0.61175E+00 rms(prec ) = 0.65882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.0912 2.0912 1.0479 1.0479 0.7376 0.7376 0.4378 0.4378 0.1133 0.2905 0.2905 0.2669 0.2669 0.2080 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39942816 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404048.95445717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.73490305 PAW double counting = 61772.03578770 -60148.80055521 entropy T*S EENTRO = -0.00644205 eigenvalues EBANDS = -2309.73094025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.85130631 eV energy without entropy = -397.84486426 energy(sigma->0) = -397.84915896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.8378997E+00 (-0.7636593E-02) number of electron 674.0000010 magnetization 39.4119875 augmentation part 200.2275997 magnetization 26.1133206 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.052207 electrons x Angstroem Tr[quadrupol] -14347.017585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -1.689498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58902E+00 rms(broyden)= 0.58902E+00 rms(prec ) = 0.63057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7437 2.2359 2.2359 1.1094 1.1094 0.9437 0.9437 0.5543 0.5543 0.5564 0.1133 0.3370 0.2768 0.2768 0.2408 0.1993 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96274967 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404048.19830032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.03942037 PAW double counting = 61766.82458110 -60143.50007984 entropy T*S EENTRO = -0.01129875 eigenvalues EBANDS = -2309.27724774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.68920605 eV energy without entropy = -398.67790731 energy(sigma->0) = -398.68543980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12475 total energy-change (2. order) :-0.2437209E+01 (-0.6446829E-01) number of electron 674.0000010 magnetization 34.7936129 augmentation part 200.2223166 magnetization 22.7611729 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.023505 electrons x Angstroem Tr[quadrupol] -14347.169982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.111291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57460E+00 rms(broyden)= 0.57459E+00 rms(prec ) = 0.60386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7897 3.0106 2.1850 1.3536 1.3536 0.8613 0.8613 0.6655 0.5881 0.5881 0.3832 0.1133 0.2774 0.2774 0.2618 0.2365 0.1987 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54102041 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404046.79161992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.27137788 PAW double counting = 61751.26561363 -60127.77491275 entropy T*S EENTRO = -0.02201647 eigenvalues EBANDS = -2312.08684770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.12641547 eV energy without entropy = -401.10439900 energy(sigma->0) = -401.11907665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13592 total energy-change (2. order) :-0.3394347E+01 (-0.1335097E+00) number of electron 674.0000010 magnetization 29.5043378 augmentation part 200.1849657 magnetization 19.2743118 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.001749 electrons x Angstroem Tr[quadrupol] -14347.307503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.087916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53447E+00 rms(broyden)= 0.53446E+00 rms(prec ) = 0.56802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 4.3278 2.1977 1.4808 1.4808 0.8399 0.8399 0.7429 0.6036 0.6036 0.4750 0.1133 0.2771 0.2771 0.3155 0.2574 0.2263 0.1995 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74024258 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404042.06797243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.77901946 PAW double counting = 61691.04154650 -60067.00402191 entropy T*S EENTRO = -0.01453933 eigenvalues EBANDS = -2319.46600658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.52076226 eV energy without entropy = -404.50622294 energy(sigma->0) = -404.51591582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13790 total energy-change (2. order) :-0.3670079E+01 (-0.1365701E+00) number of electron 674.0000010 magnetization 24.6092178 augmentation part 200.0576304 magnetization 16.2600657 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.003906 electrons x Angstroem Tr[quadrupol] -14347.380851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.184684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52425E+00 rms(broyden)= 0.52424E+00 rms(prec ) = 0.57027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 6.1084 2.1681 1.5571 1.5571 0.8655 0.8655 0.7161 0.6092 0.6092 0.4702 0.4702 0.1133 0.2772 0.2772 0.3169 0.2422 0.2119 0.1995 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83701044 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404034.01968492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85159606 PAW double counting = 61604.25632501 -59979.51907903 entropy T*S EENTRO = -0.01803984 eigenvalues EBANDS = -2329.04993848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19084132 eV energy without entropy = -408.17280148 energy(sigma->0) = -408.18482804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13236 total energy-change (2. order) :-0.2447896E+01 (-0.9199063E-01) number of electron 674.0000010 magnetization 22.8870783 augmentation part 199.9956999 magnetization 16.6401788 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.001953 electrons x Angstroem Tr[quadrupol] -14347.489749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.074846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51659E+00 rms(broyden)= 0.51658E+00 rms(prec ) = 0.54475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 6.4387 2.1620 1.5797 1.5797 0.8770 0.8770 0.6663 0.6122 0.6122 0.4879 0.4879 0.3281 0.2774 0.2774 0.1133 0.2430 0.2148 0.2009 0.1977 0.1430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72717330 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404023.19497024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66794209 PAW double counting = 61547.59082399 -59922.74609736 entropy T*S EENTRO = -0.02897156 eigenvalues EBANDS = -2340.12560714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63873746 eV energy without entropy = -410.60976590 energy(sigma->0) = -410.62908027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.9844950E+00 (-0.1135068E-01) number of electron 674.0000010 magnetization 24.5506035 augmentation part 199.9822503 magnetization 19.2457572 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.010657 electrons x Angstroem Tr[quadrupol] -14347.489575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.376690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52099E+00 rms(broyden)= 0.52098E+00 rms(prec ) = 0.54699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 6.4338 2.1584 1.5162 1.5162 0.7494 0.8541 0.8541 0.7826 0.6111 0.6111 0.5496 0.5496 0.1133 0.3288 0.2772 0.2772 0.2546 0.2358 0.2092 0.1991 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27563342 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404017.38901476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66834207 PAW double counting = 61537.22705527 -59912.56903577 entropy T*S EENTRO = -0.02861987 eigenvalues EBANDS = -2345.27856230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62323247 eV energy without entropy = -411.59461260 energy(sigma->0) = -411.61369252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10595 total energy-change (2. order) : 0.4083976E+00 (-0.7379642E-02) number of electron 674.0000010 magnetization 27.6424404 augmentation part 200.0022896 magnetization 21.2025236 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.022221 electrons x Angstroem Tr[quadrupol] -14347.508056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.785413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47647E+00 rms(broyden)= 0.47646E+00 rms(prec ) = 0.49102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 6.3182 2.0712 2.1393 1.4812 1.4812 0.8570 0.8570 0.8101 0.6185 0.6185 0.6123 0.6123 0.1133 0.3604 0.2772 0.2772 0.3105 0.2523 0.2365 0.2092 0.1992 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43772571 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404023.35093639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19031602 PAW double counting = 61540.13193697 -59915.11740055 entropy T*S EENTRO = -0.02795638 eigenvalues EBANDS = -2340.94948971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21483487 eV energy without entropy = -411.18687850 energy(sigma->0) = -411.20551608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11519 total energy-change (2. order) : 0.6178659E+00 (-0.1324917E-01) number of electron 674.0000010 magnetization 29.6258656 augmentation part 199.9969224 magnetization 21.5353572 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.039880 electrons x Angstroem Tr[quadrupol] -14347.520588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.528558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48087E+00 