vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:14:44 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 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 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 23 2.79 26 2.80 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 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 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 2.76 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 37 2.77 30 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 24 2.77 31 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 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 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 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 26 2.77 40 2.77 27 2.77 20 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 24 2.77 32 2.77 31 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 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 35 2.78 51 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 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- 30 2.77 40 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 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 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 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77 62 2.78 45 2.78 64 2.80 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.81 59 2.81 45 0.328 0.830 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 43 2.78 41 2.78 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78 47 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 63 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.77 66 2.78 44 2.81 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.77 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.30 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 53 2.79 45 2.79 49 2.79 43 2.79 63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.80 36 2.81 65 0.581 0.357 0.331- 71 0.98 66 2.01 73 2.07 66 0.466 0.551 0.306- 69 1.01 65 2.01 62 2.30 60 2.78 67 0.244 0.509 0.331- 70 0.99 68 1.54 68 0.102 0.646 0.330- 70 0.98 67 1.54 69 0.407 0.565 0.334- 66 1.01 70 0.151 0.553 0.316- 68 0.98 67 0.99 71 0.599 0.341 0.364- 65 0.98 72 0.345 0.461 0.394- 73 0.461 0.483 0.385- 65 2.07 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660803310 0.662990690 0.000686380 0.411029100 0.913052560 0.000585110 0.410958940 0.663088080 0.000676570 0.160787100 0.913079730 0.000940210 0.910783120 0.412896150 0.000719870 0.911107890 0.162723000 0.001065070 0.661018730 0.412895950 0.000776640 0.160939410 0.163021540 0.000664700 0.910871640 0.913017610 0.001127280 0.910594190 0.663166720 0.000589270 0.660760360 0.912997380 0.000828650 0.160848420 0.663045850 0.000576670 0.660989400 0.162764030 0.000924330 0.411105990 0.412839190 0.000719790 0.411048950 0.162797980 0.000852450 0.160939970 0.412866360 0.000525890 0.744397630 0.745775700 0.079756960 0.744663230 0.495444100 0.079765510 0.494360250 0.746139100 0.079663530 0.994462760 0.495735470 0.079413810 0.494533430 0.995728240 0.079976870 0.244635370 0.245814520 0.079704490 0.244546120 0.996195710 0.079666750 0.995002550 0.245442700 0.079907750 0.494497170 0.495802920 0.079631110 0.244319820 0.745808040 0.079715950 0.244476300 0.495661120 0.079426180 0.994641290 0.745548250 0.079799290 0.744959370 0.245278000 0.079918500 0.744449820 0.995672940 0.080090690 0.494561680 0.245625670 0.079881990 0.994978910 0.994974050 0.080412090 0.328376980 0.328211050 0.157288350 0.077893480 0.578240680 0.156794500 0.077779540 0.328212490 0.157323650 0.827888680 0.578011400 0.157203410 0.578125510 0.078710340 0.157830240 0.577992410 0.828580190 0.157632930 0.327836970 0.078826860 0.157652530 0.827726960 0.829070110 0.157552170 0.578377640 0.578312350 0.157266180 0.579066680 0.328170390 0.157364480 0.328075870 0.578509920 0.157039730 0.828417210 0.327777680 0.157674420 0.327572630 0.829529090 0.157216150 0.077939900 0.078386310 0.157826320 0.078565690 0.827540230 0.158212150 0.828379580 0.078214600 0.158003810 0.413003750 0.409786210 0.235695050 0.411737690 0.160788640 0.236881550 0.160745230 0.409495060 0.235249930 0.661715060 0.161122790 0.237114330 0.161627180 0.660264860 0.236246090 0.910902640 0.911570380 0.237215750 0.909316440 0.662026540 0.235461670 0.661003430 0.911745550 0.236968890 0.161260940 0.160652520 0.236885930 0.910673840 0.411146520 0.236643220 0.911231900 0.161229990 0.237163920 0.661738650 0.411191220 0.237021720 0.411343640 0.911567880 0.236734840 0.412231060 0.662079130 0.235646680 0.161746070 0.911571090 0.236933320 0.661283320 0.661553440 0.236662920 0.581282440 0.357303560 0.331244610 0.466482130 0.550873320 0.305840980 0.243788450 0.508995380 0.331177530 0.102375800 0.645542070 0.330376180 0.407345740 0.564809860 0.334174600 0.151145770 0.553224420 0.316366350 0.598751880 0.341495880 0.364498750 0.344604160 0.460778260 0.394188890 0.460738980 0.483311840 0.384516320 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66080331 0.66299069 0.00068638 0.41102910 0.91305256 0.00058511 0.41095894 0.66308808 0.00067657 0.16078710 0.91307973 0.00094021 0.91078312 0.41289615 0.00071987 0.91110789 0.16272300 0.00106507 0.66101873 0.41289595 0.00077664 0.16093941 0.16302154 0.00066470 0.91087164 0.91301761 0.00112728 0.91059419 0.66316672 0.00058927 0.66076036 0.91299738 0.00082865 0.16084842 0.66304585 0.00057667 0.66098940 0.16276403 0.00092433 0.41110599 0.41283919 0.00071979 0.41104895 0.16279798 0.00085245 0.16093997 0.41286636 0.00052589 0.74439763 0.74577570 0.07975696 0.74466323 0.49544410 0.07976551 0.49436025 0.74613910 0.07966353 0.99446276 0.49573547 0.07941381 0.49453343 0.99572824 0.07997687 0.24463537 0.24581452 0.07970449 0.24454612 0.99619571 0.07966675 0.99500255 0.24544270 0.07990775 0.49449717 0.49580292 0.07963111 0.24431982 0.74580804 0.07971595 0.24447630 0.49566112 0.07942618 0.99464129 0.74554825 0.07979929 0.74495937 0.24527800 0.07991850 0.74444982 0.99567294 0.08009069 0.49456168 0.24562567 0.07988199 0.99497891 0.99497405 0.08041209 0.32837698 0.32821105 0.15728835 0.07789348 0.57824068 0.15679450 0.07777954 0.32821249 0.15732365 0.82788868 0.57801140 0.15720341 0.57812551 0.07871034 0.15783024 0.57799241 0.82858019 0.15763293 0.32783697 0.07882686 0.15765253 0.82772696 0.82907011 0.15755217 0.57837764 0.57831235 0.15726618 0.57906668 0.32817039 0.15736448 0.32807587 0.57850992 0.15703973 0.82841721 0.32777768 0.15767442 0.32757263 0.82952909 0.15721615 0.07793990 0.07838631 0.15782632 0.07856569 0.82754023 0.15821215 0.82837958 0.07821460 0.15800381 0.41300375 0.40978621 0.23569505 0.41173769 0.16078864 0.23688155 0.16074523 0.40949506 0.23524993 0.66171506 0.16112279 0.23711433 0.16162718 0.66026486 0.23624609 0.91090264 0.91157038 0.23721575 0.90931644 0.66202654 0.23546167 0.66100343 0.91174555 0.23696889 0.16126094 0.16065252 0.23688593 0.91067384 0.41114652 0.23664322 0.91123190 0.16122999 0.23716392 0.66173865 0.41119122 0.23702172 0.41134364 0.91156788 0.23673484 0.41223106 0.66207913 0.23564668 0.16174607 0.91157109 0.23693332 0.66128332 0.66155344 0.23666292 0.58128244 0.35730356 0.33124461 0.46648213 0.55087332 0.30584098 0.24378845 0.50899538 0.33117753 0.10237580 0.64554207 0.33037618 0.40734574 0.56480986 0.33417460 0.15114577 0.55322442 0.31636635 0.59875188 0.34149588 0.36449875 0.34460416 0.46077826 0.39418889 0.46073898 0.48331184 0.38451632 position of ions in cartesian coordinates (Angst): 11.00151452 6.36572914 0.01994099 9.61849835 8.76670725 0.01699886 8.23205515 6.36666424 0.01965599 6.84424123 8.76696813 0.02731537 12.38662905 3.96443735 0.02091396 11.00340764 1.56239078 0.03094285 9.61751542 3.96443543 0.02256327 2.68802055 1.56525723 0.01931114 15.16000828 8.76637168 0.03275020 13.77189655 6.36741930 0.01711972 12.38693768 8.76617744 0.02407428 5.45887102 6.36625876 0.01675365 8.23059670 1.56278473 0.02685402 6.84644351 3.96389045 0.02091164 5.45972042 1.56311071 0.02476573 4.07302878 3.96415132 