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 2024.09.29 06:06:20 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 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 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 4 2.77 5 2.77 23 2.80 24 2.80 22 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 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 39 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 48 2.77 40 2.77 34 2.77 46 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.76 52 2.76 50 2.77 33 2.77 42 2.78 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 63 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.78 66 2.78 44 2.79 62 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.12 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79 60 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.534 0.414 0.328- 69 0.97 71 1.58 66 1.68 66 0.455 0.568 0.300- 69 1.01 65 1.68 62 2.12 49 2.76 60 2.78 67 0.246 0.508 0.329- 70 0.98 68 1.54 68 0.104 0.643 0.329- 70 0.97 67 1.54 69 0.449 0.503 0.323- 65 0.97 66 1.01 70 0.151 0.547 0.318- 68 0.97 67 0.98 71 0.599 0.344 0.376- 65 1.58 72 0.341 0.470 0.395- 73 0.476 0.459 0.398- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660821440 0.663031200 0.000677150 0.411053430 0.913038990 0.000550430 0.410981990 0.663107360 0.000644580 0.160796670 0.913098110 0.000889020 0.910812560 0.412917800 0.000714900 0.911145130 0.162719440 0.001045670 0.661054720 0.412896930 0.000758920 0.161004690 0.163031810 0.000739070 0.910864380 0.913021670 0.001057730 0.910589030 0.663182760 0.000565250 0.660801550 0.912970810 0.000780760 0.160832230 0.663072720 0.000545310 0.661039030 0.162723450 0.000909280 0.411140850 0.412808030 0.000686590 0.411067140 0.162806200 0.000883490 0.160975860 0.412851960 0.000559280 0.744418180 0.745844320 0.079768040 0.744742170 0.495524870 0.079740770 0.494488200 0.746156330 0.079635620 0.994469640 0.495800640 0.079435950 0.494614010 0.995758560 0.079967980 0.244797890 0.245993710 0.079837680 0.244623890 0.996273170 0.079664590 0.995025860 0.245618630 0.079932730 0.494620660 0.495798760 0.079541260 0.244352330 0.745866150 0.079605590 0.244534090 0.495674310 0.079398480 0.994578030 0.745633920 0.079727440 0.744925340 0.245366480 0.079894050 0.744436940 0.995751760 0.080068380 0.494622940 0.245704070 0.079905550 0.994908600 0.995198850 0.080336400 0.328378510 0.328382550 0.157403790 0.077850680 0.578371260 0.156731930 0.077985160 0.328378380 0.157464250 0.827943830 0.578150840 0.157244870 0.578114830 0.078788340 0.157866690 0.577985310 0.828773090 0.157652410 0.327871820 0.079034880 0.157706470 0.827736080 0.829240790 0.157523990 0.578723620 0.578384010 0.157092120 0.579108830 0.328247650 0.157305700 0.328187760 0.578614420 0.156756210 0.828837490 0.327700740 0.157581140 0.327267140 0.830320330 0.156974190 0.077989260 0.078665450 0.157847000 0.078323090 0.828204990 0.157937200 0.828373900 0.078390680 0.157990310 0.412413880 0.410286290 0.235425490 0.411676240 0.160834370 0.236985780 0.160346480 0.410534610 0.235521740 0.661801600 0.161277780 0.237091760 0.161366310 0.661409580 0.235582540 0.910983970 0.911751890 0.237212910 0.909423390 0.662372180 0.235499610 0.661123430 0.911893090 0.237024230 0.161247460 0.160984960 0.236982110 0.910828050 0.411407460 0.236709330 0.911433280 0.161311480 0.237215460 0.662666770 0.411028690 0.236375560 0.411336200 0.912135280 0.236810800 0.411626780 0.664107050 0.234517250 0.161503230 0.912085570 0.236962380 0.661420660 0.661851100 0.236699270 0.533695640 0.413797110 0.327684120 0.454569820 0.567817520 0.299997950 0.246307260 0.507743120 0.329420230 0.103803340 0.642531720 0.328855360 0.449370880 0.502724210 0.323001910 0.151187470 0.547078770 0.317818460 0.599020180 0.343962780 0.375640480 0.340719390 0.469868140 0.395016890 0.476475620 0.458632520 0.398183580 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66082144 0.66303120 0.00067715 0.41105343 0.91303899 0.00055043 0.41098199 0.66310736 0.00064458 0.16079667 0.91309811 0.00088902 0.91081256 0.41291780 0.00071490 0.91114513 0.16271944 0.00104567 0.66105472 0.41289693 0.00075892 0.16100469 0.16303181 0.00073907 0.91086438 0.91302167 0.00105773 0.91058903 0.66318276 0.00056525 0.66080155 0.91297081 0.00078076 0.16083223 0.66307272 0.00054531 0.66103903 0.16272345 0.00090928 0.41114085 0.41280803 0.00068659 0.41106714 0.16280620 0.00088349 0.16097586 0.41285196 0.00055928 0.74441818 0.74584432 0.07976804 0.74474217 0.49552487 0.07974077 0.49448820 0.74615633 0.07963562 0.99446964 0.49580064 0.07943595 0.49461401 0.99575856 0.07996798 0.24479789 0.24599371 0.07983768 0.24462389 0.99627317 0.07966459 0.99502586 0.24561863 0.07993273 0.49462066 0.49579876 0.07954126 0.24435233 0.74586615 0.07960559 0.24453409 0.49567431 0.07939848 0.99457803 0.74563392 0.07972744 0.74492534 0.24536648 0.07989405 0.74443694 0.99575176 0.08006838 0.49462294 0.24570407 0.07990555 0.99490860 0.99519885 0.08033640 0.32837851 0.32838255 0.15740379 0.07785068 0.57837126 0.15673193 0.07798516 0.32837838 0.15746425 0.82794383 0.57815084 0.15724487 0.57811483 0.07878834 0.15786669 0.57798531 0.82877309 0.15765241 0.32787182 0.07903488 0.15770647 0.82773608 0.82924079 0.15752399 0.57872362 0.57838401 0.15709212 0.57910883 0.32824765 0.15730570 0.32818776 0.57861442 0.15675621 0.82883749 0.32770074 0.15758114 0.32726714 0.83032033 0.15697419 0.07798926 0.07866545 0.15784700 0.07832309 0.82820499 0.15793720 0.82837390 0.07839068 0.15799031 0.41241388 0.41028629 0.23542549 0.41167624 0.16083437 0.23698578 0.16034648 0.41053461 0.23552174 0.66180160 0.16127778 0.23709176 0.16136631 0.66140958 0.23558254 0.91098397 0.91175189 0.23721291 0.90942339 0.66237218 0.23549961 0.66112343 0.91189309 0.23702423 0.16124746 0.16098496 0.23698211 0.91082805 0.41140746 0.23670933 0.91143328 0.16131148 0.23721546 0.66266677 0.41102869 0.23637556 0.41133620 0.91213528 0.23681080 0.41162678 0.66410705 0.23451725 0.16150323 0.91208557 0.23696238 0.66142066 0.66185110 0.23669927 0.53369564 0.41379711 0.32768412 0.45456982 0.56781752 0.29999795 0.24630726 0.50774312 0.32942023 0.10380334 0.64253172 0.32885536 0.44937088 0.50272421 0.32300191 0.15118747 0.54707877 0.31781846 0.59902018 0.34396278 0.37564048 0.34071939 0.46986814 0.39501689 0.47647562 0.45863252 0.39818358 position of ions in cartesian coordinates (Angst): 11.00194031 6.36611819 0.01967284 9.61869308 8.76657708 0.01599132 8.23241775 6.36684944 0.01872660 6.84444939 8.76714472 0.02582818 12.38707569 3.96464528 0.02076957 11.00380097 1.56235662 0.03037924 9.61792005 3.96444489 0.02204846 2.68880129 1.56535585 0.02147177 15.15995059 8.76641078 0.03072961 13.77192852 6.36757340 0.01642188 12.38724731 8.76592245 0.02268296 5.45884060 6.36651684 0.01584257 8.23092213 1.56239513 0.02641678 6.84665741 3.96359132 0.01994710 5.45996776 1.56318965 0.02566752 4.07334695 3.96401311 0.01624843 12.38783924 7.16125137 2.31745396 11.00379814 4.75780007 2.31666170 9.61862041 7.16424715 2.31360684 13.77403010 4.76044788 2.30780595 11.00367253 9.56081204 2.32326270 4.07770311 2.36191756 2.31947717 8.23491003 9.56575309 2.31444849 12.39332560 2.35831621 2.32223860 8.23224452 4.76042983 2.31086546 6.84378069 7.16146097 2.31273440 5.45887010 4.75923492 2.30671735 15.16016989 7.15923121 2.31627443 9.61908861 2.35589518 2.32111486 13.77339642 9.56074675 2.32617956 6.84588260 2.35913657 2.32144896 16.54728539 9.55543796 2.33396619 5.46107135 3.15297700 4.57295976 4.06929430 5.55325269 4.55344060 2.68496245 3.15293696 4.57471627 12.38427941 5.55113632 4.56834275 6.84625989 0.75648911 4.58640812 11.00232625 7.95749497 4.58018277 4.07320759 0.75885628 4.58175334 13.77388048 7.96198561 4.57645186 9.62249268 5.55337511 4.56390499 8.24014527 3.15168175 4.57011001 6.84610417 5.55558740 4.55414600 11.00582993 3.14643058 4.57811220 8.23121626 7.97235086 4.56047884 1.30073697 0.75530918 4.58583608 5.45947244 7.95204034 4.58845660 9.61865251 0.75267097 4.58999958 6.84679222 3.93937874 6.83967833 5.45579005 1.54425705 6.88500852 4.05352297 3.94176299 6.84247463 8.23136267 1.54851447 6.88808749 5.45554236 6.35054814 6.84424101 15.15423751 8.75421894 6.89160719 13.75451178 6.35979058 6.84183170 12.38484168 8.75557468 6.88612558 2.68014624 1.54570295 6.88490190 12.37887494 3.95014369 6.87697698 10.99919071 1.54883804 6.89168128 9.62543620 3.94650692 6.86728016 9.61681846 8.75790007 6.87992493 8.24510820 6.37644800 6.81329177 6.84666999 8.75742278 6.88432869 11.00204198 6.35478741 6.87668471 8.21089290 3.97308801 9.52001406 8.18743724 5.45192058 8.71566404 5.54543189 4.87511404 9.57045224 4.71269907 6.16929168 9.55404141 7.76895566 4.82692479 9.38398457 4.70890356 5.25279671 9.23339284 8.54801642 3.30257115 10.91326199 6.38221161 4.51145604 11.47619344 7.82504313 4.40357683 11.56819342 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4614 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4228716E+04 (-0.2538822E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14418.588328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739266 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403936.79417971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02996049 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00166602 eigenvalues EBANDS = 2469.47590116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.71558132 eV energy without entropy = 4228.71391530 energy(sigma->0) = 4228.71502598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4331477E+04 (-0.3930548E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14418.588328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739266 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403936.79417971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02996049 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00273700 eigenvalues EBANDS = -1862.00170755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.76095641 eV energy without entropy = -102.76369341 energy(sigma->0) = -102.76186874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3239504E+03 (-0.3026867E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14418.588328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739266 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403936.79417971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02996049 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00994192 eigenvalues EBANDS = -2185.95931702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.71136096 eV energy without entropy = -426.72130288 energy(sigma->0) = -426.71467493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8546784E+01 (-0.8445402E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14418.588328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739266 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403936.79417971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02996049 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01052356 eigenvalues EBANDS = -2194.50668262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25814492 eV energy without entropy = -435.26866848 energy(sigma->0) = -435.26165277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2882516E+00 (-0.2875297E+00) number of electron 674.0000009 magnetization 69.8678254 augmentation part 188.3133838 magnetization 53.6523603 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14418.588328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99475E+01 rms(broyden)= 0.99471E+01 rms(prec ) = 0.10024E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739266 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403936.79417971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02996049 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01053729 eigenvalues EBANDS = -2194.79494792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.54639650 eV energy without entropy = -435.55693378 energy(sigma->0) = -435.54990893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.4660331E+02 (-0.1121009E+02) number of electron 674.0000010 magnetization 67.2614322 augmentation part 199.4554219 magnetization 50.4472199 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.884350 electrons x Angstroem Tr[quadrupol] -14405.453861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022880 eV added-field ion interaction 10.125636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73491E+01 rms(broyden)= 0.73486E+01 rms(prec ) = 0.79387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.75505980 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403095.83233868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.74347723 PAW double counting = 52064.58538843 -50356.58927594 entropy T*S EENTRO = 0.00509340 eigenvalues EBANDS = -2914.10340727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94308603 