rms(broyden)= 0.48086E+00 rms(prec ) = 0.49818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 6.2624 3.1602 2.1501 1.4729 1.4729 0.8737 0.8737 0.7662 0.6289 0.6289 0.6373 0.6373 0.1133 0.3904 0.2771 0.2771 0.3259 0.2703 0.2489 0.1992 0.2085 0.2295 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18083833 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404031.51163667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05808672 PAW double counting = 61570.46835616 -59945.39186295 entropy T*S EENTRO = -0.01260401 eigenvalues EBANDS = -2333.85911605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59696902 eV energy without entropy = -410.58436501 energy(sigma->0) = -410.59276768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) : 0.1623991E+00 (-0.4083431E-02) number of electron 674.0000010 magnetization 30.7013777 augmentation part 199.9908411 magnetization 21.8717252 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.044379 electrons x Angstroem Tr[quadrupol] -14347.522062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.833413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50000E+00 rms(broyden)= 0.49999E+00 rms(prec ) = 0.51547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 6.2097 3.5605 2.1555 1.4707 1.4707 0.8784 0.8784 0.7516 0.6340 0.6340 0.6368 0.6368 0.3925 0.1133 0.2772 0.2772 0.3301 0.2803 0.2502 0.2305 0.2086 0.1992 0.1853 0.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48568278 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404034.80238763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38652742 PAW double counting = 61588.21539463 -59963.16229802 entropy T*S EENTRO = -0.00716537 eigenvalues EBANDS = -2331.02129317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43456990 eV energy without entropy = -410.42740454 energy(sigma->0) = -410.43218145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) : 0.1706686E+00 (-0.1189885E-02) number of electron 674.0000010 magnetization 22.2609878 augmentation part 199.9865733 magnetization 13.1226016 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.049260 electrons x Angstroem Tr[quadrupol] -14347.535977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 2.035070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52288E+00 rms(broyden)= 0.52288E+00 rms(prec ) = 0.53587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 7.8603 2.1273 1.7466 1.7466 1.4850 1.4850 0.9412 0.9412 0.8058 0.8058 0.6151 0.6151 0.6672 0.5221 0.1133 0.3615 0.2772 0.2772 0.3074 0.2521 0.2354 0.2090 0.1992 0.1846 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68732617 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404036.73552154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63897306 PAW double counting = 61596.98989362 -59971.93324815 entropy T*S EENTRO = -0.00751267 eigenvalues EBANDS = -2329.37478122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26390128 eV energy without entropy = -410.25638861 energy(sigma->0) = -410.26139705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15511 total energy-change (2. order) :-0.1536489E+01 (-0.6398116E-01) number of electron 674.0000010 magnetization 11.1872389 augmentation part 199.9809982 magnetization 5.6374418 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.033218 electrons x Angstroem Tr[quadrupol] -14347.274601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 1.174114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56048E+00 rms(broyden)= 0.56046E+00 rms(prec ) = 0.57649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 12.1259 2.1433 2.1433 2.1415 1.4841 1.4841 1.0583 1.0583 0.8626 0.8626 0.6117 0.6117 0.5868 0.5868 0.1133 0.3846 0.2772 0.2772 0.3245 0.2983 0.2518 0.2356 0.2090 0.1992 0.1885 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82640874 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -404007.95421034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77931120 PAW double counting = 61533.57439885 -59908.99689497 entropy T*S EENTRO = -0.03019592 eigenvalues EBANDS = -2356.47017698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80038997 eV energy without entropy = -411.77019405 energy(sigma->0) = -411.79032466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16235 total energy-change (2. order) :-0.4979477E+00 (-0.7562263E-01) number of electron 674.0000010 magnetization 5.3440271 augmentation part 200.0318888 magnetization 3.7693254 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.037137 electrons x Angstroem Tr[quadrupol] -14346.766326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.312633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46224E+00 rms(broyden)= 0.46221E+00 rms(prec ) = 0.46772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 15.5063 2.2115 2.2115 2.1334 1.4810 1.4810 1.0839 1.0839 0.8111 0.8111 0.6173 0.6173 0.5810 0.5810 0.4898 0.1133 0.3507 0.2772 0.2772 0.3136 0.2768 0.2521 0.2347 0.2090 0.1992 0.1878 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96491949 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403962.25057534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87716320 PAW double counting = 61452.08287675 -59828.29612270 entropy T*S EENTRO = 0.01428378 eigenvalues EBANDS = -2401.16185231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29833768 eV energy without entropy = -412.31262146 energy(sigma->0) = -412.30309894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14159 total energy-change (2. order) :-0.1445218E+01 (-0.1555535E-01) number of electron 674.0000010 magnetization 5.0976218 augmentation part 200.0702961 magnetization 4.2811403 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.032007 electrons x Angstroem Tr[quadrupol] -14346.366799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.940316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29172E+00 rms(broyden)= 0.29171E+00 rms(prec ) = 0.29941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2413 15.4999 2.1924 2.1924 2.1168 1.5086 1.5086 1.0896 1.0896 0.7676 0.7676 0.6233 0.6233 0.5698 0.5698 0.5008 0.1133 0.2772 0.2772 0.3191 0.3191 0.2850 0.2850 0.2402 0.2402 0.2092 0.1992 0.1881 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59261350 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403940.33335558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26236262 PAW double counting = 61422.71304549 -59799.23763091 entropy T*S EENTRO = 0.00658749 eigenvalues EBANDS = -2422.21814755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74355550 eV energy without entropy = -413.75014299 energy(sigma->0) = -413.74575133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.1675895E+00 (-0.1061475E-02) number of electron 674.0000010 magnetization 6.1386323 augmentation part 200.0784160 magnetization 5.4047329 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.028641 electrons x Angstroem Tr[quadrupol] -14346.218815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.755951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24906E+00 rms(broyden)= 0.24906E+00 rms(prec ) = 0.25487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 15.4704 2.2974 2.2974 2.0448 1.5335 1.5335 1.1370 1.1370 0.7659 0.7659 0.6783 0.6783 0.6090 0.6090 0.6269 0.5758 0.1133 0.3771 0.2772 0.2772 0.3218 0.2981 0.2516 0.2357 0.1992 0.2090 0.2126 0.1876 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40825375 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403935.92135588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04707935 PAW double counting = 61437.08151329 -59813.78515465 entropy T*S EENTRO = 0.00477326 eigenvalues EBANDS = -2426.21722356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91114499 eV energy without entropy = -413.91591825 energy(sigma->0) = -413.91273607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.1757969E+00 (-0.1955386E-02) number of electron 674.0000010 magnetization 5.0182431 augmentation part 200.0933887 magnetization 4.1717477 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.030415 electrons x Angstroem Tr[quadrupol] -14346.036524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 0.621295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24837E+00 rms(broyden)= 0.24837E+00 rms(prec ) = 0.25824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 18.3633 2.3633 2.3633 1.8166 1.8166 1.6203 1.2497 1.2497 0.9119 0.9119 0.7230 0.7230 0.6139 0.6139 0.6032 0.6032 0.4098 0.1133 0.3527 0.2772 0.2772 0.3113 0.2735 0.2517 0.2354 0.2090 0.1992 0.1880 0.1842 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27359533 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403930.60867038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79342137 PAW double counting = 61480.98769362 -59858.13611233 entropy T*S EENTRO = 0.00851485 eigenvalues EBANDS = -2430.87635381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08694190 eV energy without entropy = -414.09545675 