0.01527837 12.38723077 7.16059242 2.31713209 11.00247499 4.75702449 2.31738049 9.61710613 7.16408162 2.31441772 13.77359230 4.75982209 2.30716276 11.00261083 9.56052079 2.32352101 4.07490785 2.36019702 2.31560771 8.23361821 9.56500922 2.31451127 12.39209169 2.35662698 2.32151290 8.23089830 4.76046971 2.31347584 6.84309797 7.16090293 2.31594065 5.45815615 4.75910821 2.30752213 15.16039605 7.15840855 2.31836188 9.61897525 2.35504561 2.32182522 13.77310200 9.55998983 2.32682775 6.84476868 2.35838377 2.32076451 16.54681842 9.55327941 2.33616520 5.46010357 3.15133029 4.56960600 4.06904486 5.55199885 4.55525847 2.68176309 3.15134412 4.57063155 12.38289475 5.54979741 4.56713829 6.84594579 0.75574018 4.58534922 11.00133540 7.95564273 4.57961688 4.07166799 0.75685895 4.58018631 13.77283294 7.96034671 4.57727061 9.61825940 5.55268699 4.56896191 8.23924951 3.15093990 4.57181776 6.84428422 5.55458397 4.56238299 11.00159664 3.14716928 4.58082227 8.23021682 7.96475363 4.56750842 1.29864230 0.75262900 4.58523533 5.45847692 7.94565752 4.59644462 9.61773923 0.75098032 4.59039184 6.85055975 3.93457715 6.84750978 5.45621774 1.54381796 6.88198047 4.05218109 3.93178166 6.83457797 8.22954389 1.54702631 6.88874329 5.45208878 6.33955699 6.86351883 15.15232933 8.75247605 6.89168979 13.75140973 6.35647182 6.84072953 12.38269311 8.75415795 6.88451791 2.67845278 1.54251099 6.88210772 12.37571849 3.94763822 6.87505641 10.99650611 1.54805559 6.89018400 9.61604702 3.94806740 6.88605275 9.61375538 8.75245204 6.87771819 8.24056595 6.35697677 6.84610452 6.84651017 8.75248287 6.88348451 10.99886902 6.35192934 6.87562874 8.42531366 3.43066308 9.62345500 8.22557834 5.28923015 8.88541827 5.52444781 4.88713759 9.62150617 4.71355969 6.19819559 9.59822502 7.64719566 5.42304235 9.70857828 4.74250922 5.31180432 9.19120566 8.53136651 3.27888507 10.58956799 6.37489224 4.42417917 11.45213818 7.78738099 4.64053615 11.17112669 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4226114E+04 (-0.2538964E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14343.240436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849836 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404384.17807732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92022968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00018264 eigenvalues EBANDS = 2472.51288096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.11375138 eV energy without entropy = 4226.11356875 energy(sigma->0) = 4226.11369050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330591E+04 (-0.3928691E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14343.240436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849836 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404384.17807732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92022968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00138708 eigenvalues EBANDS = -1858.07621863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.47691793 eV energy without entropy = -104.47553084 energy(sigma->0) = -104.47645556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3219479E+03 (-0.3016139E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14343.240436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849836 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404384.17807732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92022968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00624776 eigenvalues EBANDS = -2180.03171790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.42478236 eV energy without entropy = -426.43103011 energy(sigma->0) = -426.42686494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8525217E+01 (-0.8419915E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14343.240436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849836 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404384.17807732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92022968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00958155 eigenvalues EBANDS = -2188.56026881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94999948 eV energy without entropy = -434.95958103 energy(sigma->0) = -434.95319333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2924345E+00 (-0.2915639E+00) number of electron 674.0000010 magnetization 69.7809626 augmentation part 188.7079598 magnetization 54.6773455 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14343.240436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99245E+01 rms(broyden)= 0.99241E+01 rms(prec ) = 0.99926E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849836 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404384.17807732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92022968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00963667 eigenvalues EBANDS = -2188.85275844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24243399 eV energy without entropy = -435.25207065 energy(sigma->0) = -435.24564621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9685 total energy-change (2. order) : 0.5738437E+02 (-0.1148293E+02) number of electron 674.0000010 magnetization 66.5489010 augmentation part 198.5348540 magnetization 47.9526474 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.152584 electrons x Angstroem Tr[quadrupol] -14333.789894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000681 eV added-field ion interaction 1.304900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68045E+01 rms(broyden)= 0.68043E+01 rms(prec ) = 0.70201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 1.0512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95654566 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403650.46169436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.50088780 PAW double counting = 52047.88724631 -50339.02072598 entropy T*S EENTRO = 0.00165888 eigenvalues EBANDS = -2785.07009245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.85806077 eV energy without entropy = -377.85971965 energy(sigma->0) = -377.85861373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10075 total energy-change (2. order) :-0.1476449E+03 (-0.1832436E+02) number of electron 674.0000010 magnetization 63.7305078 augmentation part 193.6209170 magnetization 52.2043157 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.264581 electrons x Angstroem Tr[quadrupol] -14354.052363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.150032 eV added-field ion interaction -46.393468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95034E+01 rms(broyden)= 0.95032E+01 rms(prec ) = 0.11024E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 1.3703 0.3304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.10882716 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404427.02882956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.48294074 PAW double counting = 57055.57842270 -55391.68760147 entropy T*S EENTRO = -0.01262683 eigenvalues EBANDS = -2049.29222138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.50297529 eV energy without entropy = -525.49034845 energy(sigma->0) = -525.49876634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.7523592E+02 (-0.8226334E+01) number of electron 674.0000010 magnetization 62.3204207 augmentation part 199.4964867 magnetization 48.4553615 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.213344 electrons x Angstroem Tr[quadrupol] -14348.799684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.143320 eV added-field ion interaction 71.759035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67120E+01 rms(broyden)= 0.67115E+01 rms(prec ) = 0.84451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 1.6466 0.4871 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.26804251 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403928.52528334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.41684073 PAW double counting = 60053.48077281 -58422.92293161 entropy T*S EENTRO = -0.00411138 eigenvalues EBANDS = -2561.32849680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.26705372 eV energy without entropy = -450.26294233 energy(sigma->0) = -450.26568326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.1834181E+01 (-0.4379548E+01) number of electron 674.0000010 magnetization 60.2213407 augmentation part 200.1235189 magnetization 48.1940996 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.137427 electrons x Angstroem Tr[quadrupol] -14336.852489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133657 eV added-field ion interaction -56.543119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67835E+01 rms(broyden)= 0.67831E+01 rms(prec ) = 0.94810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7983 2.0508 0.7110 0.3032 0.1282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.97555167 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403723.82258034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.09491313 PAW double counting = 60956.51258919 -59335.17397913 entropy T*S EENTRO = -0.00668194 eigenvalues EBANDS = -2627.36079883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.43287288 eV energy without entropy = -448.42619095 energy(sigma->0) = -448.43064557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) : 0.4922239E+02 (-0.4527121E+01) number of electron 674.0000010 magnetization 58.0812474 augmentation part 201.2062558 magnetization 40.1224629 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.147865 electrons x Angstroem Tr[quadrupol] -14349.223112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038547 eV added-field ion interaction 26.940615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45181E+01 rms(broyden)= 0.45177E+01 rms(prec ) = 0.53935E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7503 2.2639 0.7701 0.3438 0.2671 0.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.55439536 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403941.24837718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.49533537 PAW double counting = 61874.02307477 -60260.55122273 entropy T*S EENTRO = 0.00006308 eigenvalues EBANDS = -2436.83186253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.21048051 eV energy without entropy = -399.21054359 energy(sigma->0) = -399.21050153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9597 total energy-change (2. order) : 0.2126986E+02 (-0.8041157E+00) number of electron 674.0000010 magnetization 57.0965176 augmentation part 201.0355894 magnetization 41.6547207 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.200203 electrons x Angstroem Tr[quadrupol] -14349.200013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction 4.101476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27151E+01 rms(broyden)= 0.27150E+01 rms(prec ) = 0.30534E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.9787 0.8015 0.8015 0.2863 0.2863 0.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75263035 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403999.23851685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.14212506 PAW double counting = 62492.30450706 -60882.75197051 entropy T*S EENTRO = 0.01168887 eigenvalues EBANDS = -2331.50920065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.94062331 eV energy without entropy = -377.95231218 energy(sigma->0) = -377.94451960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.2193988E+01 (-0.5513385E+00) number of electron 674.0000010 magnetization 56.1025748 augmentation part 201.1113666 magnetization 40.6503471 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.182360 electrons x Angstroem Tr[quadrupol] -14347.053838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction 4.280035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21832E+01 rms(broyden)= 0.21832E+01 rms(prec ) = 0.25810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 1.9136 0.8578 0.8578 0.4165 0.2675 0.2675 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93138875 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403953.76843293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.52000027 PAW double counting = 61843.75332799 -60225.23807848 entropy T*S EENTRO = -0.00560616 eigenvalues EBANDS = -2385.28734845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.74663565 eV energy without entropy = -375.74102949 energy(sigma->0) = -375.74476693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) : 0.1893578E+00 (-0.2316830E+00) number of electron 674.0000010 magnetization 54.7503769 augmentation part 200.8994237 magnetization 38.6372633 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.024203 electrons x Angstroem Tr[quadrupol] -14346.240228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.423620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13722E+01 rms(broyden)= 0.13721E+01 rms(prec ) = 0.14684E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6633 1.9830 0.9003 0.9003 0.6576 0.2787 0.2787 0.1091 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07593019 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403950.60609384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.42939650 PAW double counting = 61795.52567453 -60175.48687859 entropy T*S EENTRO = -0.00124510 eigenvalues EBANDS = -2383.84217488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.55727783 eV energy without entropy = -375.55603273 energy(sigma->0) = -375.55686280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10219 total energy-change (2. order) :-0.2505805E+01 (-0.1091324E+00) number of electron 674.0000010 magnetization 53.1528540 augmentation part 200.8471774 magnetization 36.7934512 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.190827 electrons x Angstroem Tr[quadrupol] -14346.166008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001065 eV added-field ion interaction -3.340035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11543E+01 rms(broyden)= 0.11543E+01 rms(prec ) = 0.12668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6408 2.0074 0.9662 0.9662 0.6364 0.1091 0.3021 0.3021 0.2390 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31122635 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403963.92445043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05378221 PAW double counting = 61946.49041599 -60327.39367628 entropy T*S EENTRO = -0.01169062 eigenvalues EBANDS = -2365.93680365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.06308308 eV energy without entropy = -378.05139246 energy(sigma->0) = -378.05918620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.4835323E+01 (-0.1113103E+00) number of electron 674.0000010 magnetization 50.7636439 augmentation part 200.7539211 magnetization 34.2664843 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.230642 electrons x Angstroem Tr[quadrupol] -14346.429243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001556 eV added-field ion interaction -3.348755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11570E+01 rms(broyden)= 0.11570E+01 rms(prec ) = 0.13582E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6713 2.0099 1.0915 1.0915 0.5686 0.5442 0.5442 0.2763 0.2763 0.1091 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30201555 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403981.69092810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30738451 PAW double counting = 61970.59448346 -60350.89681073 entropy T*S EENTRO = 0.00176321 eigenvalues EBANDS = -2350.86442707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89840581 eV energy without entropy = -382.90016903 energy(sigma->0) = -382.89899355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.5532366E+01 (-0.2402000E+00) number of electron 674.0000010 magnetization 47.5411001 augmentation part 200.4145103 magnetization 32.0656509 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.074856 electrons x Angstroem Tr[quadrupol] -14347.078883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -1.086853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97988E+00 