eV energy without entropy = -388.94817943 energy(sigma->0) = -388.94478383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) :-0.4403396E+03 (-0.4744193E+02) number of electron 674.0000008 magnetization 65.8012749 augmentation part 181.3613550 magnetization 46.3291930 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.681317 electrons x Angstroem Tr[quadrupol] -14424.588360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.305953 eV added-field ion interaction -76.499794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15664E+02 rms(broyden)= 0.15664E+02 rms(prec ) = 0.20959E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5786 1.0298 0.1274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.84655703 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403869.96143035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.13668031 PAW double counting = 55795.47435697 -54118.88885759 entropy T*S EENTRO = 0.00187317 eigenvalues EBANDS = -2453.38478948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -829.28269294 eV energy without entropy = -829.28456610 energy(sigma->0) = -829.28331732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9923 total energy-change (2. order) : 0.3328019E+03 (-0.1027278E+02) number of electron 674.0000010 magnetization 62.8945949 augmentation part 195.3475941 magnetization 51.3548192 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.299330 electrons x Angstroem Tr[quadrupol] -14420.837903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049390 eV added-field ion interaction 30.383936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91621E+01 rms(broyden)= 0.91618E+01 rms(prec ) = 0.10214E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 1.3528 0.3090 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.98684916 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403696.41757006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.80169687 PAW double counting = 57743.70982808 -56090.97847588 entropy T*S EENTRO = -0.00293805 eigenvalues EBANDS = -2378.07311606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.48080894 eV energy without entropy = -496.47787089 energy(sigma->0) = -496.47982959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.4873239E+02 (-0.6560060E+01) number of electron 674.0000009 magnetization 60.3503330 augmentation part 198.5395227 magnetization 48.3915674 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.387267 electrons x Angstroem Tr[quadrupol] -14402.272586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.056302 eV added-field ion interaction -40.718452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69707E+01 rms(broyden)= 0.69704E+01 rms(prec ) = 0.97377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7034 1.6810 0.6511 0.3637 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.87754978 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403098.25350444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.85868698 PAW double counting = 60538.42638681 -58915.78443314 entropy T*S EENTRO = 0.00035693 eigenvalues EBANDS = -2831.36638023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.74842030 eV energy without entropy = -447.74877723 energy(sigma->0) = -447.74853928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) : 0.7474701E+02 (-0.3802795E+01) number of electron 674.0000010 magnetization 58.2723446 augmentation part 199.5726741 magnetization 42.7146438 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.969088 electrons x Angstroem Tr[quadrupol] -14433.757355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.113431 eV added-field ion interaction -69.545831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24075E+01 rms(broyden)= 0.24073E+01 rms(prec ) = 0.30469E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7053 1.7486 0.6644 0.6644 0.3298 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.99304113 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403842.16176667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.00556883 PAW double counting = 60911.91429114 -59283.88157884 entropy T*S EENTRO = -0.01491425 eigenvalues EBANDS = -1992.34896855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.00141020 eV energy without entropy = -372.98649595 energy(sigma->0) = -372.99643879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.2749632E+00 (-0.1670905E+01) number of electron 674.0000010 magnetization 56.7096316 augmentation part 201.1185782 magnetization 40.2242802 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.756797 electrons x Angstroem Tr[quadrupol] -14430.922151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016756 eV added-field ion interaction -26.729173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32720E+01 rms(broyden)= 0.32715E+01 rms(prec ) = 0.37888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 2.0835 0.6829 0.5046 0.5046 0.1196 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.90637509 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403696.63424152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.51367971 PAW double counting = 61466.04899303 -59842.53245039 entropy T*S EENTRO = -0.01471393 eigenvalues EBANDS = -2176.05693239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.27637340 eV energy without entropy = -373.26165947 energy(sigma->0) = -373.27146876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10101 total energy-change (2. order) : 0.8132339E+00 (-0.4478179E+00) number of electron 674.0000010 magnetization 55.4133832 augmentation part 201.2149237 magnetization 37.7451916 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.123774 electrons x Angstroem Tr[quadrupol] -14429.766528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -5.848750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24604E+01 rms(broyden)= 0.24603E+01 rms(prec ) = 0.31819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6583 2.1500 0.6744 0.5129 0.5129 0.1195 0.3193 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.80310563 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403671.55270908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92631510 PAW double counting = 62090.87487433 -60473.12173699 entropy T*S EENTRO = 0.00303464 eigenvalues EBANDS = -2214.88894016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.46313952 eV energy without entropy = -372.46617417 energy(sigma->0) = -372.46415107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) :-0.1603666E+01 (-0.2958963E+00) number of electron 674.0000010 magnetization 54.0102506 augmentation part 200.9581891 magnetization 38.3818245 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.015028 electrons x Angstroem Tr[quadrupol] -14425.858710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.620448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14988E+01 rms(broyden)= 0.14987E+01 rms(prec ) = 0.16104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6654 2.0986 0.6376 0.6376 0.6201 0.6201 0.1195 0.2947 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03184851 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403604.38152064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.31684931 PAW double counting = 62413.24350964 -60798.57246128 entropy T*S EENTRO = -0.00973751 eigenvalues EBANDS = -2282.18821007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.06680504 eV energy without entropy = -374.05706753 energy(sigma->0) = -374.06355920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.4653645E+01 (-0.1580171E+00) number of electron 674.0000010 magnetization 52.8603119 augmentation part 200.8098165 magnetization 37.1540828 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.018403 electrons x Angstroem Tr[quadrupol] -14421.980154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.595074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15025E+01 rms(broyden)= 0.15025E+01 rms(prec ) = 0.17102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6490 2.0135 0.8670 0.8670 0.5462 0.5462 0.1195 0.3085 0.3085 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24736807 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403539.51985903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12626916 PAW double counting = 62332.28601834 -60715.83323546 entropy T*S EENTRO = -0.00344987 eigenvalues EBANDS = -2351.51647805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.72044983 eV energy without entropy = -378.71699996 energy(sigma->0) = -378.71929988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.2171417E+01 (-0.8127097E-01) number of electron 674.0000010 magnetization 50.7525815 augmentation part 200.7330772 magnetization 34.9424856 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.020764 electrons x Angstroem Tr[quadrupol] -14421.016751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.485543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13196E+01 rms(broyden)= 0.13196E+01 rms(prec ) = 0.15777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 1.9666 1.1363 1.1363 0.5128 0.5128 0.1195 0.4575 0.3887 0.3127 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13783393 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403524.02220017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.73517228 PAW double counting = 62200.10080723 -60581.11276820 entropy T*S EENTRO = -0.00781688 eigenvalues EBANDS = -2370.21581168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89186648 eV energy without entropy = -380.88404960 energy(sigma->0) = -380.88926085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.5838589E+01 (-0.1682757E+00) number of electron 674.0000010 magnetization 47.6002183 augmentation part 200.4962365 magnetization 32.2772607 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.131779 electrons x Angstroem Tr[quadrupol] -14420.056646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction 1.508849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13248E+01 rms(broyden)= 0.13248E+01 rms(prec ) = 0.15593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 2.0249 1.3606 1.3606 0.5447 0.5447 0.6588 0.1195 0.3830 0.2842 0.2842 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16064436 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403522.45889466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81285234 PAW double counting = 62200.68819964 -60580.08667635 entropy T*S EENTRO = -0.01132253 eigenvalues EBANDS = -2376.32817483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.73045503 eV energy without entropy = -386.71913250 energy(sigma->0) = -386.72668085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.4691519E+01 (-0.1903173E+00) number of electron 674.0000010 magnetization 45.7721599 augmentation part 200.2789350 magnetization 30.8947862 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.305697 electrons x Angstroem Tr[quadrupol] -14419.235505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002734 eV added-field ion interaction 1.676001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93900E+00 rms(broyden)= 0.93898E+00 rms(prec ) = 0.10954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 2.0906 1.7907 1.1676 0.7532 0.5704 0.5704 0.4781 0.1195 0.3165 0.3165 0.2832 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32557059 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403520.46257010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.35203650 PAW double counting = 62279.65602516 -60658.40829320 entropy T*S EENTRO = -0.01083959 eigenvalues EBANDS = -2380.36682057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.42197421 eV energy without entropy = -391.41113462 energy(sigma->0) = -391.41836101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.2703122E+01 (-0.5763437E-01) number of electron 674.0000010 magnetization 44.2243307 augmentation part 200.2783742 magnetization 29.9638237 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.310281 electrons x Angstroem Tr[quadrupol] -14418.794055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002817 eV added-field ion interaction 10.958737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88859E+00 rms(broyden)= 0.88858E+00 rms(prec ) = 0.10435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 2.1320 1.9731 0.9051 0.9051 0.5909 0.5909 0.4242 0.4056 0.4056 0.1195 0.3058 0.2422 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.60822391 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403506.96486134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.30595504 PAW double counting = 62252.82183035 -60631.35594146 entropy T*S EENTRO = -0.01434865 eigenvalues EBANDS = -2404.01887124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12509638 eV energy without entropy = -394.11074773 energy(sigma->0) = -394.12031350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) :-0.1837596E+01 (-0.3356856E-01) number of electron 674.0000010 magnetization 41.8054004 augmentation part 200.3087094 magnetization 28.1900557 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.321275 electrons x Angstroem Tr[quadrupol] -14418.451436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003020 eV added-field ion interaction 14.222741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83163E+00 rms(broyden)= 0.83162E+00 rms(prec ) = 0.97971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7325 2.4091 1.8270 0.9616 0.9616 0.7295 0.7295 0.5509 0.5509 0.1195 0.3631 0.2977 0.2977 0.2576 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87202468 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403494.05934687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.99618626 PAW double counting = 62204.98536696 -60583.31453520 entropy T*S EENTRO = -0.01682234 eigenvalues EBANDS = -2420.91848317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.96269267 eV energy without entropy = -395.94587034 energy(sigma->0) = -395.95708523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.2233375E+01 (-0.5001756E-01) number of electron 674.0000010 magnetization 38.9296087 augmentation part 200.3317038 magnetization 26.3496143 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.356143 electrons x Angstroem Tr[quadrupol] -14418.353211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003711 eV added-field ion interaction 16.828925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76732E+00 rms(broyden)= 0.76732E+00 rms(prec ) = 0.87199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7449 2.6328 1.7812 1.2001 1.2001 0.7281 0.7281 0.5470 0.5470 0.1195 0.3844 0.2978 0.2978 0.2790 0.1990 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.47751754 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403487.84052421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.34966323 PAW double counting = 62146.57937053 -60524.62243471 entropy T*S EENTRO = -0.00969078 eigenvalues EBANDS = -2430.62288648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.19606787 eV energy without entropy = -398.18637710 energy(sigma->0) = -398.19283761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11674 total energy-change (2. order) :-0.2412770E+01 (-0.5508453E-01) number of electron 674.0000010 magnetization 33.9014805 augmentation part 200.3404544 magnetization 22.3171640 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.381671 electrons x Angstroem Tr[quadrupol] -14418.317913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004262 eV added-field ion interaction 20.312750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66456E+00 rms(broyden)= 0.66455E+00 rms(prec ) = 0.74139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8310 3.3142 2.0067 1.5096 1.5096 0.7562 0.7562 0.5595 0.5595 0.5735 0.1195 0.3340 0.3340 0.3100 0.2526 0.1981 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.96079181 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403483.14948057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.56536696 PAW double counting = 62083.99168005 -60461.68112433 entropy T*S EENTRO = -0.00620309 eigenvalues EBANDS = -2439.78278547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.60883764 eV energy without entropy = -400.60263455 energy(sigma->0) = -400.60676995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12738 total energy-change (2. order) :-0.4177991E+01 (-0.1214536E+00) number of electron 674.0000010 magnetization 27.8413531 augmentation part 200.2415654 magnetization 17.9917341 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.375426 electrons x Angstroem Tr[quadrupol] -14418.388491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004123 eV added-field ion interaction 17.740123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56739E+00 rms(broyden)= 0.56739E+00 rms(prec ) = 0.61116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 4.4447 2.2286 1.6002 1.6002 0.7819 0.7819 0.5620 0.5620 0.5902 0.1195 0.3665 0.3665 0.3037 0.3037 0.2543 0.1980 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.38830368 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403488.51757972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.33535667 PAW double counting = 61949.21844527 -60325.86259010 entropy T*S EENTRO = -0.01836404 eigenvalues EBANDS = -2433.82331745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.78682867 eV energy without entropy = -404.76846464 energy(sigma->0) = -404.78070733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13162 total energy-change (2. order) :-0.4422892E+01 (-0.1452115E+00) number of electron 674.0000010 magnetization 25.3407271 augmentation part 200.0602783 magnetization 17.8750201 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.261038 electrons x Angstroem Tr[quadrupol] -14419.335774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001993 eV added-field ion interaction 12.334929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49263E+00 rms(broyden)= 0.49262E+00 rms(prec ) = 0.51614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 4.6857 2.2817 1.6403 1.6403 0.7937 0.7937 0.5625 0.5625 0.5120 0.1195 0.4138 0.3808 0.2894 0.2894 0.2849 0.2420 0.1998 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.98523901 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403507.27200144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79568955 PAW double counting = 61782.76753638 -60158.14723772 entropy T*S EENTRO = -0.02621686 eigenvalues EBANDS = -2411.80564702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20972110 eV energy without entropy = -409.18350424 energy(sigma->0) = -409.20098215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.1531982E+01 (-0.2636033E-01) number of electron 674.0000010 magnetization 25.2528076 augmentation part 200.0046597 magnetization 18.9855157 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.175528 electrons x Angstroem Tr[quadrupol] -14420.024494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000901 eV added-field ion interaction 6.723164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48128E+00 rms(broyden)= 0.48127E+00 rms(prec ) = 0.49565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 4.6351 2.2634 1.6205 1.6205 0.7945 0.7945 0.5621 0.5621 0.5099 0.4766 0.1195 0.3605 0.3022 0.3022 0.2872 0.2484 0.1995 0.1935 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.37456625 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403520.39044402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50470297 PAW double counting = 61730.83592616 -60106.03149316 entropy T*S EENTRO = -0.03067684 eigenvalues EBANDS = -2393.49720181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.74170345 eV energy without entropy = -410.71102661 energy(sigma->0) = -410.73147784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.1288325E+00 (-0.1498074E-02) number of electron 674.0000010 magnetization 25.6570177 augmentation part 200.0043207 magnetization 19.4359602 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.174098 electrons x Angstroem Tr[quadrupol] -14420.047260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000887 eV added-field ion interaction 6.148917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47806E+00 rms(broyden)= 0.47806E+00 rms(prec ) = 0.49169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8233 4.5967 2.2417 1.6156 1.6156 0.5181 0.7977 0.7977 0.5620 0.5620 0.5021 0.5021 0.1195 0.3626 0.3084 0.3084 0.2953 0.2498 0.1996 0.1939 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80033404 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403520.90574151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37974134 PAW double counting = 61729.39106791 -60104.59236951 entropy T*S EENTRO = -0.03089020 eigenvalues EBANDS = -2392.40559498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87053591 eV energy without entropy = -410.83964571 energy(sigma->0) = -410.86023918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) : 0.1457523E+00 (-0.4619317E-03) number of electron 674.0000010 magnetization 27.7342102 augmentation part 200.0103025 magnetization 21.2574322 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.189747 electrons x Angstroem Tr[quadrupol] -14419.898610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001053 eV added-field ion interaction 6.701650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46459E+00 rms(broyden)= 0.46459E+00 rms(prec ) = 0.47725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8791 4.7691 2.1497 1.7580 1.5968 1.5968 0.8080 0.8080 0.5606 0.5606 0.5995 0.5995 0.4432 0.1195 0.3272 0.3272 0.3208 0.2838 0.2537 0.1999 0.1976 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35290016 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403518.87695957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51695289 PAW double counting = 61737.23234363 -60112.46180343 entropy T*S EENTRO = -0.03042877 eigenvalues EBANDS = -2394.95070555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72478364 eV energy without entropy = -410.69435487 energy(sigma->0) = -410.71464072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14448 total energy-change (2. order) : 0.4503822E+00 (-0.9128618E-02) number of electron 674.0000010 magnetization 30.6896143 augmentation part 200.0750342 magnetization 22.7813188 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.254946 electrons x Angstroem Tr[quadrupol] -14419.193293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001902 eV added-field ion interaction 9.004390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44063E+00 rms(broyden)= 0.44062E+00 rms(prec ) = 0.45411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 5.1735 3.0985 2.0787 1.5729 1.5729 0.8667 0.8667 0.5599 0.5599 0.6928 0.6502 0.4820 0.1195 0.3548 0.3193 0.3193 0.2956 0.2595 0.2534 0.1992 0.1956 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.65479250 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403506.97056690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.06608025 PAW double counting = 61775.01024936 -60150.53614091 entropy T*S EENTRO = -0.02015529 eigenvalues EBANDS = -2408.97157747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27440145 eV energy without entropy = -410.25424616 energy(sigma->0) = -410.26768302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15419 total energy-change (2. order) : 0.2327902E+00 (-0.1898822E-01) number of electron 674.0000010 magnetization 35.7885448 augmentation part 200.1717910 magnetization 26.3660912 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.333354 electrons x Angstroem Tr[quadrupol] -14418.083983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003251 eV added-field ion interaction 11.773676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46079E+00 rms(broyden)= 0.46078E+00 rms(prec ) = 0.47830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 5.5550 5.3313 2.0701 1.5816 1.5816 0.9778 0.9778 0.5602 0.5602 0.6738 0.6738 0.4568 0.4568 0.1195 0.3537 0.3342 0.3342 0.3113 0.2546 0.2407 0.1993 0.1944 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.42272905 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403484.33544162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60758748 PAW double counting = 61798.15419700 -60173.95933165 entropy T*S EENTRO = -0.01012273 eigenvalues EBANDS = -2434.41414578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04161124 eV energy without entropy = -410.03148851 energy(sigma->0) = -410.03823700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16254 total energy-change (2. order) : 0.1163087E+01 (-0.2839565E-01) number of electron 674.0000010 magnetization 29.2513404 augmentation part 200.2198204 magnetization 18.5899931 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.496207 electrons x Angstroem Tr[quadrupol] -14416.182483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007203 eV added-field ion interaction 19.005932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69699E+00 rms(broyden)= 0.69698E+00 rms(prec ) = 0.73599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 6.2556 2.6068 2.1462 1.6025 1.6025 0.6876 0.9676 0.9676 0.5603 0.5603 0.6727 0.6727 0.4962 0.4962 0.1195 0.3599 0.3297 0.3297 0.3057 0.2551 0.2428 0.1993 0.1945 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.65103205 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403451.61410348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25786652 PAW double counting = 61819.28642484 -60195.19163487 entropy T*S EENTRO = -0.00028790 eigenvalues EBANDS = -2474.76073789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87852375 