energy(sigma->0) = -414.08978019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11983 total energy-change (2. order) :-0.4532137E+00 (-0.3446051E-02) number of electron 674.0000010 magnetization 2.5612493 augmentation part 200.1547959 magnetization 1.9262686 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.055003 electrons x Angstroem Tr[quadrupol] -14345.698388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 2.928733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17679E+00 rms(broyden)= 0.17679E+00 rms(prec ) = 0.18860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 20.3698 2.2123 2.2123 2.0126 2.0126 1.4729 1.3255 1.3255 0.9494 0.9494 0.7623 0.7623 0.6166 0.6166 0.6127 0.6127 0.5369 0.1133 0.2772 0.2772 0.3632 0.3505 0.3090 0.2679 0.2507 0.2354 0.2090 0.1992 0.1879 0.1842 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58097146 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403907.99482627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04671927 PAW double counting = 61541.68906588 -59919.89876420 entropy T*S EENTRO = 0.00495801 eigenvalues EBANDS = -2454.43924925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54015564 eV energy without entropy = -414.54511365 energy(sigma->0) = -414.54180831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) :-0.5237748E+00 (-0.3081448E-02) number of electron 674.0000010 magnetization 1.2707283 augmentation part 200.1913965 magnetization 1.0652547 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.046324 electrons x Angstroem Tr[quadrupol] -14345.114093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.222691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10932E+00 rms(broyden)= 0.10932E+00 rms(prec ) = 0.11537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 21.3548 2.2419 2.2419 2.0625 2.0625 1.4379 1.4379 1.4051 1.0223 1.0223 0.8185 0.8185 0.6129 0.6129 0.6517 0.5879 0.5879 0.1133 0.4057 0.3706 0.2772 0.2772 0.3128 0.2990 0.2593 0.2517 0.2353 0.2090 0.1992 0.1879 0.1842 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87495490 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403889.08592205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39548768 PAW double counting = 61533.55437767 -59912.05316658 entropy T*S EENTRO = -0.00084265 eigenvalues EBANDS = -2471.21978881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06393039 eV energy without entropy = -415.06308774 energy(sigma->0) = -415.06364950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11466 total energy-change (2. order) :-0.5355801E+00 (-0.2485508E-02) number of electron 674.0000010 magnetization 1.4220128 augmentation part 200.2232132 magnetization 1.4557388 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.080720 electrons x Angstroem Tr[quadrupol] -14344.654780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction 4.057290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10232E+00 rms(broyden)= 0.10232E+00 rms(prec ) = 0.11446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 21.4896 2.3336 2.3336 1.9917 1.9917 1.4865 1.4865 1.3555 1.0556 1.0556 0.8290 0.8290 0.6887 0.6128 0.6128 0.5900 0.5900 0.4545 0.4094 0.1133 0.3514 0.2772 0.2772 0.3137 0.2776 0.2545 0.2355 0.2456 0.2090 0.1992 0.1879 0.1842 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70942622 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403868.26388356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75286237 PAW double counting = 61536.20513489 -59914.97579906 entropy T*S EENTRO = -0.00115274 eigenvalues EBANDS = -2494.49706805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59951048 eV energy without entropy = -415.59835774 energy(sigma->0) = -415.59912623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.2029669E+00 (-0.9605875E-03) number of electron 674.0000010 magnetization 1.7012258 augmentation part 200.2298234 magnetization 1.7020028 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.094871 electrons x Angstroem Tr[quadrupol] -14344.447431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 5.900767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92737E-01 rms(broyden)= 0.92736E-01 rms(prec ) = 0.10751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 21.7767 2.4665 2.4665 1.8040 1.8040 1.5600 1.5600 1.1004 1.1004 0.9948 0.8603 0.8603 0.8462 0.7250 0.7250 0.6143 0.6143 0.5581 0.4383 0.1133 0.3620 0.2772 0.2772 0.3150 0.2961 0.2630 0.2507 0.2354 0.2090 0.1992 0.1842 0.1879 0.1937 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55283120 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403860.21463322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53907633 PAW double counting = 61542.05645308 -59920.88005239 entropy T*S EENTRO = -0.00136532 eigenvalues EBANDS = -2504.32575655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80247742 eV energy without entropy = -415.80111210 energy(sigma->0) = -415.80202231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11385 total energy-change (2. order) :-0.5346353E-01 (-0.1457282E-02) number of electron 674.0000010 magnetization 1.1286340 augmentation part 200.2326832 magnetization 1.0649635 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.095371 electrons x Angstroem Tr[quadrupol] -14344.033260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction 6.216447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80206E-01 rms(broyden)= 0.80204E-01 rms(prec ) = 0.85856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 22.4888 2.4787 2.4787 1.8354 1.8354 1.6222 1.4095 1.4095 1.4021 0.9120 0.9120 0.8431 0.8431 0.7479 0.6128 0.6128 0.6016 0.6016 0.5369 0.1133 0.3606 0.3606 0.2772 0.2772 0.3140 0.2877 0.2548 0.2508 0.2354 0.2090 0.1992 0.1879 0.1842 0.1690 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.86850756 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403848.59623564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49090421 PAW double counting = 61546.46935003 -59925.27915433 entropy T*S EENTRO = -0.00126654 eigenvalues EBANDS = -2516.27901571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85594095 eV energy without entropy = -415.85467441 energy(sigma->0) = -415.85551877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11580 total energy-change (2. order) :-0.7948414E-01 (-0.1453922E-02) number of electron 674.0000010 magnetization 0.4168024 augmentation part 200.2373840 magnetization 0.4380856 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.096717 electrons x Angstroem Tr[quadrupol] -14343.526136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction 6.304176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60346E-01 rms(broyden)= 0.60345E-01 rms(prec ) = 0.62359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 22.9847 2.5843 2.5843 2.4363 1.9081 1.9081 1.3915 1.3915 0.9657 0.9657 0.9380 0.9380 0.8465 0.8465 0.6113 0.6113 0.6943 0.5911 0.5911 0.4210 0.1133 0.3709 0.2772 0.2772 0.3180 0.3081 0.2748 0.2537 0.2497 0.2355 0.2090 0.1992 0.1879 0.1842 0.1701 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95622932 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403833.44694378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40873269 PAW double counting = 61532.80606937 -59911.46162980 entropy T*S EENTRO = -0.00066005 eigenvalues EBANDS = -2531.66819229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93542509 eV energy without entropy = -415.93476504 energy(sigma->0) = -415.93520507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.1529119E+00 (-0.1278463E-02) number of electron 674.0000010 magnetization 0.7167982 augmentation part 200.2392327 magnetization 0.8427099 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.100292 electrons x Angstroem Tr[quadrupol] -14343.050442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 6.237959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62113E-01 rms(broyden)= 0.62112E-01 rms(prec ) = 0.64706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 22.9179 3.6091 2.4819 2.4819 1.9131 1.9131 1.4614 1.4614 1.1319 1.0405 1.0405 0.8704 0.8704 0.7619 0.7619 0.6133 0.6133 0.6160 0.6160 0.5180 0.1133 0.3887 0.3752 0.2772 0.2772 0.3157 0.3057 0.2718 0.2515 0.2355 0.2462 0.2090 0.1992 0.1879 0.1842 0.1700 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.88999143 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403818.98878856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24513924 PAW double counting = 61516.54198561 -59895.00017464 entropy T*S EENTRO = 0.00014059 eigenvalues EBANDS = -2546.24760013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08833701 eV energy without entropy = -416.08847760 energy(sigma->0) = -416.08838388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) :-0.1107988E+00 (-0.2029442E-02) number of electron 674.0000010 magnetization 0.9433863 augmentation part 200.2298498 magnetization 0.9511270 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.096043 electrons x Angstroem