rms(broyden)= 0.97985E+00 rms(prec ) = 0.10401E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 2.0384 1.4062 1.4062 0.9862 0.5712 0.5712 0.2794 0.2794 0.1091 0.2343 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56531017 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404011.69242437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.11434403 PAW double counting = 61893.59055370 -60271.87480401 entropy T*S EENTRO = 0.00510941 eigenvalues EBANDS = -2327.48697399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43077169 eV energy without entropy = -388.43588111 energy(sigma->0) = -388.43247483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.5602663E+01 (-0.1632179E+00) number of electron 674.0000010 magnetization 46.1513885 augmentation part 200.1851828 magnetization 31.4070131 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.084235 electrons x Angstroem Tr[quadrupol] -14347.754017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 1.725686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84611E+00 rms(broyden)= 0.84608E+00 rms(prec ) = 0.90223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 2.0717 1.4459 1.4459 1.0097 0.5100 0.5100 0.4851 0.1091 0.2778 0.2778 0.2011 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.37780527 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404038.88888773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.51308255 PAW double counting = 61833.65282725 -60210.40106628 entropy T*S EENTRO = -0.00231683 eigenvalues EBANDS = -2306.63299273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.03343515 eV energy without entropy = -394.03111832 energy(sigma->0) = -394.03266287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) :-0.9739043E+00 (-0.2896180E-01) number of electron 674.0000010 magnetization 43.1671614 augmentation part 200.1495129 magnetization 28.6662125 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.067933 electrons x Angstroem Tr[quadrupol] -14347.698691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 0.986345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73141E+00 rms(broyden)= 0.73140E+00 rms(prec ) = 0.76331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7331 1.9800 1.9800 1.0380 1.0380 0.7403 0.7403 0.6288 0.1091 0.2781 0.2781 0.2919 0.2280 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63853664 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404040.94667134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.02530020 PAW double counting = 61815.41755242 -60191.87465732 entropy T*S EENTRO = -0.00344557 eigenvalues EBANDS = -2304.61206789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.00733950 eV energy without entropy = -395.00389393 energy(sigma->0) = -395.00619098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.2924615E+01 (-0.7550070E-01) number of electron 674.0000010 magnetization 40.7861579 augmentation part 200.1642098 magnetization 27.2265234 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.027468 electrons x Angstroem Tr[quadrupol] -14347.489505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.316858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67183E+00 rms(broyden)= 0.67183E+00 rms(prec ) = 0.70372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7447 2.2535 2.2535 0.8926 0.8926 0.9041 0.9041 0.5865 0.3917 0.1091 0.2793 0.2793 0.2572 0.2015 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96916264 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404036.70173879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.25042815 PAW double counting = 61742.64292222 -60118.25586620 entropy T*S EENTRO = -0.00619477 eigenvalues EBANDS = -2310.17878119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.93195461 eV energy without entropy = -397.92575984 energy(sigma->0) = -397.92988968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.2186580E+01 (-0.5291569E-01) number of electron 674.0000010 magnetization 40.1578405 augmentation part 200.1611424 magnetization 27.5017463 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.000606 electrons x Angstroem Tr[quadrupol] -14347.484161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.021440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61425E+00 rms(broyden)= 0.61424E+00 rms(prec ) = 0.64946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 2.2582 2.2582 0.9109 0.9109 0.9180 0.9180 0.5426 0.3968 0.1091 0.2802 0.2802 0.2596 0.2184 0.2082 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63088726 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404034.04860537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.80347759 PAW double counting = 61685.36718409 -60060.31469765 entropy T*S EENTRO = -0.01718437 eigenvalues EBANDS = -2313.88770962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.11853472 eV energy without entropy = -400.10135035 energy(sigma->0) = -400.11280660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.4853442E+00 (-0.6155601E-02) number of electron 674.0000010 magnetization 38.1064665 augmentation part 200.1569205 magnetization 25.7360153 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.006843 electrons x Angstroem Tr[quadrupol] -14347.546901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.323957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59015E+00 rms(broyden)= 0.59014E+00 rms(prec ) = 0.61922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 2.2964 2.2964 1.0601 1.0601 0.9669 0.9669 0.5471 0.5471 0.5803 0.1091 0.2785 0.2785 0.3142 0.2450 0.2008 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32836872 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404033.77535697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.41274835 PAW double counting = 61681.25438209 -60056.18219622 entropy T*S EENTRO = -0.02046350 eigenvalues EBANDS = -2313.96947479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.60387896 eV energy without entropy = -400.58341546 energy(sigma->0) = -400.59705779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11833 total energy-change (2. order) :-0.1679826E+01 (-0.3101647E-01) number of electron 674.0000010 magnetization 32.8757397 augmentation part 200.1368765 magnetization 21.4203966 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.002575 electrons x Angstroem Tr[quadrupol] -14347.816875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.137239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55849E+00 rms(broyden)= 0.55849E+00 rms(prec ) = 0.57543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 3.4018 1.9769 1.4512 1.4512 0.9817 0.9817 0.6626 0.6050 0.6050 0.1091 0.3560 0.2789 0.2789 0.2643 0.2345 0.2001 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78956602 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404035.60793838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.02238714 PAW double counting = 61690.45815488 -60065.65619147 entropy T*S EENTRO = -0.02150519 eigenvalues EBANDS = -2312.61629159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.28370523 eV energy without entropy = -402.26220004 energy(sigma->0) = -402.27653683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14192 total energy-change (2. order) :-0.3741350E+01 (-0.1498873E+00) number of electron 674.0000010 magnetization 27.8220932 augmentation part 200.0801233 magnetization 18.3502166 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.028919 electrons x Angstroem Tr[quadrupol] -14348.249871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.455268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49739E+00 rms(broyden)= 0.49737E+00 rms(prec ) = 0.51152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 4.9406 2.0577 1.5190 1.5190 0.9302 0.9302 0.7473 0.6416 0.6416 0.4748 0.1091 0.2784 0.2784 0.3206 0.2570 0.2307 0.2011 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10757084 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404034.34623019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.93350434 