eV energy without entropy = -408.87823585 energy(sigma->0) = -408.87842778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16087 total energy-change (2. order) :-0.1480376E+01 (-0.4782380E-01) number of electron 674.0000010 magnetization 19.6203121 augmentation part 200.1701119 magnetization 10.4773727 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.273185 electrons x Angstroem Tr[quadrupol] -14418.705581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002183 eV added-field ion interaction 9.648555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53464E+00 rms(broyden)= 0.53463E+00 rms(prec ) = 0.57489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 9.5672 2.2403 1.6220 1.6220 1.7384 1.7384 1.0405 1.0405 0.5605 0.5605 0.6694 0.6694 0.5243 0.5243 0.1195 0.3627 0.3627 0.3144 0.3144 0.2903 0.2546 0.2423 0.1993 0.1945 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.29867539 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403490.14247300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57842899 PAW double counting = 61752.72391883 -60128.37792043 entropy T*S EENTRO = -0.00768380 eigenvalues EBANDS = -2426.92476223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35889925 eV energy without entropy = -410.35121545 energy(sigma->0) = -410.35633798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17282 total energy-change (2. order) :-0.1332811E+01 (-0.1334981E+00) number of electron 674.0000010 magnetization 16.5990585 augmentation part 200.0930336 magnetization 11.2080088 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.114277 electrons x Angstroem Tr[quadrupol] -14422.966230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -3.354200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60720E+00 rms(broyden)= 0.60718E+00 rms(prec ) = 0.67025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 11.5392 1.6903 1.6903 2.1842 1.8387 1.8387 1.0801 1.0801 0.5605 0.5605 0.6618 0.6618 0.5072 0.5072 0.4571 0.1195 0.3994 0.3242 0.3242 0.3001 0.2590 0.2506 0.2298 0.1993 0.1945 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29772157 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403550.36438096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29004646 PAW double counting = 61638.49994353 -60014.06471072 entropy T*S EENTRO = -0.02631705 eigenvalues EBANDS = -2353.81693021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69171037 eV energy without entropy = -411.66539332 energy(sigma->0) = -411.68293802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15084 total energy-change (2. order) :-0.6995008E+00 (-0.1276592E-01) number of electron 674.0000010 magnetization 11.7740320 augmentation part 200.0388577 magnetization 7.8805032 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.261156 electrons x Angstroem Tr[quadrupol] -14424.816324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001995 eV added-field ion interaction -3.769372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58864E+00 rms(broyden)= 0.58863E+00 rms(prec ) = 0.62936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 14.0448 2.0831 1.9638 1.9638 1.6508 1.6508 1.1120 1.1120 0.5603 0.5603 0.6755 0.6755 0.5509 0.5509 0.5124 0.4152 0.1195 0.3260 0.3260 0.3088 0.2856 0.2537 0.2389 0.1993 0.1946 0.1618 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88093675 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403571.28220381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48557867 PAW double counting = 61631.79643230 -60007.73661762 entropy T*S EENTRO = -0.02714260 eigenvalues EBANDS = -2332.00111185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.39121116 eV energy without entropy = -412.36406856 energy(sigma->0) = -412.38216363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15385 total energy-change (2. order) :-0.9909601E+00 (-0.1943689E-01) number of electron 674.0000010 magnetization 7.2348809 augmentation part 200.0022664 magnetization 5.3719345 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.462391 electrons x Angstroem Tr[quadrupol] -14427.366198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006255 eV added-field ion interaction -2.535088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53206E+00 rms(broyden)= 0.53205E+00 rms(prec ) = 0.54807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 16.6199 2.0497 2.0497 2.0432 1.5491 1.5491 1.0923 1.0923 0.7461 0.7461 0.5600 0.5600 0.5634 0.5634 0.5365 0.5365 0.1195 0.3346 0.3346 0.3160 0.3160 0.2849 0.2555 0.2427 0.1993 0.1945 0.1623 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11096101 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403598.28007172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33630841 PAW double counting = 61625.15226563 -60001.70602097 entropy T*S EENTRO = -0.00337412 eigenvalues EBANDS = -2305.48515654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38217129 eV energy without entropy = -413.37879717 energy(sigma->0) = -413.38104658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14578 total energy-change (2. order) :-0.9509529E+00 (-0.1087401E-01) number of electron 674.0000010 magnetization 6.0101925 augmentation part 200.0309962 magnetization 4.9871350 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.535994 electrons x Angstroem Tr[quadrupol] -14427.962530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008405 eV added-field ion interaction -25.327484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40629E+00 rms(broyden)= 0.40629E+00 rms(prec ) = 0.43840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 17.0495 2.0801 2.0801 2.0289 1.5072 1.5072 1.0628 1.0628 0.7925 0.7925 0.5601 0.5601 0.6359 0.5492 0.5492 0.5054 0.1195 0.3466 0.3466 0.3113 0.3113 0.2939 0.2595 0.2479 0.1993 0.1944 0.2101 0.1615 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.31641513 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403612.37207639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29477877 PAW double counting = 61606.93247075 -59983.88715455 entropy T*S EENTRO = 0.01635670 eigenvalues EBANDS = -2268.12683160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33312419 eV energy without entropy = -414.34948089 energy(sigma->0) = -414.33857642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.3293090E+00 (-0.1084374E-02) number of electron 674.0000010 magnetization 5.2082376 augmentation part 200.0534399 magnetization 4.2868050 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.531622 electrons x Angstroem Tr[quadrupol] -14427.499963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008268 eV added-field ion interaction -36.223982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34885E+00 rms(broyden)= 0.34885E+00 rms(prec ) = 0.38165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 17.9652 2.2521 2.2521 1.9357 1.3507 1.3507 1.0627 1.0627 1.0429 1.0429 0.5605 0.5605 0.7063 0.6294 0.6294 0.4925 0.4925 0.1195 0.3966 0.3272 0.3272 0.3215 0.2968 0.2717 0.2546 0.2410 0.1993 0.1945 0.1620 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.42005320 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403608.63905786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90805641 PAW double counting = 61609.70134034 -59986.83474234 entropy T*S EENTRO = 0.01363170 eigenvalues EBANDS = -2260.72463163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66243318 eV energy without entropy = -414.67606488 energy(sigma->0) = -414.66697708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) :-0.1499351E+00 (-0.1374622E-02) number of electron 674.0000010 magnetization 4.2467571 augmentation part 200.0809725 magnetization 3.4122295 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.586622 electrons x Angstroem Tr[quadrupol] -14428.265472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010067 eV added-field ion interaction -20.718791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27839E+00 rms(broyden)= 0.27839E+00 rms(prec ) = 0.28976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 20.2600 2.4240 2.4240 1.7936 1.4049 1.4049 1.2308 1.2308 1.1792 1.1792 0.5604 0.5604 0.6745 0.6745 0.6520 0.5374 0.5374 0.4166 0.1195 0.3295 0.3295 0.3354 0.3067 0.2852 0.2545 0.2426 0.1993 0.1945 0.2239 0.1619 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.92344522 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403597.42495593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65883380 PAW double counting = 61630.91971218 -60008.38453072 entropy T*S EENTRO = 0.00984523 eigenvalues EBANDS = -2287.00763504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81236826 eV energy without entropy = -414.82221349 energy(sigma->0) = -414.81565000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11574 total energy-change (2. order) :-0.3597198E+00 (-0.1661933E-02) number of electron 674.0000010 magnetization 3.5834237 augmentation part 200.1134278 magnetization 2.9109019 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.539203 electrons x Angstroem Tr[quadrupol] -14427.541553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008506 eV added-field ion interaction -30.305467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26579E+00 rms(broyden)= 0.26579E+00 rms(prec ) = 0.29787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 21.3240 2.5329 2.5329 1.6224 1.6224 1.5572 1.2226 1.2226 1.1967 1.1967 0.7036 0.7036 0.5603 0.5603 0.5819 0.5819 0.5521 0.4820 0.1195 0.3450 0.3450 0.3206 0.3206 0.2877 0.2622 0.2524 0.2376 0.1993 0.1945 0.1897 0.1620 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.33833065 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403584.45177117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19926487 PAW double counting = 61651.94374753 -60029.78557326 entropy T*S EENTRO = 0.00617199 eigenvalues EBANDS = -2289.91517564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17208804 eV energy without entropy = -415.17826003 energy(sigma->0) = -415.17414537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.6898493E-01 (-0.1152064E-02) number of electron 674.0000010 magnetization 3.0269412 augmentation part 200.1428149 magnetization 2.4724311 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.500968 electrons x Angstroem Tr[quadrupol] -14427.020139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007342 eV added-field ion interaction -34.135323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23646E+00 rms(broyden)= 0.23646E+00 rms(prec ) = 0.28454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 21.7074 2.7758 2.7758 1.7729 1.7729 1.2310 1.2310 1.2983 1.1494 1.1494 0.7844 0.7844 0.5603 0.5603 0.6186 0.6186 0.5302 0.5302 0.1195 0.3669 0.3669 0.3242 0.3242 0.2900 0.2900 0.2524 0.2437 0.2437 0.1993 0.1945 0.1619 0.1644 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.50963884 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403571.92380816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02216780 PAW double counting = 61667.39090699 -60045.54808755 entropy T*S EENTRO = 0.00400640 eigenvalues EBANDS = -2298.18881429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24107297 eV energy without entropy = -415.24507936 energy(sigma->0) = -415.24240843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.1835444E+00 (-0.1427035E-02) number of electron 674.0000010 magnetization 2.7751428 augmentation part 200.1811089 magnetization 2.3306531 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.472002 electrons x Angstroem Tr[quadrupol] -14426.408135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006518 eV added-field ion interaction -30.753307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13514E+00 rms(broyden)= 0.13514E+00 rms(prec ) = 0.14899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 22.4369 2.8210 2.8210 1.7997 1.7997 1.2431 1.2431 1.4229 1.1206 1.1206 0.8557 0.8557 0.5603 0.5603 0.6624 0.6624 0.5295 0.5295 0.5061 0.1195 0.3951 0.3250 0.3250 0.3302 0.2884 0.2884 0.2540 0.2456 0.2386 0.1993 0.1945 0.1619 0.1644 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.89247917 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403547.45638469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64742939 PAW double counting = 61692.33423164 -60070.92447877 entropy T*S EENTRO = 0.00205785 eigenvalues EBANDS = -2325.41286892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42461734 eV energy without entropy = -415.42667518 energy(sigma->0) = -415.42530329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.3865691E+00 (-0.4314320E-03) number of electron 674.0000010 magnetization 2.5447603 augmentation part 200.1864988 magnetization 2.1357461 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.446202 electrons x Angstroem