Tr[quadrupol] -14342.419481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 5.400578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50033E-01 rms(broyden)= 0.50032E-01 rms(prec ) = 0.55578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 22.9231 5.1267 2.1065 2.1065 1.8420 1.8420 1.8266 1.4887 1.4887 1.0365 1.0365 0.8926 0.8926 0.8463 0.8463 0.6129 0.6129 0.6467 0.5884 0.5884 0.4279 0.1133 0.3740 0.2772 0.2772 0.3352 0.3112 0.2966 0.2694 0.2355 0.2510 0.2466 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05263557 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403802.71875735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13709780 PAW double counting = 61519.95090483 -59898.26707904 entropy T*S EENTRO = 0.00014615 eigenvalues EBANDS = -2561.82505324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19913583 eV energy without entropy = -416.19928198 energy(sigma->0) = -416.19918455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.8647525E-01 (-0.1015642E-02) number of electron 674.0000010 magnetization 0.6410197 augmentation part 200.2243350 magnetization 0.5487556 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.088186 electrons x Angstroem Tr[quadrupol] -14341.978178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction 4.432555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53420E-01 rms(broyden)= 0.53419E-01 rms(prec ) = 0.62980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 23.1293 5.4548 2.2989 2.2989 1.8189 1.8189 1.9508 1.4329 1.4329 0.9897 0.9897 0.9044 0.9044 0.9018 0.9018 0.6124 0.6124 0.6870 0.5899 0.5899 0.4282 0.1133 0.3767 0.2772 0.2772 0.3216 0.3216 0.3168 0.3022 0.2653 0.2517 0.2356 0.2449 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08465457 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403791.14615798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02761145 PAW double counting = 61530.10873860 -59908.42501298 entropy T*S EENTRO = -0.00019628 eigenvalues EBANDS = -2572.40621791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28561108 eV energy without entropy = -416.28541480 energy(sigma->0) = -416.28554565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.5312905E-01 (-0.1953254E-03) number of electron 674.0000010 magnetization 0.3168065 augmentation part 200.2267228 magnetization 0.2573882 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.083476 electrons x Angstroem Tr[quadrupol] -14341.871229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 3.946742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37491E-01 rms(broyden)= 0.37491E-01 rms(prec ) = 0.43914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 23.3031 6.1454 2.4986 2.4986 1.8275 1.8275 1.7680 1.4117 1.4117 1.2009 1.2009 0.9246 0.9246 0.8548 0.8548 0.7943 0.6131 0.6131 0.6057 0.6057 0.5237 0.5237 0.1133 0.3925 0.3734 0.2772 0.2772 0.3189 0.3055 0.2810 0.2655 0.2512 0.2355 0.2455 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.59886484 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403787.75627725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94515837 PAW double counting = 61530.23767694 -59908.57353200 entropy T*S EENTRO = -0.00049207 eigenvalues EBANDS = -2575.26110840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33874013 eV energy without entropy = -416.33824806 energy(sigma->0) = -416.33857610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11122 total energy-change (2. order) :-0.6425081E-01 (-0.3033956E-03) number of electron 674.0000010 magnetization 0.1744732 augmentation part 200.2287411 magnetization 0.1529539 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.074734 electrons x Angstroem Tr[quadrupol] -14341.793100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 3.310448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25060E-01 rms(broyden)= 0.25059E-01 rms(prec ) = 0.27340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 23.2333 8.2273 2.4059 2.4059 2.0148 2.0148 1.8270 1.8270 1.4096 1.4096 1.1047 0.9413 0.9413 0.8551 0.8551 0.7994 0.6129 0.6129 0.6442 0.6121 0.6121 0.4993 0.1133 0.3901 0.3839 0.2772 0.2772 0.3364 0.3082 0.3027 0.2721 0.2355 0.2520 0.2520 0.2444 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96261206 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403785.75813778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86928787 PAW double counting = 61527.41206658 -59905.72077626 entropy T*S EENTRO = -0.00061010 eigenvalues EBANDS = -2576.63840275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40299094 eV energy without entropy = -416.40238084 energy(sigma->0) = -416.40278757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.9357157E-01 (-0.4385828E-03) number of electron 674.0000010 magnetization 0.1105970 augmentation part 200.2274649 magnetization 0.0934221 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.057526 electrons x Angstroem Tr[quadrupol] -14341.678320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 2.376539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13280E-01 rms(broyden)= 0.13279E-01 rms(prec ) = 0.14435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 23.1454 9.4888 2.4031 2.4031 2.3426 1.8214 1.8214 1.6798 1.4068 1.4068 1.3486 0.9538 0.9538 0.8650 0.8650 0.7732 0.7732 0.6127 0.6127 0.5990 0.5990 0.5794 0.4847 0.4072 0.1133 0.3680 0.2772 0.2772 0.3275 0.3078 0.2959 0.2691 0.2355 0.2518 0.2482 0.2433 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02876937 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403783.72756291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78207889 PAW double counting = 61528.94813303 -59907.23110276 entropy T*S EENTRO = -0.00050072 eigenvalues EBANDS = -2577.76734684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49656250 eV energy without entropy = -416.49606178 energy(sigma->0) = -416.49639560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10715 total energy-change (2. order) :-0.4131774E-01 (-0.7771208E-04) number of electron 674.0000010 magnetization -0.0692040 augmentation part 200.2260185 magnetization -0.0778263 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.050120 electrons x Angstroem Tr[quadrupol] -14341.654179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 1.921042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10497E-01 rms(broyden)= 0.10497E-01 rms(prec ) = 0.12145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 23.3229 10.2730 2.4656 2.4656 2.4930 1.8245 1.8245 1.4126 1.4126 1.5064 1.5064 0.9373 0.9373 0.8795 0.8795 0.8925 0.8925 0.6129 0.6129 0.6021 0.6021 0.5876 0.5876 0.4447 0.1133 0.3764 0.3706 0.2772 0.2772 0.3229 0.3074 0.2957 0.2696 0.2355 0.2513 0.2482 0.2433 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57329568 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403783.58086800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74675977 PAW double counting = 61530.28178976 -59908.57781690 entropy T*S EENTRO = -0.00048121 eigenvalues EBANDS = -2577.45152877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53788024 eV energy without entropy = -416.53739903 energy(sigma->0) = -416.53771983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10820 total energy-change (2. order) :-0.4296265E-01 (-0.5924192E-04) number of electron 674.0000010 magnetization -0.1483918 augmentation part 200.2269952 magnetization -0.1244574 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.043263 electrons x Angstroem Tr[quadrupol] -14341.665524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.658216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11642E-01 rms(broyden)= 0.11642E-01 rms(prec ) = 0.12101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 23.4537 10.7654 2.5171 2.5171 2.5482 1.8294 1.8294 1.6120 1.6120 1.4133 1.4133 0.9425 0.9425 0.8652 0.8652 0.9195 0.9195 0.8213 0.6128 0.6128 0.6055 0.6055 0.6174 0.4577 0.1133 0.3775 0.3775 0.2772 0.2772 0.3339 0.3158 0.3091 0.2914 0.2691 0.2514 0.2355 0.2479 0.2433 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31048811 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403783.90129039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70289956 PAW double counting = 61529.23009467 -59907.54820939 entropy T*S EENTRO = -0.00044022 eigenvalues EBANDS = -2576.84535467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58084289 eV energy without entropy = -416.58040266 energy(sigma->0) = -416.58069614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.3308851E-01 (-0.3213243E-04) number of electron 674.0000010 magnetization 0.0061796 augmentation part 200.2281089 magnetization 0.0454460 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.034482 electrons x Angstroem Tr[quadrupol] -14341.685635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.321660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10908E-01 rms(broyden)= 0.10907E-01 rms(prec ) = 0.11146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 23.3452 11.1811 2.7653 1.8279 1.8279 2.0258 1.5779 1.5779 1.1674 