PAW double counting = 61686.99501807 -60062.75396407 entropy T*S EENTRO = -0.01229239 eigenvalues EBANDS = -2315.29677569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.02505573 eV energy without entropy = -406.01276334 energy(sigma->0) = -406.02095826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14238 total energy-change (2. order) :-0.3650007E+01 (-0.1241113E+00) number of electron 674.0000010 magnetization 23.8438519 augmentation part 200.0187235 magnetization 16.4619341 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.020524 electrons x Angstroem Tr[quadrupol] -14348.176451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.849108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60213E+00 rms(broyden)= 0.60212E+00 rms(prec ) = 0.64053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 6.3849 2.0855 1.5747 1.5747 0.9476 0.9476 0.7450 0.6652 0.6652 0.4620 0.1091 0.3714 0.2788 0.2788 0.2802 0.2494 0.2173 0.2010 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50142316 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404019.36396727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88693066 PAW double counting = 61617.86580227 -59993.68259607 entropy T*S EENTRO = -0.02473975 eigenvalues EBANDS = -2330.20602955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67506319 eV energy without entropy = -409.65032345 energy(sigma->0) = -409.66681661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13316 total energy-change (2. order) :-0.2005131E+01 (-0.6369967E-01) number of electron 674.0000010 magnetization 21.4424385 augmentation part 200.0180242 magnetization 15.8076360 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.002597 electrons x Angstroem Tr[quadrupol] -14347.939174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.099686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60178E+00 rms(broyden)= 0.60177E+00 rms(prec ) = 0.64797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 6.9537 2.0828 1.6113 1.6113 0.9756 0.9756 0.6907 0.6907 0.6793 0.4054 0.4054 0.1091 0.2797 0.2797 0.3125 0.2611 0.2256 0.1997 0.2052 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55264077 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404001.63759875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09310459 PAW double counting = 61558.56428091 -59934.52205860 entropy T*S EENTRO = -0.02949939 eigenvalues EBANDS = -2347.04917678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68019391 eV energy without entropy = -411.65069451 energy(sigma->0) = -411.67036078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.8366221E+00 (-0.1689005E-01) number of electron 674.0000010 magnetization 21.2990454 augmentation part 200.0173777 magnetization 16.8921426 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.008505 electrons x Angstroem Tr[quadrupol] -14347.829743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.301133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60241E+00 rms(broyden)= 0.60241E+00 rms(prec ) = 0.64164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 6.8366 2.0941 1.5802 1.5802 0.9526 0.9526 0.7041 0.6714 0.6714 0.3352 0.4768 0.4768 0.1091 0.2790 0.2790 0.3148 0.2599 0.2314 0.2006 0.2081 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35119248 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403990.54363620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23974279 PAW double counting = 61536.30757852 -59912.50555982 entropy T*S EENTRO = -0.02276709 eigenvalues EBANDS = -2357.69148006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51681602 eV energy without entropy = -412.49404893 energy(sigma->0) = -412.50922699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.1440829E+00 (-0.8871576E-03) number of electron 674.0000010 magnetization 22.1880735 augmentation part 200.0207757 magnetization 17.8605313 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.008681 electrons x Angstroem Tr[quadrupol] -14347.811828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.307364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60342E+00 rms(broyden)= 0.60342E+00 rms(prec ) = 0.64269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 6.7652 2.0649 1.5682 1.5682 0.7569 0.9438 0.9438 0.6878 0.6878 0.6547 0.4965 0.4965 0.1091 0.2790 0.2790 0.3185 0.2632 0.2297 0.2096 0.1972 0.1972 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34496124 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403989.84084119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09013694 PAW double counting = 61535.47039942 -59911.69456798 entropy T*S EENTRO = -0.02196042 eigenvalues EBANDS = -2358.35714030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66089892 eV energy without entropy = -412.63893850 energy(sigma->0) = -412.65357878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) : 0.1765775E+00 (-0.9817242E-03) number of electron 674.0000010 magnetization 24.2153586 augmentation part 200.0311079 magnetization 19.3236835 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.010902 electrons x Angstroem Tr[quadrupol] -14347.891385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.353455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57611E+00 rms(broyden)= 0.57611E+00 rms(prec ) = 0.61528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 6.6101 2.1621 1.9918 1.5548 1.5548 0.9589 0.9589 0.6913 0.6913 0.6574 0.5657 0.5657 0.1091 0.3804 0.2786 0.2786 0.3434 0.3022 0.2580 0.2317 0.2009 0.2072 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29886915 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403993.86008489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27722411 PAW double counting = 61558.53695779 -59934.80599943 entropy T*S EENTRO = -0.02694916 eigenvalues EBANDS = -2354.25245232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48432139 eV energy without entropy = -412.45737223 energy(sigma->0) = -412.47533834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12662 total energy-change (2. order) : 0.2147483E+00 (-0.4749245E-02) number of electron 674.0000010 magnetization 28.7829613 augmentation part 200.0573682 magnetization 22.6066493 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.019947 electrons x Angstroem Tr[quadrupol] -14348.000562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.646691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53349E+00 rms(broyden)= 0.53348E+00 rms(prec ) = 0.57109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 6.5560 3.9418 1.9317 1.5451 1.5451 0.9939 0.9939 0.6810 0.6810 0.7091 0.6478 0.6478 0.4349 0.1091 0.3362 0.2787 0.2787 0.2895 0.2601 0.2338 0.2098 0.2006 0.2006 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00562466 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403999.17685742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55531603 PAW double counting = 61612.03768857 -59988.55513820 entropy T*S EENTRO = -0.03111503 eigenvalues EBANDS = -2348.45320502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26957305 eV energy without entropy = -412.23845801 energy(sigma->0) = -412.25920137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14940 total energy-change (2. order) : 0.4928878E+00 (-0.1517995E-01) number of electron 674.0000010 magnetization 33.0475726 augmentation part 200.1196708 magnetization 24.3392574 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.031270 electrons x Angstroem Tr[quadrupol] -14348.137947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.013819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44146E+00 rms(broyden)= 0.44144E+00 rms(prec ) = 0.45766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 6.6261 6.5246 1.9439 1.5761 1.5761 1.0681 1.0681 0.7126 0.7126 0.7018 0.6341 0.6341 0.4913 0.4913 0.1091 0.3569 0.2786 0.2786 0.2997 0.2549 0.2329 0.2009 0.2076 0.1770 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63847984 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404005.51442848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28402944 PAW double counting = 61701.50193616 -60078.49825838 entropy T*S EENTRO = -0.01004929 eigenvalues EBANDS = -2341.52650788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77668522 eV energy without entropy = -411.76663593 energy(sigma->0) = -411.77333546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14772 total energy-change (2. order) : 0.4256516E-01 (-0.1429713E-01) number of electron 674.0000010 magnetization 34.0134350 augmentation part 200.1625257 magnetization 24.0473845 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.046802 electrons x Angstroem Tr[quadrupol] -14348.081872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -1.517387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58770E+00 rms(broyden)= 0.58769E+00 rms(prec ) = 0.59982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0509 6.6265 6.5219 1.9439 1.5761 1.5761 1.0681 1.0681 0.7126 0.7126 0.7018 0.6341 0.6341 0.4913 0.4913 0.1091 0.3569 0.2786 0.2786 0.2997 0.2549 0.2329 0.2009 0.2076 0.1770 0.1696 0.