Tr[quadrupol] -14425.887688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005825 eV added-field ion interaction -29.072313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11519E+00 rms(broyden)= 0.11519E+00 rms(prec ) = 0.12456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 22.8265 2.9069 2.9069 1.7455 1.7455 1.6167 1.2563 1.2563 1.1162 1.1162 0.9265 0.9265 0.5604 0.5604 0.6910 0.6910 0.5827 0.5067 0.5067 0.4139 0.4139 0.1195 0.3461 0.3260 0.3260 0.2921 0.2921 0.2536 0.2454 0.2400 0.1993 0.1945 0.1619 0.1644 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.57416649 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403532.40745703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19430775 PAW double counting = 61689.65848011 -60068.21828501 entropy T*S EENTRO = 0.00148264 eigenvalues EBANDS = -2342.10679837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81118641 eV energy without entropy = -415.81266905 energy(sigma->0) = -415.81168062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10788 total energy-change (2. order) :-0.1578892E+00 (-0.4197372E-03) number of electron 674.0000010 magnetization 2.2868778 augmentation part 200.1897864 magnetization 1.9117912 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.407614 electrons x Angstroem Tr[quadrupol] -14425.312710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004861 eV added-field ion interaction -26.558079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10107E+00 rms(broyden)= 0.10107E+00 rms(prec ) = 0.10934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 23.0173 3.0897 3.0897 1.8376 1.6657 1.6657 1.2657 1.2657 1.0762 1.0762 0.9904 0.9904 0.7179 0.7179 0.5603 0.5603 0.5677 0.5677 0.5735 0.5055 0.1195 0.3932 0.3545 0.3261 0.3261 0.2930 0.2930 0.2623 0.2547 0.2450 0.2386 0.1993 0.1945 0.1619 0.1644 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.08936341 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403515.96951431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97040992 PAW double counting = 61686.01958370 -60064.50843878 entropy T*S EENTRO = 0.00095060 eigenvalues EBANDS = -2361.06434713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96907559 eV energy without entropy = -415.97002619 energy(sigma->0) = -415.96939246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.1175610E+00 (-0.4846785E-03) number of electron 674.0000010 magnetization 1.8859960 augmentation part 200.1966964 magnetization 1.5500002 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.367039 electrons x Angstroem Tr[quadrupol] -14424.700436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003941 eV added-field ion interaction -22.819320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84564E-01 rms(broyden)= 0.84563E-01 rms(prec ) = 0.89129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 23.2394 3.3477 3.3477 2.1407 1.6324 1.6324 1.2702 1.2702 1.0979 1.0979 0.8924 0.8924 0.8607 0.8607 0.5603 0.5603 0.6609 0.6609 0.5408 0.5408 0.1195 0.3857 0.3857 0.3246 0.3246 0.3244 0.2897 0.2897 0.2539 0.2458 0.2394 0.1993 0.1945 0.1619 0.1644 0.1704 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.82904235 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403496.72715149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77415888 PAW double counting = 61688.16487582 -60066.64720312 entropy T*S EENTRO = -0.00001411 eigenvalues EBANDS = -2383.97326194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08663661 eV energy without entropy = -416.08662250 energy(sigma->0) = -416.08663190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) :-0.6451917E-01 (-0.7072543E-03) number of electron 674.0000010 magnetization 1.4901471 augmentation part 200.2072428 magnetization 1.2157819 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.305072 electrons x Angstroem Tr[quadrupol] -14423.719043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002723 eV added-field ion interaction -18.056513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60503E-01 rms(broyden)= 0.60501E-01 rms(prec ) = 0.62524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 23.4906 3.5555 3.5555 2.3944 1.6215 1.6215 1.2695 1.2695 1.2152 1.2152 1.0457 0.9255 0.9255 0.5603 0.5603 0.7549 0.6708 0.6708 0.5276 0.5276 0.4166 0.4166 0.1195 0.3244 0.3244 0.3225 0.3225 0.2932 0.2932 0.2537 0.2453 0.2396 0.1993 0.1945 0.1619 0.1644 0.1705 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.59306777 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403468.17245545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60714475 PAW double counting = 61691.82017339 -60070.28464739 entropy T*S EENTRO = -0.00108354 eigenvalues EBANDS = -2417.20627231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15115578 eV energy without entropy = -416.15007224 energy(sigma->0) = -416.15079460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11477 total energy-change (2. order) :-0.5147530E-01 (-0.5183015E-03) number of electron 674.0000010 magnetization 0.8260162 augmentation part 200.2164392 magnetization 0.6109038 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.243242 electrons x Angstroem Tr[quadrupol] -14422.698162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001731 eV added-field ion interaction -12.945497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44687E-01 rms(broyden)= 0.44685E-01 rms(prec ) = 0.46340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 23.9581 3.7882 3.7882 2.5857 1.6107 1.6107 1.2667 1.2667 1.3473 1.3473 1.2890 0.9466 0.9466 0.5603 0.5603 0.6974 0.6974 0.6920 0.6202 0.5479 0.5479 0.1195 0.3982 0.3982 0.3263 0.3263 0.3357 0.2954 0.2954 0.2842 0.2537 0.2453 0.2397 0.1993 0.1945 0.1619 0.1644 0.1706 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.70507568 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403439.51740483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48277687 PAW double counting = 61693.82706327 -60072.22296811 entropy T*S EENTRO = -0.00124419 eigenvalues EBANDS = -2450.96884677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20263107 eV energy without entropy = -416.20138689 energy(sigma->0) = -416.20221635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12157 total energy-change (2. order) :-0.9528739E-01 (-0.7798601E-03) number of electron 674.0000010 magnetization 0.2983237 augmentation part 200.2329355 magnetization 0.1940443 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.173979 electrons x Angstroem Tr[quadrupol] -14421.356340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000886 eV added-field ion interaction -8.740153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38165E-01 rms(broyden)= 0.38163E-01 rms(prec ) = 0.40086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 24.3144 5.3478 2.9185 2.3560 2.3560 1.6254 1.6254 1.2660 1.2660 1.2037 1.2037 0.9953 0.9953 0.5603 0.5603 0.7015 0.7015 0.7161 0.7161 0.5368 0.5368 0.1195 0.4172 0.4172 0.3254 0.3254 0.3495 0.3315 0.2903 0.2903 0.2687 0.2537 0.2454 0.2395 0.1993 0.1945 0.1619 0.1644 0.1706 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.91126537 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403405.66925605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30781362 PAW double counting = 61700.75948704 -60079.15067773 entropy T*S EENTRO = -0.00165212 eigenvalues EBANDS = -2488.94781559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29791847 eV energy without entropy = -416.29626635 energy(sigma->0) = -416.29736776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11590 total energy-change (2. order) :-0.4605041E-01 (-0.5184650E-03) number of electron 674.0000010 magnetization 0.0008922 augmentation part 200.2445377 magnetization -0.0118089 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.133559 electrons x Angstroem Tr[quadrupol] -14420.439964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -5.912612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36163E-01 rms(broyden)= 0.36162E-01 rms(prec ) = 0.38919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 24.5712 6.4832 2.7212 2.7212 2.6642 1.6369 1.6369 1.2661 1.2661 1.0674 1.0674 1.0851 1.0851 0.8545 0.8545 0.5603 0.5603 0.6784 0.6784 0.5651 0.5362 0.5362 0.4110 0.4110 0.1195 0.3257 0.3257 0.3377 0.3188 0.2905 0.2905 0.2397 0.2453 0.2534 0.2534 0.1993 0.1945 0.1619 0.1644 0.1706 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73916969 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403383.67408986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21766015 PAW double counting = 61710.72199087 -60089.18346336 entropy T*S EENTRO = -0.00168936 eigenvalues EBANDS = -2513.65646401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34396888 eV energy without entropy = -416.34227953 energy(sigma->0) = -416.34340577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.4789960E-01 (-0.3314342E-03) number of electron 674.0000010 magnetization -0.1896746 augmentation part 200.2405321 magnetization -0.1516136 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.130792 electrons x Angstroem Tr[quadrupol] -14420.191647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000500 eV added-field ion interaction -5.399879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29500E-01 rms(broyden)= 0.29500E-01 rms(prec ) = 0.31001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 24.8561 7.1466 2.9778 2.9778 2.5030 1.6431 1.6431 1.2662 1.2662 1.1233 1.1233 1.0415 1.0415 0.9755 0.9755 0.5603 0.5603 0.6854 0.6854 0.5934 0.5459 0.5459 0.4650 0.1195 0.3922 0.3922 0.3257 0.3257 0.3371 0.3073 0.2904 0.2904 0.2538 0.2396 0.2458 0.2499 0.1993 0.1945 0.1619 0.1644 0.1706 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.25192365 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403379.23563732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17820635 PAW double counting = 61714.75755107 -60093.24396972 entropy T*S EENTRO = -0.00162032 eigenvalues EBANDS = -2518.59123919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39186848 eV energy without entropy = -416.39024816 energy(sigma->0) = -416.39132838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.4175296E-01 (-0.3078834E-03) number of electron 674.0000010 magnetization -0.3088953 augmentation part 200.2325155 magnetization -0.2357480 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.147786 electrons x Angstroem Tr[quadrupol] -14420.256469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000639 eV added-field ion interaction -5.660544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25159E-01 rms(broyden)= 0.25158E-01 rms(prec ) = 0.27426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 25.1345 7.3580 3.2373 3.2373 2.3543 1.6360 1.6360 1.2663 1.2663 1.3149 1.2048 1.1220 1.1220 0.9667 0.9667 0.5603 0.5603 0.7006 0.7006 0.6183 0.6183 0.5551 0.5551 0.1195 0.4135 0.4135 0.3491 0.3258 0.3258 0.3267 0.2930 0.2930 0.2891 0.2538 0.2396 0.2455 0.2474 0.1993 0.1945 0.1619 0.1644 0.1706 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.99112096 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403381.99400148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15919398 PAW double counting = 61713.22277367 -60091.70357620 entropy T*S EENTRO = -0.00147766 eigenvalues EBANDS = -2515.60057171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43362145 eV energy without entropy = -416.43214379 energy(sigma->0) = -416.43312889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.3581785E-01 (-0.2281100E-03) number of electron 674.0000010 magnetization -0.2893614 augmentation part 200.2263707 magnetization -0.1874097 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.174869 electrons x Angstroem Tr[quadrupol] -14420.433101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction -6.697919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21086E-01 rms(broyden)= 0.21085E-01 rms(prec ) = 0.21760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 25.2400 7.7694 3.4766 3.4766 2.1863 2.1863 1.6178 1.6178 1.2662 1.2662 1.1360 1.1360 0.9702 0.9702 1.0173 0.5603 0.5603 0.7358 0.7358 0.6826 0.6826 0.5390 0.5390 0.5287 0.1195 0.3982 0.3982 0.3261 0.3261 0.3311 0.3311 0.2916 0.2916 0.2842 0.1993 0.1945 0.2537 0.2396 0.2453 0.2470 0.1619 0.1644 0.1706 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95348952 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403387.77467576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14505950 PAW double counting = 61709.79538741 -60088.28216706 entropy T*S EENTRO = -0.00142583 eigenvalues EBANDS = -2508.79802408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46943929 eV energy without entropy = -416.46801346 energy(sigma->0) = -416.46896402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.5211321E-01 (-0.1793393E-03) number of electron 674.0000010 