1.1674 1.1964 0.9413 0.9413 0.7712 0.6802 0.6802 0.6225 0.5151 0.5151 0.4974 0.4974 0.4070 0.3648 0.3375 0.1679 0.1692 0.1938 0.1938 0.1852 0.1875 0.2091 0.3085 0.3085 0.2890 0.2737 0.2737 0.2434 0.2459 0.2495 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.97395257 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403784.71324481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66914357 PAW double counting = 61528.69600559 -59907.04281624 entropy T*S EENTRO = -0.00049912 eigenvalues EBANDS = -2575.66744239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61393139 eV energy without entropy = -416.61343227 energy(sigma->0) = -416.61376502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10866 total energy-change (2. order) :-0.1057549E-01 (-0.2357284E-04) number of electron 674.0000010 magnetization 0.0327645 augmentation part 200.2262578 magnetization 0.0414479 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.029563 electrons x Angstroem Tr[quadrupol] -14341.691745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.044918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59620E-02 rms(broyden)= 0.59617E-02 rms(prec ) = 0.75736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 23.2938 11.6537 2.6673 2.3725 1.8283 1.8283 1.4951 1.4951 1.3454 1.3454 1.1850 1.1850 0.8980 0.8980 0.6766 0.6766 0.5942 0.5942 0.5121 0.5121 0.5000 0.4124 0.3716 0.3611 0.3337 0.1680 0.1693 0.1954 0.1954 0.1848 0.1878 0.2091 0.3077 0.2925 0.2806 0.2694 0.2694 0.2438 0.2465 0.2527 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69721949 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403785.60566915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66770101 PAW double counting = 61530.07121582 -59908.42673902 entropy T*S EENTRO = -0.00056506 eigenvalues EBANDS = -2574.49863942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62450689 eV energy without entropy = -416.62394182 energy(sigma->0) = -416.62431853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9306 total energy-change (2. order) :-0.1024595E-01 (-0.1074454E-04) number of electron 674.0000010 magnetization 0.0261035 augmentation part 200.2250831 magnetization 0.0268353 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.024133 electrons x Angstroem Tr[quadrupol] -14341.712761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.780999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44790E-02 rms(broyden)= 0.44788E-02 rms(prec ) = 0.56213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 23.3142 11.8431 2.6931 2.6931 1.8284 1.8284 1.9092 1.3460 1.3460 1.2050 1.2050 1.3335 0.9036 0.9036 0.6950 0.6950 0.5967 0.5967 0.5113 0.5113 0.5270 0.5270 0.4086 0.3672 0.3472 0.1680 0.1694 0.1959 0.1959 0.1847 0.1879 0.2091 0.3251 0.3022 0.3022 0.2686 0.2686 0.2659 0.2435 0.2534 0.2469 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43330901 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403786.71406196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66305330 PAW double counting = 61529.19649703 -59907.55046718 entropy T*S EENTRO = -0.00061453 eigenvalues EBANDS = -2573.13343795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63475283 eV energy without entropy = -416.63413830 energy(sigma->0) = -416.63454799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8286 total energy-change (2. order) :-0.3214438E-02 (-0.4181221E-05) number of electron 674.0000010 magnetization 0.0004854 augmentation part 200.2247609 magnetization 0.0010642 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.021686 electrons x Angstroem Tr[quadrupol] -14341.727079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.701794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30344E-02 rms(broyden)= 0.30341E-02 rms(prec ) = 0.34026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5218 23.3452 11.9420 2.9232 2.9232 1.8333 1.8333 2.0534 1.3985 1.3985 1.2042 1.2042 0.9245 0.9245 0.9759 0.9759 0.6746 0.6746 0.5130 0.5130 0.5840 0.5840 0.5561 0.4142 0.3754 0.3607 0.3321 0.1680 0.1694 0.1949 0.1949 0.1846 0.1880 0.2089 0.3078 0.3078 0.2894 0.2672 0.2672 0.2595 0.2430 0.2525 0.2466 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35410751 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403787.33264532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66272485 PAW double counting = 61528.28510243 -59906.63484555 entropy T*S EENTRO = -0.00061220 eigenvalues EBANDS = -2572.44276844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63796727 eV energy without entropy = -416.63735507 energy(sigma->0) = -416.63776321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7551 total energy-change (2. order) :-0.1869218E-02 (-0.2576999E-05) number of electron 674.0000010 magnetization -0.0093833 augmentation part 200.2248940 magnetization -0.0047486 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.018827 electrons x Angstroem Tr[quadrupol] -14341.737918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.553107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18332E-02 rms(broyden)= 0.18329E-02 rms(prec ) = 0.20051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 23.3520 11.9976 3.5480 2.6873 2.0585 1.8216 1.8216 1.4605 1.4605 1.1803 1.1803 1.1964 1.1964 0.8920 0.8920 0.6989 0.6989 0.5972 0.5972 0.5098 0.5098 0.5321 0.5130 0.4064 0.3709 0.3587 0.3335 0.1680 0.1694 0.1953 0.1953 0.1846 0.1880 0.2090 0.3024 0.3024 0.2857 0.2687 0.2687 0.2590 0.2432 0.2521 0.2463 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20542341 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403787.90740631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66318601 PAW double counting = 61527.23259667 -59905.57786339 entropy T*S EENTRO = -0.00060790 eigenvalues EBANDS = -2571.72613444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63983649 eV energy without entropy = -416.63922859 energy(sigma->0) = -416.63963386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6721 total energy-change (2. order) :-0.7681273E-03 (-0.1073094E-05) number of electron 674.0000010 magnetization -0.0114608 augmentation part 200.2250147 magnetization -0.0057280 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.017035 electrons x Angstroem Tr[quadrupol] -14341.741280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.449628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16462E-02 rms(broyden)= 0.16459E-02 rms(prec ) = 0.17901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4445 18.9121 11.8465 2.8084 2.5310 2.0062 1.8427 1.8427 1.3275 1.3275 0.8523 0.8523 1.0404 0.8684 0.8684 0.6349 0.6349 0.5882 0.5882 0.5220 0.5220 0.4923 0.1187 0.4004 0.3755 0.3430 0.3300 0.1682 0.1701 0.2066 0.1876 0.1840 0.3091 0.2953 0.2337 0.2777 0.2719 0.2584 0.2429 0.2491 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10194689 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.22682953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66388355 PAW double counting = 61526.88760434 -59905.23056564 entropy T*S EENTRO = -0.00059905 eigenvalues EBANDS = -2571.30701463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64060462 eV energy without entropy = -416.64000557 energy(sigma->0) = -416.64040493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6702 total energy-change (2. order) :-0.5838964E-03 (-0.7784290E-06) number of electron 674.0000010 magnetization -0.0017784 augmentation part 200.2251126 magnetization 0.0032998 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.015717 electrons x Angstroem Tr[quadrupol] -14341.733700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.274156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14278E-02 rms(broyden)= 0.14274E-02 rms(prec ) = 0.16483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 19.0738 11.9558 3.2691 2.6092 2.0319 1.5772 1.5772 1.4732 1.4732 1.3357 0.8765 0.8765 0.8521 0.8521 0.7935 0.6685 0.5932 0.5932 0.5849 0.5176 0.5176 0.1019 0.3948 0.3823 0.3823 0.3446 0.1682 0.1700 0.1876 0.1840 0.2069 0.3168 0.3066 0.2950 0.2336 0.2741 0.2689 0.2587 0.2428 0.2488 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92647560 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.35977708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66443109 PAW double counting = 61526.83296397 -59905.17373475 entropy T*S EENTRO = -0.00057951 eigenvalues EBANDS = -2571.00193728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64118851 eV energy without entropy = -416.64060900 energy(sigma->0) = -416.64099534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6614 total energy-change (2. order) :-0.4335623E-03 (-0.6218268E-06) number of electron 674.0000010 magnetization -0.0022219 augmentation part 200.2249365 magnetization 0.0002542 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.014859 electrons x Angstroem Tr[quadrupol] -14341.732533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.170530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79636E-03 rms(broyden)= 0.79568E-03 rms(prec ) = 