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13487588 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404001.88692517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70436945 PAW double counting = 61756.24959270 -60133.78136837 entropy T*S EENTRO = -0.00779205 eigenvalues EBANDS = -2344.49498585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73412006 eV energy without entropy = -411.72632801 energy(sigma->0) = -411.73152271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) : 0.1314443E+00 (-0.5563940E-03) number of electron 674.0000010 magnetization 20.2605850 augmentation part 200.1663946 magnetization 10.1219365 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.051641 electrons x Angstroem Tr[quadrupol] -14348.117621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -1.674268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62873E+00 rms(broyden)= 0.62873E+00 rms(prec ) = 0.64062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 9.2566 2.0394 2.0394 2.0279 1.6527 1.6527 1.1114 1.1114 0.6858 0.6858 0.6958 0.6958 0.5981 0.5981 0.5635 0.1091 0.3697 0.2787 0.2787 0.3063 0.2779 0.2563 0.2328 0.2009 0.2075 0.1771 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97798133 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -404003.30963901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89908035 PAW double counting = 61771.55654797 -60149.18065401 entropy T*S EENTRO = -0.00480249 eigenvalues EBANDS = -2342.88930322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60267571 eV energy without entropy = -411.59787323 energy(sigma->0) = -411.60107488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17377 total energy-change (2. order) :-0.1000747E+01 (-0.9189244E-01) number of electron 674.0000010 magnetization 15.5459207 augmentation part 200.1661333 magnetization 10.2567128 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.019605 electrons x Angstroem Tr[quadrupol] -14347.110329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.518617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49598E+00 rms(broyden)= 0.49593E+00 rms(prec ) = 0.50607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 12.0213 2.3307 2.3307 1.9836 1.7080 1.7080 1.1935 1.1935 0.6983 0.6983 0.7370 0.7370 0.5863 0.5863 0.5192 0.1091 0.3866 0.3866 0.2787 0.2787 0.3042 0.2684 0.2521 0.2327 0.2009 0.2075 0.1768 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17093251 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403952.08248766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23436895 PAW double counting = 61570.40474227 -59947.54086104 entropy T*S EENTRO = -0.03105893 eigenvalues EBANDS = -2396.10717177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.60342232 eV energy without entropy = -412.57236338 energy(sigma->0) = -412.59306934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15673 total energy-change (2. order) :-0.5020405E+00 (-0.1363165E-01) number of electron 674.0000010 magnetization 10.0982149 augmentation part 200.1470741 magnetization 7.0756853 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.052908 electrons x Angstroem Tr[quadrupol] -14346.617726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 0.926048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54239E+00 rms(broyden)= 0.54238E+00 rms(prec ) = 0.55157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 14.8064 2.3334 2.3334 1.9466 1.7576 1.7576 1.2397 1.2397 0.7101 0.7101 0.7344 0.7344 0.5768 0.5768 0.4800 0.4800 0.3918 0.1091 0.2787 0.2787 0.3077 0.2768 0.2509 0.2330 0.2009 0.2075 0.2062 0.1771 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57829351 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403928.74272313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48913644 PAW double counting = 61542.02202342 -59919.52911024 entropy T*S EENTRO = -0.01354401 eigenvalues EBANDS = -2419.25765212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10546277 eV energy without entropy = -413.09191876 energy(sigma->0) = -413.10094810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15246 total energy-change (2. order) :-0.1141427E+01 (-0.1204074E-01) number of electron 674.0000010 magnetization 5.9755475 augmentation part 200.1485769 magnetization 4.5443942 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.078177 electrons x Angstroem Tr[quadrupol] -14346.092455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 0.901818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41422E+00 rms(broyden)= 0.41421E+00 rms(prec ) = 0.42069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 16.2905 2.2955 2.2955 1.9564 1.7841 1.7841 1.2416 1.2416 0.7147 0.7147 0.7098 0.7098 0.5729 0.5729 0.4591 0.4591 0.4473 0.1091 0.2787 0.2787 0.3105 0.2697 0.2641 0.2641 0.2324 0.2009 0.2075 0.1777 0.1688 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55396608 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403904.97041447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14809368 PAW double counting = 61510.56893534 -59888.38753760 entropy T*S EENTRO = 0.01453645 eigenvalues EBANDS = -2442.52258239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24688956 eV energy without entropy = -414.26142601 energy(sigma->0) = -414.25173504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13979 total energy-change (2. order) :-0.7185573E+00 (-0.5631396E-02) number of electron 674.0000010 magnetization 5.4707892 augmentation part 200.1660350 magnetization 4.4913135 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.095094 electrons x Angstroem Tr[quadrupol] -14345.671787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 1.664428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24271E+00 rms(broyden)= 0.24271E+00 rms(prec ) = 0.24980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 16.3264 2.3031 2.3031 1.9613 1.7801 1.7801 1.2414 1.2414 0.7151 0.7151 0.7048 0.7048 0.5758 0.5758 0.4586 0.4443 0.4443 0.1091 0.2787 0.2787 0.3083 0.2711 0.2336 0.2336 0.2077 0.2018 0.1999 0.1786 0.1695 0.1762 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31649031 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403887.86380503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31918876 PAW double counting = 61480.71675649 -59858.61854234 entropy T*S EENTRO = 0.01237207 eigenvalues EBANDS = -2460.19602050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96544689 eV energy without entropy = -414.97781895 energy(sigma->0) = -414.96957091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10465 total energy-change (2. order) :-0.6554022E-01 (-0.3870849E-03) number of electron 674.0000010 magnetization 5.3640900 augmentation part 200.1679855 magnetization 4.4873485 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.097778 electrons x Angstroem Tr[quadrupol] -14345.573465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 