magnetization -0.1755532 augmentation part 200.2201835 magnetization -0.0779401 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.192405 electrons x Angstroem Tr[quadrupol] -14420.492377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001083 eV added-field ion interaction -7.369561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16416E-01 rms(broyden)= 0.16415E-01 rms(prec ) = 0.17359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 25.1312 9.0878 2.8230 2.2525 2.1645 2.1645 1.2444 1.2444 1.4281 1.4281 1.0301 1.0301 0.8843 0.7822 0.7822 0.6676 0.6676 0.5545 0.5349 0.4322 0.4322 0.1094 0.3731 0.3731 0.3719 0.1591 0.1682 0.1702 0.1643 0.1947 0.1991 0.3376 0.3171 0.3107 0.2929 0.2816 0.2376 0.2520 0.2457 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28166005 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403391.30150563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11104490 PAW double counting = 61706.73835452 -60085.20870751 entropy T*S EENTRO = -0.00154300 eigenvalues EBANDS = -2504.63377284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52155250 eV energy without entropy = -416.52000950 energy(sigma->0) = -416.52103817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.4238840E-01 (-0.1147209E-03) number of electron 674.0000010 magnetization -0.1189716 augmentation part 200.2166436 magnetization -0.0533026 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192105 electrons x Angstroem Tr[quadrupol] -14420.405005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001080 eV added-field ion interaction -6.784902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11325E-01 rms(broyden)= 0.11325E-01 rms(prec ) = 0.12336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 25.1663 9.6073 2.8407 2.2306 2.2306 2.2249 1.2431 1.2431 1.4668 1.4668 0.9715 0.9715 0.9021 0.9021 0.8810 0.6629 0.6629 0.5731 0.5731 0.4683 0.4408 0.4408 0.1023 0.3598 0.3598 0.1599 0.1643 0.1701 0.1681 0.1947 0.1991 0.3409 0.3335 0.3070 0.3070 0.2962 0.2745 0.2517 0.2382 0.2440 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86632230 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403389.96484002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07437189 PAW double counting = 61706.23271066 -60084.67690235 entropy T*S EENTRO = -0.00165543 eigenvalues EBANDS = -2506.58686495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56394090 eV energy without entropy = -416.56228547 energy(sigma->0) = -416.56338909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10905 total energy-change (2. order) :-0.3244899E-01 (-0.4549772E-04) number of electron 674.0000010 magnetization -0.0781076 augmentation part 200.2167836 magnetization -0.0330948 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.195462 electrons x Angstroem Tr[quadrupol] -14420.431503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001118 eV added-field ion interaction -5.737121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88642E-02 rms(broyden)= 0.88638E-02 rms(prec ) = 0.10445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 25.1593 10.0402 2.8585 2.2568 2.1590 2.1590 1.5893 1.5893 1.2379 1.2379 1.4415 0.9023 0.9023 0.8908 0.7196 0.7196 0.6672 0.6672 0.5440 0.5201 0.0985 0.4523 0.4318 0.4318 0.3626 0.3626 0.1604 0.1643 0.1681 0.1701 0.1946 0.1991 0.3391 0.3159 0.3159 0.2977 0.2930 0.2685 0.2382 0.2522 0.2442 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.91406506 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403389.80258598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04162466 PAW double counting = 61705.76321404 -60084.21046522 entropy T*S EENTRO = -0.00177938 eigenvalues EBANDS = -2507.79338007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59638989 eV energy without entropy = -416.59461052 energy(sigma->0) = -416.59579677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.2695184E-01 (-0.2809390E-04) number of electron 674.0000010 magnetization 0.0049077 augmentation part 200.2180119 magnetization 0.0336250 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.200280 electrons x Angstroem Tr[quadrupol] -14420.186470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction -10.659021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80262E-02 rms(broyden)= 0.80259E-02 rms(prec ) = 0.10314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 24.9851 10.9065 2.8701 2.4547 2.2970 2.2970 1.7841 1.5649 1.5649 1.2423 1.2423 0.9551 0.9551 0.8815 0.8561 0.8561 0.6580 0.6580 0.5742 0.5742 0.5050 0.1015 0.4335 0.4335 0.3625 0.3625 0.3565 0.1597 0.1701 0.1680 0.1643 0.1947 0.1991 0.3233 0.3233 0.3161 0.2933 0.2802 0.2379 0.2563 0.2520 0.2446 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.99210958 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403390.11633543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01488022 PAW double counting = 61705.24434598 -60083.69823865 entropy T*S EENTRO = -0.00186574 eigenvalues EBANDS = -2502.55115471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62334173 eV energy without entropy = -416.62147599 energy(sigma->0) = -416.62271982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.2441105E-01 (-0.3379523E-04) number of electron 674.0000010 magnetization 0.0418962 augmentation part 200.2182827 magnetization 0.0468912 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.207999 electrons x Angstroem Tr[quadrupol] -14420.182848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001266 eV added-field ion interaction -11.690423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60500E-02 rms(broyden)= 0.60497E-02 rms(prec ) = 0.80516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 24.8281 11.5087 2.8465 2.8465 2.4899 2.4899 1.7954 1.4947 1.4947 1.2404 1.2404 0.9893 0.9893 0.9801 0.9801 0.8579 0.6751 0.6751 0.6039 0.6039 0.5161 0.1029 0.4284 0.4284 0.4343 0.3629 0.3629 0.1594 0.1701 0.1680 0.1643 0.1947 0.1991 0.3428 0.3234 0.3234 0.3103 0.2925 0.2788 0.2379 0.2512 0.2505 0.2446 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.96061463 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403391.36465434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99477858 PAW double counting = 61704.60830063 -60083.06546087 entropy T*S EENTRO = -0.00188934 eigenvalues EBANDS = -2500.27235906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64775278 eV energy without entropy = -416.64586344 energy(sigma->0) = -416.64712300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) :-0.8925259E-02 (-0.1593860E-04) number of electron 674.0000010 magnetization 0.0408193 augmentation part 200.2174661 magnetization 0.0355337 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.215443 electrons x Angstroem Tr[quadrupol] -14420.241675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction -12.108805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43113E-02 rms(broyden)= 0.43109E-02 rms(prec ) = 0.53550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 16.9545 9.2843 3.4913 2.5670 1.5979 1.5979 1.7390 1.7362 1.7362 1.0023 1.0023 1.0041 0.8952 0.8952 0.6279 0.6279 0.5574 0.5574 0.1075 0.4374 0.4374 0.4578 0.1625 0.1642 0.1689 0.1699 0.1953 0.3744 0.3441 0.3441 0.3257 0.3136 0.2224 0.3005 0.2868 0.2776 0.2406 0.2406 0.2479 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.54214112 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403393.06572352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98986166 PAW double counting = 61703.81083955 -60082.26605439 entropy T*S EENTRO = -0.00189115 eigenvalues EBANDS = -2498.15876831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65667804 eV energy without entropy = -416.65478689 energy(sigma->0) = -416.65604766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8075 total energy-change (2. order) : 0.3724644E-03 (-0.3629592E-05) number of electron 674.0000010 magnetization 0.0076310 augmentation part 200.2180772 magnetization 0.0030420 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.218297 electrons x Angstroem Tr[quadrupol] -14420.329519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction -11.617872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27545E-02 rms(broyden)= 0.27542E-02 rms(prec ) = 0.31219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 16.9824 9.4386 3.8639 2.5064 1.7571 1.7350 1.7350 1.6049 1.6049 1.3138 1.0247 1.0247 0.8823 0.8823 0.6964 0.6314 0.6207 0.5308 0.5308 0.4588 0.4362 0.4362 0.0975 0.3570 0.3484 0.3484 0.1953 0.1626 0.1704 0.1686 0.1641 0.3137 0.3219 0.2226 0.2934 0.2867 0.2757 0.2404 0.2404 0.2473 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.03303777 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403394.33627999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99430627 PAW double counting = 61703.63040003 -60082.08709235 entropy T*S EENTRO = -0.00185772 eigenvalues EBANDS = -2497.38173659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65630557 eV energy without entropy = -416.65444786 energy(sigma->0) = -416.65568634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7943 total energy-change (2. order) :-0.2033294E-02 (-0.4102747E-05) number of electron 674.0000010 magnetization -0.0092320 augmentation part 200.2181861 magnetization -0.0079194 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.222020 electrons x Angstroem Tr[quadrupol] -14420.366347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001442 eV added-field ion interaction -11.816001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23577E-02 rms(broyden)= 0.23574E-02 rms(prec ) = 0.30208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 16.9716 9.9321 4.0474 2.4743 1.5842 1.5842 1.8046 1.8046 1.6550 1.6550 1.0390 1.0390 0.9971 0.9971 0.7700 0.6287 0.6287 0.5627 0.5627 0.4387 0.4387 0.4357 0.4357 0.0978 0.3563 0.3563 0.1624 0.1642 0.1686 0.1703 0.1952 0.3245 0.3205 0.3104 0.2229 0.2904 0.2848 0.2742 0.2403 0.2403 0.2472 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83486021 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403395.12165219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99264436 PAW double counting = 61703.16166203 -60081.61711726 entropy T*S EENTRO = -0.00185621 eigenvalues EBANDS = -2496.39979682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65833887 eV energy without entropy = -416.65648266 energy(sigma->0) = -416.65772013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7914 total energy-change (2. order) :-0.1566668E-02 (-0.4155952E-05) number of electron 674.0000010 magnetization -0.0183614 augmentation part 200.2180289 magnetization -0.0146414 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.225077 electrons x Angstroem Tr[quadrupol] -14420.396369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001482 eV added-field ion interaction -11.978747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21558E-02 rms(broyden)= 0.21556E-02 rms(prec ) = 0.28441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 16.9892 10.4358 4.1495 2.4751 2.2225 1.5536 1.5536 1.7785 1.7060 1.7060 1.0372 1.0372 1.0017 1.0017 0.8838 0.6383 0.6383 0.5602 0.5602 0.5999 0.0988 0.4398 0.4398 0.4528 0.3605 0.3566 0.1626 0.1642 0.1703 0.1688 0.1952 0.3316 0.3191 0.3191 0.3126 0.2229 0.2873 0.2847 0.2720 0.2397 0.2397 0.2442 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.67207465 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403395.80539567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99173933 PAW double counting = 61702.76170157 -60081.21288126 entropy T*S EENTRO = -0.00186247 eigenvalues EBANDS = -2495.55819869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65990554 eV energy without entropy = -416.65804307 energy(sigma->0) = -416.65928471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7230 total energy-change (2. order) :-0.9569968E-03 (-0.2250643E-05) number of electron 674.0000010 magnetization -0.0190825 augmentation part 200.2179639 magnetization -0.0135366 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.226348 electrons x Angstroem Tr[quadrupol] -14420.405231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001499 eV added-field ion interaction -12.046351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19373E-02 rms(broyden)= 0.19370E-02 rms(prec ) = 0.25454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 16.9931 10.8725 4.2588 2.4753 2.3322 1.7749 1.7749 1.7717 1.5568 1.5568 1.0460 1.0460 1.0651 0.9178 0.9178 0.7143 0.6259 0.6259 0.5593 0.5593 0.4760 0.4760 0.1016 0.4185 0.4185 0.3575 0.3575 0.1637 0.1640 0.1695 0.1695 0.1952 0.3249 0.3249 0.3161 0.2228 0.2971 0.2872 0.2800 0.2682 0.2398 0.2398 0.2434 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60445409 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403396.03631731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99085604 