0.85890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 19.0776 11.9761 3.4941 2.5961 1.9379 1.9379 1.6014 1.6014 1.3884 1.3884 0.8588 0.8588 0.9069 0.9069 0.8187 0.6164 0.6164 0.6335 0.6335 0.5083 0.5083 0.1240 0.4252 0.3797 0.3797 0.3687 0.3450 0.1682 0.1698 0.1870 0.1841 0.2072 0.3135 0.3068 0.2945 0.2343 0.2748 0.2691 0.2597 0.2428 0.2497 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82285052 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.62843666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66552022 PAW double counting = 61527.05692499 -59905.39862170 entropy T*S EENTRO = -0.00058031 eigenvalues EBANDS = -2570.63024858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64162208 eV energy without entropy = -416.64104176 energy(sigma->0) = -416.64142864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5500 total energy-change (2. order) :-0.3059039E-03 (-0.4002216E-06) number of electron 674.0000010 magnetization 0.0001542 augmentation part 200.2248547 magnetization 0.0024080 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.012466 electrons x Angstroem Tr[quadrupol] -14341.758803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.663753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20131E-02 rms(broyden)= 0.20127E-02 rms(prec ) = 0.28613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 19.3508 11.9959 3.6710 2.6020 2.0333 2.0333 1.5830 1.5830 1.4374 1.4374 0.8755 0.8755 0.9503 0.9503 0.8725 0.6098 0.6098 0.6504 0.6504 0.5937 0.0457 0.4978 0.4978 0.4118 0.3706 0.3706 0.3630 0.3438 0.1699 0.1681 0.1879 0.1839 0.2071 0.3147 0.3067 0.2953 0.2329 0.2748 0.2696 0.2604 0.2480 0.2428 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31607565 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.75651798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66589575 PAW double counting = 61527.24111678 -59905.58368221 entropy T*S EENTRO = -0.00059031 eigenvalues EBANDS = -2570.99519510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64192798 eV energy without entropy = -416.64133766 energy(sigma->0) = -416.64173121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4607 total energy-change (2. order) :-0.1695381E-03 (-0.2140382E-06) number of electron 674.0000010 magnetization 0.0007387 augmentation part 200.2247320 magnetization 0.0022556 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.011208 electrons x Angstroem Tr[quadrupol] -14341.769874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.797429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16125E-02 rms(broyden)= 0.16122E-02 rms(prec ) = 0.23627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 19.7128 11.9992 3.8818 2.6006 2.1682 2.0569 1.6533 1.6533 1.4263 1.4263 1.0894 0.8655 0.8655 0.8989 0.8989 0.6801 0.6801 0.6082 0.6082 0.6191 0.0543 0.5552 0.4607 0.4293 0.4100 0.4100 0.3703 0.1699 0.1681 0.1839 0.1878 0.2073 0.3394 0.3330 0.3144 0.3071 0.2954 0.2302 0.2587 0.2691 0.2426 0.2480 0.2466 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44975232 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.85930725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66621268 PAW double counting = 61527.31645638 -59905.65950519 entropy T*S EENTRO = -0.00059192 eigenvalues EBANDS = -2571.02608399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64209752 eV energy without entropy = -416.64150559 energy(sigma->0) = -416.64190021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3938 total energy-change (2. order) :-0.1358195E-03 (-0.1047955E-06) number of electron 674.0000010 magnetization -0.0067552 augmentation part 200.2247217 magnetization -0.0055893 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.010889 electrons x Angstroem Tr[quadrupol] -14341.775648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.872167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70075E-03 rms(broyden)= 0.69995E-03 rms(prec ) = 0.94094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 14.3130 11.7123 4.0769 2.5958 2.1541 1.9424 1.5602 1.5602 1.2536 0.8899 0.8899 0.9519 0.9519 0.7088 0.7088 0.0334 0.6482 0.6482 0.5755 0.5755 0.5190 0.4084 0.4084 0.4081 0.3807 0.1699 0.1681 0.1839 0.1876 0.3408 0.3192 0.3072 0.3001 0.2872 0.2347 0.2725 0.2671 0.2416 0.2470 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52449107 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.90258406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66629740 PAW double counting = 61527.30163485 -59905.64473433 entropy T*S EENTRO = -0.00058839 eigenvalues EBANDS = -2571.05771933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64223334 eV energy without entropy = -416.64164494 energy(sigma->0) = -416.64203720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5099 total energy-change (2. order) :-0.1633013E-03 (-0.1491356E-06) number of electron 674.0000010 magnetization -0.0086862 augmentation part 200.2248523 magnetization -0.0056218 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.011045 electrons x Angstroem Tr[quadrupol] -14341.777384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.917678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73427E-03 rms(broyden)= 0.73347E-03 rms(prec ) = 0.88700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 14.4317 11.7623 4.2716 2.5735 2.1851 2.1851 1.6139 1.6139 1.2418 0.8891 0.8891 0.9716 0.9716 0.7198 0.7198 0.6523 0.6523 0.6109 0.5934 0.5934 0.0243 0.4175 0.4175 0.4061 0.3801 0.1699 0.1681 0.1839 0.1876 0.3576 0.3455 0.3132 0.3076 0.2950 0.2346 0.2724 0.2683 0.2631 0.2412 0.2478 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57000170 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.92992057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66610351 PAW double counting = 61527.23021940 -59905.57388846 entropy T*S EENTRO = -0.00057965 eigenvalues EBANDS = -2571.07530201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64239664 eV energy without entropy = -416.64181698 energy(sigma->0) = -416.64220342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3758 total energy-change (2. order) :-0.1832099E-03 (-0.6194934E-07) number of electron 674.0000010 magnetization -0.0069159 augmentation part 200.2248131 magnetization -0.0037502 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.011138 electrons x Angstroem Tr[quadrupol] -14341.774095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.892155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97538E-03 rms(broyden)= 0.97483E-03 rms(prec ) = 0.12859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 14.4579 11.8302 4.3240 2.6463 2.3422 2.2535 1.6523 1.6523 1.2283 1.0379 0.9419 0.9419 0.7965 0.7965 0.7328 0.7328 0.7213 0.6103 0.6103 0.0217 0.5797 0.4297 0.4297 0.4197 0.3998 0.1699 0.1681 0.1840 0.1876 0.3742 0.3453 0.3453 0.3132 0.3074 0.2949 0.2346 0.2737 0.2666 0.2599 0.2412 0.2457 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54447844 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.96628619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66609743 PAW double counting = 61527.30067417 -59905.64470396 entropy T*S EENTRO = -0.00058336 eigenvalues EBANDS = -2571.01322583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64257985 eV energy without entropy = -416.64199649 energy(sigma->0) = -416.64238539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.9733593E-04 (-0.1903293E-07) number of electron 674.0000010 magnetization -0.0032778 augmentation part 200.2248007 magnetization -0.0006348 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.011225 electrons x Angstroem Tr[quadrupol] -14341.769448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.865625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72932E-03 rms(broyden)= 0.72860E-03 rms(prec ) = 0.94414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 14.3499 11.9473 4.3106 2.7957 2.5668 2.2077 1.5914 1.5914 1.2379 1.0559 1.0559 0.8788 0.8788 0.9221 0.7597 0.7597 0.7137 0.0225 0.6205 0.6205 0.5974 0.5006 0.4109 0.4109 0.4001 0.4001 0.3791 0.1681 0.1699 0.1837 0.1875 0.3402 0.3154 0.3154 0.3085 0.2955 0.2346 0.2733 0.2665 0.2410 0.2456 0.2479 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51794844 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.95261688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66600698 PAW double counting = 61527.34004367 -59905.68402217 entropy T*S EENTRO = -0.00058356 eigenvalues EBANDS = -2571.00042312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64267718 eV energy without entropy = -416.64209363 energy(sigma->0) = -416.64248266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3054 total energy-change (2. order) :-0.9523289E-04 (-0.3553131E-07) number of electron 674.0000010 magnetization -0.0007243 augmentation part 200.2247718 magnetization 0.0008893 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.011270 electrons x Angstroem Tr[quadrupol] -14341.764509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.835492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37716E-03 