2.003143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21843E+00 rms(broyden)= 0.21843E+00 rms(prec ) = 0.22411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2492 17.0497 2.4575 2.4575 1.8675 1.7848 1.7848 1.2590 1.2590 0.8787 0.8787 0.6556 0.6556 0.7174 0.7174 0.5840 0.5840 0.5313 0.5313 0.1091 0.3746 0.2787 0.2787 0.3117 0.2968 0.2584 0.2584 0.2327 0.2009 0.2075 0.1769 0.1699 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.65519056 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403884.27968238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23736475 PAW double counting = 61479.85955777 -59857.77251427 entropy T*S EENTRO = 0.00990450 eigenvalues EBANDS = -2464.08892140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03098711 eV energy without entropy = -415.04089161 energy(sigma->0) = -415.03428861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12559 total energy-change (2. order) :-0.3015356E+00 (-0.1908378E-02) number of electron 674.0000010 magnetization 3.4544318 augmentation part 200.1768651 magnetization 2.6758286 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.108653 electrons x Angstroem Tr[quadrupol] -14345.175588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction 0.929205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18018E+00 rms(broyden)= 0.18018E+00 rms(prec ) = 0.18541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 19.6949 2.2127 2.2127 2.0928 2.0928 1.4754 1.4754 1.5265 1.0222 1.0222 0.6676 0.6676 0.6779 0.6779 0.5645 0.5645 0.5777 0.5777 0.4652 0.1091 0.3663 0.2787 0.2787 0.3031 0.2946 0.2563 0.2477 0.2326 0.2009 0.2075 0.1769 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58118719 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403871.55523133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84988892 PAW double counting = 61510.83774084 -59889.10542317 entropy T*S EENTRO = 0.00825577 eigenvalues EBANDS = -2475.29705431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33252273 eV energy without entropy = -415.34077850 energy(sigma->0) = -415.33527466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13750 total energy-change (2. order) :-0.4543758E+00 (-0.3112843E-02) number of electron 674.0000010 magnetization 2.3013120 augmentation part 200.2081269 magnetization 1.8990816 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.129499 electrons x Angstroem Tr[quadrupol] -14344.493261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction 0.721100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11426E+00 rms(broyden)= 0.11426E+00 rms(prec ) = 0.11958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 20.8131 2.1239 2.1239 2.2426 2.2426 1.5447 1.5447 1.4584 1.0822 1.0822 0.7320 0.7320 0.6651 0.6651 0.6513 0.5655 0.5655 0.5077 0.5077 0.1091 0.3650 0.3544 0.2787 0.2787 0.3061 0.2754 0.2533 0.2464 0.2326 0.2009 0.2075 0.1769 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37293689 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403847.61990227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20944702 PAW double counting = 61526.99909479 -59905.75070171 entropy T*S EENTRO = 0.00118496 eigenvalues EBANDS = -2498.34707162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78689857 eV energy without entropy = -415.78808354 energy(sigma->0) = -415.78729356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12506 total energy-change (2. order) :-0.3285220E+00 (-0.1536226E-02) number of electron 674.0000010 magnetization 1.7280521 augmentation part 200.2211462 magnetization 1.5478857 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.158101 electrons x Angstroem Tr[quadrupol] -14344.406058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000731 eV added-field ion interaction 6.540947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10574E+00 rms(broyden)= 0.10574E+00 rms(prec ) = 0.11528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 21.1460 2.2399 2.2399 2.0777 2.0777 1.6283 1.6283 1.4812 1.1374 1.1374 0.7834 0.7834 0.6518 0.6518 0.6773 0.5642 0.5642 0.5141 0.5141 0.4184 0.3766 0.1091 0.2787 0.2787 0.3056 0.2835 0.2525 0.2525 0.2326 0.2075 0.2009 0.1993 0.1769 0.1700 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.19254258 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403834.44465022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81022158 PAW double counting = 61522.06068657 -59900.87530307 entropy T*S EENTRO = -0.00076757 eigenvalues EBANDS = -2517.20626384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11542061 eV energy without entropy = -416.11465304 energy(sigma->0) = -416.11516476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11588 total energy-change (2. order) :-0.1945746E+00 (-0.9502757E-03) number of electron 674.0000010 magnetization 1.2143434 augmentation part 200.2223120 magnetization 1.1357646 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.176871 electrons x Angstroem Tr[quadrupol] -14344.327225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000915 eV added-field ion interaction 10.483824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77818E-01 rms(broyden)= 0.77816E-01 rms(prec ) = 0.89044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 21.6092 2.3733 2.3733 1.9534 1.9534 1.7214 1.7214 1.4675 1.1772 1.1772 0.8372 0.8372 0.7663 0.6278 0.6278 0.6002 0.6002 0.5514 0.5514 0.5041 0.1091 0.3790 0.2787 0.2787 0.3337 0.3047 0.2822 0.2556 0.2479 0.2326 0.2009 0.2075 0.1769 0.1660 0.1700 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.13523586 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403826.14370628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59349912 PAW double counting = 61516.01988138 -59894.75054972 entropy T*S EENTRO = -0.00144091 eigenvalues EBANDS = -2529.51102797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30999517 eV energy without entropy = -416.30855426 energy(sigma->0) = -416.30951486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12623 total energy-change (2. order) :-0.1652760E+00 (-0.2209127E-02) number of electron 674.0000010 magnetization 0.7958691 augmentation part 200.2124956 magnetization 0.8172215 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.180224 electrons x Angstroem Tr[quadrupol] -14343.823968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000950 eV added-field ion interaction 11.758025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69713E-01 rms(broyden)= 0.69711E-01 rms(prec ) = 0.74018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 22.3659 2.6016 2.6016 1.9563 1.9563 1.4834 1.4834 1.5076 1.5076 0.9427 0.9427 0.8218 0.8218 0.6462 0.6462 0.6459 0.6459 0.5983 0.5983 0.4894 0.4894 0.1091 0.3635 0.2787 0.2787 0.3103 0.3006 0.2731 0.2542 0.2488 0.2326 0.2009 0.2075 0.1769 0.1700 0.1657 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.40940196 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403810.98229166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41801980 PAW double counting = 61514.80439444 -59893.36748443 entropy T*S EENTRO = -0.00191675 eigenvalues EBANDS = -2546.10350790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47527118 eV energy without entropy = -416.47335442 energy(sigma->0) = -416.47463226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12039 total energy-change (2. order) :-0.3172303E-01 (-0.1432431E-02) number of electron 674.0000010 magnetization 0.5661335 augmentation part 200.2052951 magnetization 0.6461673 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.175215 electrons x Angstroem Tr[quadrupol] -14343.324220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000898 eV added-field ion interaction 10.908437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58007E-01 rms(broyden)= 0.58006E-01 rms(prec ) = 0.60188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 22.9504 2.6015 2.6015 1.9765 1.9765 1.8257 1.8257 1.4204 1.4204 1.0296 1.0296 0.8489 0.7480 0.7480 0.6201 0.6201 0.5991 0.5991 0.6450 0.5218 0.5218 