PAW double counting = 61702.59221166 -60081.04060783 entropy T*S EENTRO = -0.00186284 eigenvalues EBANDS = -2495.26251334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66086253 eV energy without entropy = -416.65899970 energy(sigma->0) = -416.66024159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6594 total energy-change (2. order) :-0.5950266E-03 (-0.1260955E-05) number of electron 674.0000010 magnetization -0.0046211 augmentation part 200.2178680 magnetization 0.0010227 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.227430 electrons x Angstroem Tr[quadrupol] -14420.414729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001513 eV added-field ion interaction -12.103970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15110E-02 rms(broyden)= 0.15106E-02 rms(prec ) = 0.19940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 13.8635 10.8083 3.9777 2.2888 2.1826 1.8472 1.8472 1.4263 1.4263 1.3020 1.3020 0.9438 0.9438 0.7230 0.7230 0.6787 0.6162 0.5388 0.5388 0.1091 0.4222 0.3953 0.3953 0.3658 0.1636 0.1636 0.1690 0.1702 0.2115 0.3400 0.3285 0.3163 0.2902 0.2902 0.2763 0.2621 0.2473 0.2430 0.2430 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.54682058 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403396.30288072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99062962 PAW double counting = 61702.64515159 -60081.09294402 entropy T*S EENTRO = -0.00186456 eigenvalues EBANDS = -2494.93928706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66145756 eV energy without entropy = -416.65959300 energy(sigma->0) = -416.66083604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6378 total energy-change (2. order) :-0.2422337E-03 (-0.5675125E-06) number of electron 674.0000010 magnetization -0.0036632 augmentation part 200.2176485 magnetization -0.0014862 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.228502 electrons x Angstroem Tr[quadrupol] -14420.430923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001528 eV added-field ion interaction -12.161003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67935E-03 rms(broyden)= 0.67860E-03 rms(prec ) = 0.85799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 13.8808 10.9942 4.1264 2.3625 2.2295 1.8283 1.8283 1.4565 1.4565 1.2603 1.2603 1.0498 1.0498 0.7418 0.7418 0.6923 0.6216 0.5399 0.5399 0.1062 0.4592 0.4255 0.3966 0.3966 0.1639 0.1639 0.1695 0.1695 0.3544 0.2124 0.3307 0.3251 0.3136 0.2905 0.2854 0.2748 0.2547 0.2472 0.2423 0.2423 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.48977330 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403396.72745887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99142576 PAW double counting = 61702.85967635 -60081.30811588 entropy T*S EENTRO = -0.00186823 eigenvalues EBANDS = -2494.45804924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66169979 eV energy without entropy = -416.65983157 energy(sigma->0) = -416.66107705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4846 total energy-change (2. order) :-0.1350720E-03 (-0.3122156E-06) number of electron 674.0000010 magnetization -0.0009027 augmentation part 200.2177077 magnetization 0.0007005 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.229632 electrons x Angstroem Tr[quadrupol] -14420.410996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -12.906263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41654E-03 rms(broyden)= 0.41537E-03 rms(prec ) = 0.48013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 13.7581 11.3466 4.0977 2.5030 2.2606 1.8071 1.8071 1.2659 1.2659 1.3575 1.3575 1.2746 1.2746 0.7953 0.7953 0.6883 0.6574 0.5447 0.5447 0.5596 0.1018 0.4214 0.3880 0.3880 0.1642 0.1642 0.1694 0.1694 0.3675 0.3539 0.2104 0.3330 0.3234 0.3032 0.2907 0.2821 0.2733 0.2432 0.2432 0.2412 0.2476 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.74449811 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.05870488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99171328 PAW double counting = 61702.87742429 -60081.32639462 entropy T*S EENTRO = -0.00186253 eigenvalues EBANDS = -2493.38142553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66183487 eV energy without entropy = -416.65997234 energy(sigma->0) = -416.66121402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4418 total energy-change (2. order) :-0.1549791E-03 (-0.2180211E-06) number of electron 674.0000010 magnetization 0.0012269 augmentation part 200.2177761 magnetization 0.0019018 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.230418 electrons x Angstroem Tr[quadrupol] -14420.385454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001553 eV added-field ion interaction -13.637955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23917E-03 rms(broyden)= 0.23718E-03 rms(prec ) = 0.29496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 13.7403 11.5981 4.1223 2.5227 2.5227 2.1767 1.2802 1.2802 1.4955 1.4955 1.4841 1.3034 1.3034 0.8117 0.8117 0.7569 0.6876 0.6166 0.5469 0.5469 0.5108 0.1036 0.4205 0.4033 0.4033 0.1639 0.1639 0.1695 0.1695 0.2107 0.3456 0.3456 0.3266 0.3266 0.3039 0.2899 0.2820 0.2730 0.2425 0.2425 0.2408 0.2477 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.01279574 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.27297404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99168351 PAW double counting = 61702.92135553 -60081.37064080 entropy T*S EENTRO = -0.00186410 eigenvalues EBANDS = -2492.43526268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66198984 eV energy without entropy = -416.66012574 energy(sigma->0) = -416.66136848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5127 total energy-change (2. order) :-0.1127686E-03 (-0.1859351E-06) number of electron 674.0000010 magnetization -0.0015843 augmentation part 200.2178482 magnetization -0.0013973 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.229554 electrons x Angstroem Tr[quadrupol] -14420.812003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001542 eV added-field ion interaction -5.367951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11806E-02 rms(broyden)= 0.11801E-02 rms(prec ) = 0.17341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 13.5846 11.5505 4.1450 2.5205 2.5205 2.2050 1.4072 1.4072 1.6321 1.4708 1.4708 1.2967 1.2967 0.9953 0.8059 0.8059 0.6329 0.6329 0.6418 0.0477 0.5360 0.5360 0.5204 0.4238 0.3868 0.3868 0.1605 0.1642 0.1682 0.1702 0.3535 0.3338 0.2113 0.3198 0.3035 0.2886 0.2855 0.2779 0.2738 0.2380 0.2426 0.2426 0.2480 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28281072 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.49286288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99181586 PAW double counting = 61702.94794186 -60081.39743663 entropy T*S EENTRO = -0.00186148 eigenvalues EBANDS = -2500.48542706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66210261 eV energy without entropy = -416.66024113 energy(sigma->0) = -416.66148212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2644 total energy-change (2. order) :-0.4735852E-04 (-0.1586685E-07) number of electron 674.0000010 magnetization 0.0012658 augmentation part 200.2178642 magnetization 0.0021153 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.229313 electrons x Angstroem Tr[quadrupol] -14421.021229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001538 eV added-field ion interaction -1.257224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82165E-03 rms(broyden)= 0.82108E-03 rms(prec ) = 0.12165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 12.0399 9.6297 3.5337 2.4539 2.4539 1.7845 1.7845 1.3326 1.3326 1.0615 1.0615 0.9023 0.8529 0.8529 0.7020 0.7020 0.7117 0.6221 0.0419 0.5545 0.4824 0.4824 0.4095 0.3858 0.1779 0.1642 0.1687 0.1706 0.3526 0.3400 0.3270 0.3042 0.2900 0.2723 0.2723 0.2439 0.2439 0.2404 0.2471 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39354085 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.49061334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99162298 PAW double counting = 61702.93085638 -60081.38039258 entropy T*S EENTRO = -0.00186173 eigenvalues EBANDS = -2504.59821953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66214997 eV energy without entropy = -416.66028824 energy(sigma->0) = -416.66152939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) :-0.2296938E-04 (-0.1365158E-07) number of electron 674.0000010 magnetization -0.0001628 augmentation part 200.2178276 magnetization -0.0000795 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.229796 electrons x Angstroem Tr[quadrupol] -14421.129118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001545 eV added-field ion interaction 0.797004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19376E-03 rms(broyden)= 0.19121E-03 rms(prec ) = 0.25263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2616 12.1091 9.6508 3.6130 3.0824 2.4213 1.7776 1.7776 1.4706 1.4706 1.0458 1.0458 0.8669 0.8669 0.8439 0.7645 0.7645 0.7268 0.0302 0.6245 0.5441 0.5441 0.4867 0.1795 0.1644 0.1706 0.1685 0.3855 0.3855 0.3572 0.3572 0.3463 0.3255 0.3050 0.2896 0.2721 0.2721 0.2451 0.2451 0.2401 0.2471 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44776267 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.55335671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99177924 PAW double counting = 61702.93426551 -60081.38378438 entropy T*S EENTRO = -0.00186405 eigenvalues EBANDS = -2506.58989222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66217294 eV energy without entropy = -416.66030889 energy(sigma->0) = -416.66155159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4216 total energy-change (2. order) :-0.7310653E-04 (-0.1000395E-06) number of electron 674.0000010 magnetization 0.0011086 augmentation part 200.2177915 magnetization 0.0014063 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.231058 electrons x Angstroem Tr[quadrupol] -14421.136151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001562 eV added-field ion interaction 0.801381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10551E-02 rms(broyden)= 0.10546E-02 rms(prec ) = 0.15431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 12.0971 9.7771 3.8196 3.1514 2.4720 1.7799 1.7799 1.4930 1.4930 1.0732 1.0732 0.8511 0.8511 0.8463 0.7738 0.7738 0.7251 0.0180 0.6251 0.5649 0.5649 0.5191 0.4792 0.3922 0.3922 0.1645 0.1760 0.1684 0.1709 0.3551 0.3386 0.3252 0.2087 0.3044 0.2917 0.2724 0.2724 0.2441 0.2441 0.2485 0.2485 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45212281 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.64942137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99174875 PAW double counting = 61702.93011631 -60081.37959701 entropy T*S EENTRO = -0.00186568 eigenvalues EBANDS = -2506.49826687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66224605 eV energy without entropy = -416.66038037 energy(sigma->0) = -416.66162416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2775 total energy-change (2. order) :-0.1241155E-04 (-0.2184191E-07) number of electron 674.0000010 magnetization 0.0005980 augmentation part 200.2177711 magnetization 0.0005856 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.231530 electrons x Angstroem Tr[quadrupol] -14421.141273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001568 eV added-field ion interaction 0.803018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10123E-02 rms(broyden)= 0.10119E-02 rms(prec ) = 0.14912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 12.1259 9.8078 4.0207 3.2109 2.5030 1.7820 1.7820 1.5355 1.5355 1.1042 1.1042 0.8549 0.8549 0.8287 0.8287 0.0217 0.7001 0.7001 0.7148 0.6872 0.6100 0.5546 0.4928 0.4035 0.4035 0.1648 0.1684 0.1717 0.1748 0.1889 0.3683 0.3557 0.3358 0.3272 0.3044 0.2925 0.2744 0.2721 0.2482 0.2482 0.2486 0.2435 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45375382 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.74156749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99192757 PAW double counting = 61702.92266812 -60081.37215734 entropy T*S EENTRO = -0.00186668 eigenvalues EBANDS = -2506.40793346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66225846 eV energy without entropy = -416.66039178 energy(sigma->0) = -416.66163623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1810532E-04 (-0.1077343E-07) number of electron 674.0000010 magnetization 0.0003670 augmentation part 200.2177766 magnetization 0.0004533 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.231845 electrons x Angstroem Tr[quadrupol] -14421.110163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001573 eV added-field ion interaction 0.112373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71932E-03 rms(broyden)= 0.71866E-03 rms(prec ) = 0.10600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 