rms(broyden)= 0.37575E-03 rms(prec ) = 0.44137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 14.3930 11.9332 4.5497 2.8576 2.6759 2.1982 1.6124 1.6124 1.2988 1.0688 1.0688 0.8924 0.8924 0.7495 0.7495 0.8217 0.8217 0.0221 0.7123 0.6012 0.6012 0.5890 0.4996 0.4206 0.4129 0.4006 0.1699 0.1681 0.1835 0.1871 0.3798 0.3441 0.3441 0.3189 0.3082 0.2958 0.2334 0.2334 0.2457 0.2476 0.2563 0.2737 0.2695 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48781520 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.93955574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66598108 PAW double counting = 61527.35720053 -59905.70100097 entropy T*S EENTRO = -0.00058390 eigenvalues EBANDS = -2570.98359806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64277242 eV energy without entropy = -416.64218851 energy(sigma->0) = -416.64257778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3739 total energy-change (2. order) :-0.1407055E-03 (-0.6354307E-07) number of electron 674.0000010 magnetization -0.0019817 augmentation part 200.2247097 magnetization -0.0011502 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.011376 electrons x Angstroem Tr[quadrupol] -14341.758413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.775437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40356E-03 rms(broyden)= 0.40225E-03 rms(prec ) = 0.53040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 11.7020 4.3190 4.3190 2.6294 2.3018 2.3018 1.9988 1.3060 1.2237 1.2237 0.8855 0.8855 0.9298 0.9298 0.7183 0.0178 0.6518 0.4909 0.4909 0.5593 0.4337 0.4337 0.4137 0.3982 0.3875 0.1681 0.1700 0.3425 0.1865 0.1993 0.3190 0.3033 0.2935 0.2780 0.2705 0.2417 0.2453 0.2519 0.2567 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42776059 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.96286068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66603964 PAW double counting = 61527.33500771 -59905.67869931 entropy T*S EENTRO = -0.00058466 eigenvalues EBANDS = -2570.90054586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64291312 eV energy without entropy = -416.64232846 energy(sigma->0) = -416.64271823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3547 total energy-change (2. order) :-0.1623177E-03 (-0.7513043E-07) number of electron 674.0000010 magnetization -0.0021686 augmentation part 200.2247065 magnetization -0.0012635 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.011515 electrons x Angstroem Tr[quadrupol] -14341.751260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.716194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29988E-03 rms(broyden)= 0.29812E-03 rms(prec ) = 0.36313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 11.7806 4.7603 4.7603 2.9889 2.2480 2.2480 2.0716 1.5277 1.2083 1.2083 0.8833 0.8833 0.9338 0.9338 0.7686 0.0193 0.6384 0.5031 0.5031 0.5971 0.4331 0.4331 0.4195 0.3982 0.3982 0.3807 0.1681 0.1699 0.1866 0.1804 0.3434 0.3091 0.2990 0.2768 0.2768 0.2690 0.2392 0.2570 0.2541 0.2449 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36851748 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.94589252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66578785 PAW double counting = 61527.25836409 -59905.60190088 entropy T*S EENTRO = -0.00058518 eigenvalues EBANDS = -2570.85833572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64307544 eV energy without entropy = -416.64249026 energy(sigma->0) = -416.64288038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.9531549E-04 (-0.5572251E-07) number of electron 674.0000010 magnetization -0.0010850 augmentation part 200.2247178 magnetization -0.0002909 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.011624 electrons x Angstroem Tr[quadrupol] -14341.745118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.653641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27155E-03 rms(broyden)= 0.26960E-03 rms(prec ) = 0.33235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 11.7948 4.9244 4.4897 3.1796 2.3928 2.3928 2.0766 1.5045 1.1938 1.1938 0.8858 0.8858 0.9275 0.9275 0.7834 0.0196 0.6429 0.5712 0.5111 0.5111 0.4788 0.4788 0.4152 0.4152 0.4187 0.3805 0.3441 0.1680 0.1698 0.1765 0.1868 0.2110 0.3216 0.3003 0.2981 0.2778 0.2410 0.2709 0.2602 0.2588 0.2459 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30596447 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.93151768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66564214 PAW double counting = 61527.23100909 -59905.57448528 entropy T*S EENTRO = -0.00058458 eigenvalues EBANDS = -2570.81016837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64317076 eV energy without entropy = -416.64258618 energy(sigma->0) = -416.64297590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2942 total energy-change (2. order) :-0.5039093E-04 (-0.3210698E-07) number of electron 674.0000010 magnetization -0.0005862 augmentation part 200.2247144 magnetization -0.0001158 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.011691 electrons x Angstroem Tr[quadrupol] -14341.741799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.622487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22415E-03 rms(broyden)= 0.22179E-03 rms(prec ) = 0.30088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 11.8071 5.8866 4.0156 3.4218 2.4799 2.4799 2.0894 1.4955 1.1594 1.1225 1.1225 0.8897 0.8897 0.9655 0.9655 0.7358 0.0195 0.6351 0.6351 0.5117 0.5117 0.4587 0.4587 0.4079 0.4079 0.4211 0.3816 0.1682 0.1692 0.1757 0.1787 0.1863 0.3442 0.3132 0.2985 0.2985 0.2770 0.2708 0.2608 0.2579 0.2419 0.2503 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27480982 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.92214308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66558987 PAW double counting = 61527.22811380 -59905.57157372 entropy T*S EENTRO = -0.00058437 eigenvalues EBANDS = -2570.78840292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64322115 eV energy without entropy = -416.64263677 energy(sigma->0) = -416.64302635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3473 total energy-change (2. order) :-0.6033546E-04 (-0.6339657E-07) number of electron 674.0000010 magnetization -0.0008772 augmentation part 200.2247154 magnetization -0.0006231 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.011758 electrons x Angstroem Tr[quadrupol] -14341.735983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.555906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10035E-03 rms(broyden)= 0.94957E-04 rms(prec ) = 0.11149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 11.8477 6.6063 4.1246 3.5068 2.5471 2.5471 2.0990 1.4381 1.4258 1.3068 1.2144 0.8910 0.8910 0.9123 0.9123 0.7621 0.0195 0.5749 0.5749 0.6413 0.5567 0.5567 0.4329 0.4329 0.4027 0.4027 0.3857 0.1685 0.1685 0.1739 0.1739 0.1863 0.3648 0.3399 0.3131 0.2958 0.2958 0.2769 0.2706 0.2603 0.2572 0.2422 0.2504 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20822905 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.90152982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66545698 PAW double counting = 61527.23096061 -59905.57440806 entropy T*S EENTRO = -0.00058474 eigenvalues EBANDS = -2570.74237495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64328148 eV energy without entropy = -416.64269674 energy(sigma->0) = -416.64308657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3370 total energy-change (2. order) :-0.3899854E-04 (-0.5951344E-07) number of electron 674.0000010 magnetization -0.0002888 augmentation part 200.2247262 magnetization -0.0000175 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.011900 electrons x Angstroem Tr[quadrupol] -14341.720008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.278593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86389E-04 rms(broyden)= 0.80077E-04 rms(prec ) = 0.92419E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 11.7413 6.9047 5.6082 3.4948 2.2670 2.1645 2.1645 1.6114 1.1372 1.0049 1.0049 0.8294 0.8294 0.8389 0.6884 0.0193 0.6448 0.5923 0.4400 0.4400 0.5017 0.4770 0.3862 0.3647 0.3647 0.3586 0.1679 0.1697 0.1769 0.1769 0.3094 0.3088 0.2987 0.2883 0.2812 0.2388 0.2680 0.2455 0.2512 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93091561 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.88225249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66533132 PAW double counting = 61527.23643910 -59905.57989665 entropy T*S EENTRO = -0.00058441 eigenvalues EBANDS = -2570.48424242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64332048 eV energy without entropy = -416.64273607 energy(sigma->0) = -416.64312568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2429 total energy-change (2. order) :-0.1120583E-04 (-0.9312694E-08) number of electron 674.0000010 magnetization -0.0002233 augmentation part 200.2247093 magnetization -0.0000964 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.011855 electrons x Angstroem