12.1638 9.8277 4.1852 3.3088 2.5396 1.8036 1.8036 1.6178 1.6178 1.1110 1.1110 0.8987 0.8987 0.9394 0.9394 0.6927 0.6927 0.7397 0.7071 0.0238 0.5872 0.5306 0.4971 0.4971 0.4178 0.3840 0.3840 0.1825 0.1648 0.1683 0.1715 0.1715 0.3517 0.3373 0.3258 0.3043 0.2919 0.2752 0.2722 0.2470 0.2470 0.2452 0.2452 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76310374 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.80292548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99202151 PAW double counting = 61702.90923271 -60081.35876390 entropy T*S EENTRO = -0.00186546 eigenvalues EBANDS = -2505.65599669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66227656 eV energy without entropy = -416.66041110 energy(sigma->0) = -416.66165474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2727 total energy-change (2. order) :-0.3159457E-04 (-0.1901081E-07) number of electron 674.0000010 magnetization -0.0000610 augmentation part 200.2177781 magnetization 0.0000173 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.232270 electrons x Angstroem Tr[quadrupol] -14421.079007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001578 eV added-field ion interaction -0.580427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47539E-03 rms(broyden)= 0.47439E-03 rms(prec ) = 0.69847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 10.6527 5.9795 4.2850 3.1758 2.6333 1.8743 1.6453 1.6453 1.4672 1.0910 1.0114 0.8121 0.8121 0.7441 0.7441 0.7519 0.0222 0.6316 0.5313 0.5313 0.4701 0.4051 0.1674 0.1682 0.1690 0.1764 0.3807 0.3523 0.3324 0.3324 0.2180 0.3212 0.3212 0.3020 0.2850 0.2755 0.2589 0.2419 0.2465 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07029872 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.85976083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99208515 PAW double counting = 61702.88666532 -60081.33618423 entropy T*S EENTRO = -0.00186476 eigenvalues EBANDS = -2504.90646453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66230816 eV energy without entropy = -416.66044340 energy(sigma->0) = -416.66168657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2775 total energy-change (2. order) :-0.2244462E-04 (-0.2294389E-07) number of electron 674.0000010 magnetization -0.0013656 augmentation part 200.2177731 magnetization -0.0012166 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.232762 electrons x Angstroem Tr[quadrupol] -14421.047921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001585 eV added-field ion interaction -1.276129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35754E-03 rms(broyden)= 0.35622E-03 rms(prec ) = 0.53139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 10.6983 6.1569 5.0689 3.1737 2.6555 1.8915 1.6587 1.6587 1.4727 1.1009 1.1009 0.8911 0.8911 0.7483 0.6924 0.6924 0.7026 0.0212 0.6034 0.5094 0.5094 0.4176 0.4053 0.1676 0.1685 0.1685 0.1768 0.3806 0.2176 0.3185 0.3185 0.3507 0.3189 0.3189 0.2969 0.2842 0.2732 0.2588 0.2487 0.2458 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37458926 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.92233266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99216285 PAW double counting = 61702.86206355 -60081.31164021 entropy T*S EENTRO = -0.00186512 eigenvalues EBANDS = -2504.14822528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66233060 eV energy without entropy = -416.66046548 energy(sigma->0) = -416.66170890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2446 total energy-change (2. order) :-0.1362941E-04 (-0.8609857E-08) number of electron 674.0000010 magnetization -0.0010385 augmentation part 200.2177839 magnetization -0.0006147 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.232982 electrons x Angstroem Tr[quadrupol] -14421.014443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001588 eV added-field ion interaction -1.972471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24269E-03 rms(broyden)= 0.24074E-03 rms(prec ) = 0.35534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 10.7543 6.1505 5.6180 3.1748 2.8175 1.8639 1.7903 1.7903 1.4872 1.1550 1.1550 0.9200 0.9200 0.7409 0.7409 0.0233 0.7126 0.6802 0.6504 0.5119 0.5119 0.4233 0.4141 0.4141 0.1671 0.1679 0.1695 0.1767 0.1979 0.3562 0.3282 0.3282 0.3199 0.3199 0.2256 0.2978 0.2846 0.2746 0.2589 0.2488 0.2464 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.67824496 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.94178627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99214200 PAW double counting = 61702.84783430 -60081.29744882 entropy T*S EENTRO = -0.00186420 eigenvalues EBANDS = -2503.43238321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66234423 eV energy without entropy = -416.66048003 energy(sigma->0) = -416.66172283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.7046547E-05 (-0.8587564E-08) number of electron 674.0000010 magnetization -0.0010385 augmentation part 200.2177839 magnetization -0.0006147 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.233146 electrons x Angstroem Tr[quadrupol] -14420.980410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction -2.669473 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98124047 Ewald energy TEWEN = 353454.54228369 -Hartree energ DENC = -403397.95720449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99215483 PAW double counting = 61702.83770523 -60081.28728118 entropy T*S EENTRO = -0.00186454 eigenvalues EBANDS = -2502.72001861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66235128 eV energy without entropy = -416.66048674 energy(sigma->0) = -416.66172977 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8055 2 -73.7958 3 -73.7988 4 -73.8060 5 -73.8057 6 -73.8067 7 -73.8036 8 -73.8105 9 -73.8137 10 -73.7945 11 -73.8057 12 -73.7936 13 -73.8096 14 -73.8026 15 -73.8094 16 -73.8000 17 -74.3184 18 -74.3299 19 -74.3164 20 -74.3187 21 -74.3157 22 -74.3296 23 -74.3160 24 -74.3367 25 -74.3225 26 -74.3181 27 -74.3222 28 -74.3179 29 -74.3277 30 -74.3247 31 -74.3242 32 -74.3308 33 -74.3471 34 -74.3198 35 -74.3432 36 -74.3257 37 -74.3147 38 -74.3084 39 -74.3183 40 -74.3201 41 -74.3227 42 -74.3182 43 -74.3250 44 -74.3203 45 -74.3051 46 -74.3192 47 -74.3430 48 -74.3097 49 -73.8260 50 -73.7844 51 -73.8337 52 -73.7992 53 -73.8601 54 -73.7781 55 -73.8172 56 -73.8063 57 -73.8021 58 -73.8021 59 -73.8016 60 -73.7980 61 -73.8172 62 -73.8470 63 -73.7927 64 -73.8090 65 -40.3681 66 -39.7366 67 -39.6994 68 -40.1459 69 -76.6675 70 -76.3185 71 -76.5379 72 -76.6200 73 -94.9630 E-fermi : -0.1540 XC(G=0): -5.1412 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reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71473 E6 (eV) : -19.9426 E8 (eV) : -17.7721 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388987.87554388341.07532************ -458.01539 -155.60276 45.78970 Hartree399262.76566398740.85310************ -293.85425 -152.26264 56.55359 E(xc) -2991.25279 -2991.54396 -3010.23277 -0.61816 -0.13166 -0.01636 Local ************************806299.00122 726.25554 300.80630 -107.10684 n-local 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-.711E+01 -.552E-05 -.516E-04 0.746E-03 ----------------------------------------------------------------------------------------------- -.678E+02 -.357E+02 -.167E+02 0.682E-12 0.853E-13 -.248E-10 0.678E+02 0.357E+02 0.170E+02 -.670E-04 -.309E-03 -.218E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00194 6.36612 0.01967 0.002308 -0.002118 -0.006451 9.61869 8.76658 0.01599 0.000160 -0.001892 0.002641 8.23242 6.36685 0.01873 -0.000416 -0.001399 -0.010591 6.84445 8.76714 0.02583 0.000700 -0.002567 -0.006551 12.38708 3.96465 0.02077 0.005283 -0.002175 -0.006136 11.00380 1.56236 0.03038 0.001198 -0.001250 0.002370 9.61792 3.96444 0.02205 -0.000272 -0.002269 -0.010812 2.68880 1.56536 0.02147 0.000078 0.002821 0.000931 15.15995 8.76641 0.03073 0.004370 -0.002102 -0.003153 13.77193 6.36757 0.01642 0.003188 -0.001954 -0.001723 12.38725 8.76592 0.02268 0.002567 -0.002271 0.003199 5.45884 6.36652 0.01584 0.002521 -0.000572 -0.006430 8.23092 1.56240 0.02642 0.001526 0.000193 -0.003408 6.84666 3.96359 0.01995 0.000720 -0.000128 -0.010192 5.45997 1.56319 0.02567 0.001049 -0.001343 -0.004396 4.07335 3.96401 0.01625 -0.000046 0.000629 -0.010862 12.38784 7.16125 2.31745 0.002757 -0.002834 -0.006819 11.00380 4.75780 2.31666 0.005597 -0.002340 -0.020541 9.61862 7.16425 2.31361 0.004386 -0.004424 -0.009231 13.77403 4.76045 2.30781 0.002334 -0.002518 -0.006116 11.00367 9.56081 2.32326 0.003314 0.003334 -0.006852 4.07770 2.36192 2.31948 0.001592 0.004924 -0.006958 8.23491 9.56575 2.31445 -0.004643 0.005388 -0.019411 12.39333 2.35832 2.32224 -0.006830 0.007533 0.003119 8.23224 4.76043 2.31087 -0.003860 -0.005531 -0.011183 6.84378 7.16146 2.31273 0.000372 -0.003187 -0.004993 5.45887 4.75923 2.30672 -0.000244 -0.000622 -0.018738 15.16017 7.15923 2.31627 0.000214 0.000663 -0.006533 9.61909 2.35590 2.32111 -0.004327 0.007166 -0.001117 13.77340 9.56075 2.32618 0.003262 -0.001028 -0.003764 6.84588 2.35914 2.32145 0.005052 0.005811 -0.009712 16.54729 9.55544 2.33397 -0.000623 0.004578 -0.008289 5.46107 3.15298 4.57296 0.007272 -0.001246 -0.010246 4.06929 5.55325 4.55344 -0.004527 0.003454 0.000818 2.68496 3.15294 4.57472 -0.005497 -0.000272 -0.006427 12.38428 5.55114 4.56834 0.003101 0.001329 -0.010187 6.84626 0.75649 4.58641 0.002237 0.000399 -0.005500 11.00233 7.95749 4.58018 0.001969 0.002319 -0.012071 4.07321 0.75886 4.58175 0.000067 -0.001294 -0.007223 13.77388 7.96199 4.57645 0.001736 0.004006 -0.004547 9.62249 5.55338 4.56390 0.004356 -0.004216 -0.028537 8.24015 3.15168 4.57011 -0.016095 -0.001646 -0.025245 6.84610 5.55559 4.55415 -0.010143 -0.004622 -0.028357 11.00583 3.14643 4.57811 0.005647 0.000526 -0.018570 8.23122 7.97235 4.56048 -0.001555 0.032323 -0.046089 1.30074 0.75531 4.58584 -0.002093 0.002950 -0.008892 5.45947 7.95204 4.58846 0.002076 0.003282 -0.015547 9.61865 0.75267 4.59000 -0.002612 0.004469 -0.006774 6.84679 3.93938 6.83968 -0.040523 -0.015117 -0.112062 5.45579 1.54426 6.88501 0.003155 -0.002585 -0.013482 4.05352 3.94176 6.84247 -0.004210 -0.014260 -0.029566 8.23136 1.54851 6.88809 0.000665 -0.007765 -0.034481 5.45554 6.35055 6.84424 -0.007602 0.022585 -0.033806 15.15424 8.75422 6.89161 -0.000982 0.002418 -0.012907 13.75451 6.35979 6.84183 -0.003713 -0.001349 -0.004152 12.38484 8.75557 6.88613 -0.001932 0.006776 -0.013314 2.68015 1.54570 6.88490 0.004369 0.003200 -0.017788 12.37887 3.95014 6.87698 0.005252 0.004175 -0.012508 10.99919 1.54884 6.89168 0.000689 0.001371 -0.020445 9.62544 3.94651 6.86728 0.058454 0.003953 -0.150490 9.61682 8.75790 6.87992 -0.003027 -0.000776 -0.018374 8.24511 6.37645 6.81329 0.029732 0.046819 -0.071213 6.84667 8.75742 6.88433 -0.000313 -0.001235 -0.017258 11.00204 6.35479 6.87668 -0.011684 -0.006679 -0.019834 8.21089 3.97309 9.52001 0.812167 -0.581540 -0.978436 8.18744 5.45192 8.71566 0.201809 -0.411202 0.108994 5.54543 4.87511 9.57045 0.199275 -0.127847 0.126995 4.71270 6.16929 9.55404 -0.158831 0.249206 0.138412 7.76896 4.82692 9.38398 -1.069346 1.958153 -0.738656 4.70890 5.25280 9.23339 -0.027885 0.009679 0.000835 8.54802 3.30257 10.91326 -0.155552 -0.954990 1.421283 6.38221 4.51146 11.47619 -0.239902 -0.562745 0.571593 7.82504 4.40358 11.56819 0.390713 0.339480 0.372756 ----------------------------------------------------------------------------------- total drift: -0.000194 0.000371 0.002287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3770773924 eV energy without entropy= -454.3752128549 energy(sigma->0) = -454.37645588 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.199 7.839 42 0.366 0.274 7.198 7.837 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.842 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.218 7.801 50 0.374 0.213 7.205 7.793 51 0.367 0.212 7.211 7.790 52 0.375 0.214 7.204 7.793 53 0.365 0.216 7.210 7.790 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.792 60 0.376 0.216 7.213 7.805 61 0.376 0.216 7.201 7.793 62 0.386 0.228 7.222 7.836 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.794 65 1.183 0.784 0.415 2.382 66 1.146 0.671 0.331 2.148 67 1.163 0.648 0.354 2.165 68 1.184 0.637 0.357 2.177 69 0.148 0.644 0.000 0.792 70 0.148 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.155 0.625 0.000 0.780 73 0.524 0.688 0.109 1.320 -------------------------------------------------- tot 29.49 21.58 462.43 513.51 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 0.000 0.000 -0.000 67 0.000 0.000 0.000 0.000 68 0.000 -0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6160.839 User time (sec): 5008.093 System time (sec): 1152.746 Elapsed time (sec): 6175.304 Maximum memory used (kb): 218400. Average memory used (kb): N/A Minor page faults: 182697 Major page faults: 9 Voluntary context switches: 3666