Tr[quadrupol] -14341.714535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.171416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53919E-04 rms(broyden)= 0.43088E-04 rms(prec ) = 0.48155E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 11.7750 7.5550 5.6199 3.6123 2.4598 2.1793 2.1793 1.7225 1.1321 1.0002 1.0002 0.8451 0.8451 0.8492 0.7368 0.0194 0.6614 0.6440 0.6111 0.5078 0.4370 0.4370 0.3909 0.3793 0.3661 0.3661 0.1679 0.1697 0.1769 0.1769 0.3385 0.2306 0.3141 0.2963 0.2963 0.2807 0.2694 0.2456 0.2509 0.2574 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82373858 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.88840615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66536631 PAW double counting = 61527.25016550 -59905.59366642 entropy T*S EENTRO = -0.00058557 eigenvalues EBANDS = -2570.37091338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64333169 eV energy without entropy = -416.64274612 energy(sigma->0) = -416.64313650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2653 total energy-change (2. order) :-0.1085758E-04 (-0.1922226E-07) number of electron 674.0000010 magnetization -0.0002667 augmentation part 200.2247079 magnetization -0.0001849 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.011772 electrons x Angstroem Tr[quadrupol] -14341.712236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.135092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11432E-03 rms(broyden)= 0.10962E-03 rms(prec ) = 0.15874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 11.7786 7.9434 5.6440 3.6084 2.5748 2.1468 2.1468 1.8680 1.1334 1.0584 0.9974 0.9974 0.8626 0.8626 0.8386 0.6770 0.0221 0.6416 0.6067 0.5270 0.4290 0.4290 0.4372 0.3856 0.3667 0.3667 0.1678 0.1699 0.1787 0.1787 0.2041 0.3375 0.3375 0.3140 0.2960 0.2960 0.2793 0.2694 0.2448 0.2504 0.2589 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78741546 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.88036996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66533555 PAW double counting = 61527.25061678 -59905.59402992 entropy T*S EENTRO = -0.00058563 eigenvalues EBANDS = -2570.34269427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64334254 eV energy without entropy = -416.64275691 energy(sigma->0) = -416.64314733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2311 total energy-change (2. order) :-0.3853464E-05 (-0.7919061E-08) number of electron 674.0000010 magnetization -0.0002667 augmentation part 200.2247079 magnetization -0.0001849 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.011764 electrons x Angstroem Tr[quadrupol] -14341.712151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.135005 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78732806 Ewald energy TEWEN = 353910.52033614 -Hartree energ DENC = -403788.87974556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66533852 PAW double counting = 61527.24974744 -59905.59311227 entropy T*S EENTRO = -0.00058544 eigenvalues EBANDS = -2570.34328659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64334640 eV energy without entropy = -416.64276096 energy(sigma->0) = -416.64315125 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71712 E6 (eV) : -19.9441 E8 (eV) : -17.7731 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389397.63453388837.63783************ -354.51599 -205.92855 -23.34218 Hartree399639.56118399219.86532************ -240.09941 -174.90906 14.74550 E(xc) -2991.00040 -2991.33475 -3009.14666 -0.44780 -0.17736 -0.18822 Local ************************807245.58722 573.54676 381.86762 3.28033 n-local 307.78840 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-.521E-04 -.558E-04 0.459E-03 ----------------------------------------------------------------------------------------------- -.563E+02 -.145E+02 0.143E+02 -.199E-12 -.711E-13 -.209E-10 0.563E+02 0.145E+02 -.142E+02 0.611E-04 -.282E-03 -.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00023 6.36600 0.02114 0.002675 -0.003129 -0.002783 9.61724 8.76686 0.01679 0.004138 -0.001174 0.007620 8.23135 6.36699 0.02390 -0.000595 -0.003023 -0.013788 6.84346 8.76681 0.03082 -0.000146 -0.000804 -0.005760 12.38463 3.96453 0.02174 0.004791 -0.001769 -0.004055 11.00215 1.56213 0.03172 0.001271 0.000056 0.000627 9.61670 3.96477 0.02579 -0.000081 -0.002120 -0.010159 2.68689 1.56418 0.01924 -0.001720 0.004168 -0.004467 15.15889 8.76651 0.03519 0.003560 -0.001429 0.001132 13.77057 6.36790 0.01838 0.003931 -0.002155 -0.001883 12.38555 8.76629 0.02387 0.002858 0.000139 0.007647 5.45799 6.36689 0.02031 0.002066 -0.004568 -0.009028 8.22974 1.56263 0.02807 0.000725 0.002129 -0.001493 6.84611 3.96371 0.02334 -0.001597 0.001717 -0.004613 5.45875 1.56294 0.02517 0.002215 0.000509 -0.004473 4.07181 3.96403 0.01631 0.002713 0.001028 -0.011203 12.38577 7.16074 2.31833 0.002091 -0.004232 -0.003518 11.00117 4.75657 2.32072 -0.002554 -0.002435 -0.011328 9.61671 7.16363 2.31659 -0.005640 -0.000660 -0.003671 13.77078 4.75918 2.30591 0.008328 0.000541 0.003564 11.00170 9.56012 2.32406 -0.002278 -0.000963 0.002689 4.07352 2.35912 2.31572 -0.007541 -0.003453 -0.019105 8.23304 9.56378 2.31656 -0.005166 0.000562 -0.005556 12.38892 2.35439 2.32108 0.002325 0.002059 0.000993 8.23047 4.75950 2.31675 -0.005671 0.003969 -0.003419 6.84138 7.15981 2.31965 0.001968 0.001037 0.001758 5.45686 4.75735 2.30838 -0.001524 0.007365 0.003813 15.15902 7.15813 2.32106 0.005076 -0.004439 0.002153 9.61783 2.35360 2.32410 0.000957 0.001228 -0.004444 13.77141 9.55941 2.32851 0.004991 -0.001233 -0.002996 6.84443 2.35758 2.32262 -0.003234 -0.001401 -0.007983 16.54529 9.55163 2.33938 0.001918 -0.006041 0.001671 5.45925 3.14829 4.57089 -0.009766 -0.000411 -0.027845 4.06607 5.54920 4.55460 0.009816 0.003521 0.008127 2.67666 3.14849 4.56696 0.008859 0.003599 -0.002837 12.38094 5.54853 4.56892 0.000677 -0.001017 -0.013344 6.84514 0.75410 4.58760 0.001677 0.002491 -0.013728 10.99977 7.95436 4.58246 0.000099 -0.002078 -0.014924 4.07017 0.75619 4.58159 -0.002639 -0.006323 -0.014287 13.77172 7.96004 4.57908 -0.002974 -0.009181 -0.002817 9.61870 5.55048 4.57094 -0.016243 0.001779 0.000751 8.24011 3.14841 4.57427 -0.012542 0.008372 0.002372 6.84148 5.55232 4.56263 -0.001347 -0.004236 0.029058 11.00088 3.14332 4.58367 -0.018065 0.017850 -0.001756 8.22852 7.96724 4.56807 0.002052 -0.031697 0.013122 1.29614 0.75050 4.58851 -0.000912 -0.006607 -0.015969 5.45721 7.94306 4.60279 -0.000610 -0.020628 0.008164 9.61722 0.74837 4.59390 -0.005616 0.001220 -0.010728 6.84827 3.92984 6.84740 0.020532 0.005478 0.032032 5.45267 1.53878 6.88397 0.016117 0.020653 -0.018854 4.04579 3.92715 6.82995 0.027668 -0.026173 -0.021011 8.22864 1.54239 6.89188 -0.005453 0.014970 -0.006175 5.45069 6.33607 6.86822 -0.010103 -0.036104 0.050307 15.15025 8.74956 6.89575 -0.001606 -0.000331 -0.009513 13.74980 6.35311 6.84015 -0.008049 -0.002616 0.001087 12.38150 8.75099 6.88734 -0.004763 0.004170 -0.014673 2.67550 1.54021 6.88342 0.002857 -0.005897 -0.017092 12.37439 3.94526 6.87757 -0.009320 -0.002312 -0.017699 10.99565 1.54455 6.89594 -0.010963 0.006906 -0.025279 9.61891 3.94488 6.88627 -0.051072 0.006836 0.035020 9.61324 8.75233 6.88228 -0.012717 -0.022334 -0.026804 8.24068 6.36105 6.83655 -0.032635 -0.085337 0.123551 6.84409 8.75245 6.89058 0.005325 -0.020169 -0.028036 10.99795 6.35085 6.88090 -0.010381 -0.010347 -0.032253 8.39888 3.47283 9.57457 0.462793 -0.846157 1.056383 8.13826 5.29299 8.81222 0.359308 -0.492994 0.867114 5.51695 4.86810 9.61941 -0.136773 0.273726 0.148323 4.73804 6.22481 9.60700 -0.017007 0.044410 0.197269 7.83196 5.40410 9.79091 -0.591771 1.579020 0.479881 4.77319 5.35136 9.17869 0.101248 0.025953 -0.142010 8.59976 3.32343 10.56444 -0.812220 -0.482852 -0.721461 6.31320 4.47442 11.33475 -0.842193 -1.007989 0.468310 7.75039 4.55623 11.24947 1.587860 1.121360 -2.219718 ----------------------------------------------------------------------------------- total drift: -0.000371 -0.000039 -0.002398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3604701136 eV energy without entropy= -454.3598846750 energy(sigma->0) = -454.36027497 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.793 51 0.369 0.213 7.211 7.793 52 0.376 0.215 7.202 7.793 53 0.359 0.216 7.200 7.776 54 0.374 0.212 7.207 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.206 7.800 61 0.376 0.215 7.202 7.792 62 0.381 0.224 7.211 7.815 63 0.374 0.212 7.206 7.791 64 0.375 0.215 7.203 7.792 65 1.110 0.590 0.328 2.028 66 1.078 0.635 0.305 2.018 67 1.142 0.643 0.343 2.128 68 1.177 0.628 0.353 2.158 69 0.148 0.638 0.000 0.786 70 0.147 0.639 0.000 0.787 71 0.152 0.629 0.000 0.781 72 0.154 0.629 0.000 0.783 73 0.524 0.664 0.101 1.289 -------------------------------------------------- tot 29.31 21.30 462.27 512.88 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): 5903.216 User time (sec): 4788.486 System time (sec): 1114.730 Elapsed time (sec): 5907.612 Maximum memory used (kb): 215200. Average memory used (kb): N/A Minor page faults: 201657 Major page faults: 0 Voluntary context switches: 3264