0.1091 0.3644 0.3644 0.2787 0.2787 0.3054 0.2887 0.2624 0.2539 0.2479 0.2326 0.2009 0.2075 0.1769 0.1700 0.1658 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.55986587 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403798.00553223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38378067 PAW double counting = 61513.36085617 -59891.75586732 entropy T*S EENTRO = -0.00156843 eigenvalues EBANDS = -2558.39664229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50699421 eV energy without entropy = -416.50542578 energy(sigma->0) = -416.50647140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.9145658E-01 (-0.7187349E-03) number of electron 674.0000010 magnetization 0.4214453 augmentation part 200.2074903 magnetization 0.5141246 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.174448 electrons x Angstroem Tr[quadrupol] -14343.003048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000890 eV added-field ion interaction 10.340188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56672E-01 rms(broyden)= 0.56671E-01 rms(prec ) = 0.60099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 23.1837 2.5894 2.4681 2.4681 1.9918 1.9918 1.7987 1.4628 1.4628 1.0787 1.0787 0.7928 0.7928 0.8001 0.6208 0.6208 0.5870 0.5870 0.6291 0.5583 0.5583 0.4656 0.1091 0.3738 0.2787 0.2787 0.3330 0.3037 0.2863 0.2326 0.2564 0.2540 0.2468 0.2009 0.2075 0.1769 0.1700 0.1658 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99162438 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403788.72447900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28444149 PAW double counting = 61511.73488719 -59890.03375342 entropy T*S EENTRO = -0.00091171 eigenvalues EBANDS = -2567.19837308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59845079 eV energy without entropy = -416.59753908 energy(sigma->0) = -416.59814689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.6288490E-01 (-0.5646774E-03) number of electron 674.0000010 magnetization 0.2990614 augmentation part 200.2114659 magnetization 0.3937531 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.172237 electrons x Angstroem Tr[quadrupol] -14342.701153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000868 eV added-field ion interaction 10.209137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54991E-01 rms(broyden)= 0.54991E-01 rms(prec ) = 0.60061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 23.2883 3.7276 2.2695 2.2695 1.9931 1.9931 1.8223 1.5445 1.5445 1.1377 1.1377 0.8263 0.8263 0.6362 0.6362 0.7115 0.7115 0.6886 0.5864 0.5864 0.5282 0.5282 0.1091 0.3742 0.3742 0.2787 0.2787 0.3110 0.3014 0.2809 0.2009 0.2075 0.2326 0.2557 0.2495 0.2448 0.1769 0.1700 0.1658 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86059648 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403779.49154066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20916300 PAW double counting = 61511.35534272 -59889.59801404 entropy T*S EENTRO = -0.00067481 eigenvalues EBANDS = -2576.34432175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66133569 eV energy without entropy = -416.66066089 energy(sigma->0) = -416.66111076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12183 total energy-change (2. order) :-0.5714756E-01 (-0.9347548E-03) number of electron 674.0000010 magnetization 0.0077600 augmentation part 200.2153590 magnetization 0.0859691 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.155075 electrons x Angstroem Tr[quadrupol] -14342.196209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000704 eV added-field ion interaction 8.266533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38699E-01 rms(broyden)= 0.38698E-01 rms(prec ) = 0.42321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 23.5494 4.4145 2.2619 2.2619 1.9884 1.9884 1.8178 1.5074 1.5074 1.1575 1.1575 0.9097 0.9097 0.8291 0.8291 0.7406 0.6482 0.6482 0.5838 0.5838 0.5295 0.5147 0.5147 0.1091 0.3739 0.3510 0.2787 0.2787 0.3049 0.3002 0.2760 0.2009 0.2075 0.2326 0.2545 0.2501 0.2433 0.1769 0.1700 0.1658 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.91815656 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403766.52847215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13218496 PAW double counting = 61513.65826861 -59891.83870273 entropy T*S EENTRO = -0.00050190 eigenvalues EBANDS = -2587.40752996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71848325 eV energy without entropy = -416.71798136 energy(sigma->0) = -416.71831595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11770 total energy-change (2. order) :-0.1224376E+00 (-0.5244371E-03) number of electron 674.0000010 magnetization -0.2536136 augmentation part 200.2191926 magnetization -0.1648649 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.139346 electrons x Angstroem Tr[quadrupol] -14341.895804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000568 eV added-field ion interaction 7.012314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33371E-01 rms(broyden)= 0.33370E-01 rms(prec ) = 0.38802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 23.7760 5.3736 2.3878 2.3878 1.9873 1.9873 1.8916 1.4753 1.4753 1.3743 1.0216 1.0216 1.0297 0.7991 0.7991 0.7408 0.6433 0.6433 0.5848 0.5848 0.5516 0.5221 0.5221 0.4646 0.1091 0.3658 0.3658 0.2787 0.2787 0.3043 0.2945 0.2746 0.2009 0.2075 0.2326 0.2550 0.2500 0.2430 0.1769 0.1700 0.1658 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.66407353 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403758.16858213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98842575 PAW double counting = 61513.00507256 -59891.14804088 entropy T*S EENTRO = -0.00028462 eigenvalues EBANDS = -2594.52969843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84092084 eV energy without entropy = -416.84063622 energy(sigma->0) = -416.84082597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.5845640E-01 (-0.2726786E-03) number of electron 674.0000010 magnetization -0.3593040 augmentation part 200.2202053 magnetization -0.2517218 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.128497 electrons x Angstroem Tr[quadrupol] -14341.737302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction 6.082976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34064E-01 rms(broyden)= 0.34064E-01 rms(prec ) = 0.36771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 23.9297 7.3215 2.4017 2.4017 1.9851 1.9851 2.0490 1.4872 1.4872 1.3808 1.3808 1.0288 1.0288 0.8112 0.8112 0.6413 0.6413 0.6648 0.6648 0.5888 0.5888 0.6442 0.5147 0.5147 0.1091 0.3713 0.3713 0.2787 0.2787 0.3174 0.2985 0.2985 0.2727 0.2009 0.2075 0.2326 0.2547 0.2502 0.2425 0.1769 0.1700 0.1658 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73481991 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403754.04815688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91650317 PAW double counting = 61513.87641475 -59892.02249276 entropy T*S EENTRO = -0.00017217 eigenvalues EBANDS = -2597.70440662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89937724 eV energy without entropy = -416.89920507 energy(sigma->0) = -416.89931985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.1054216E+00 (-0.1961894E-03) number of electron 674.0000010 magnetization -0.4019066 augmentation part 200.2182866 magnetization -0.2877456 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.118483 electrons x Angstroem Tr[quadrupol] -14341.611038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction 5.255370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29217E-01 rms(broyden)= 0.29217E-01 rms(prec ) = 0.31528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 24.0257 8.4353 2.5213 2.5213 1.9825 1.9825 2.0350 1.4907 1.4907 1.4881 1.4881 1.0459 1.0459 0.8184 0.8184 0.6428 0.6428 0.7030 0.7030 0.5879 0.5879 0.6447 0.5223 0.5223 0.1091 0.3968 0.3968 0.2787 0.2787 0.3468 0.3062 0.3062 0.2817 0.2009 0.2075 0.2681 0.2326 0.2553 0.2499 0.2425 0.1769 0.1700 0.1671 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90728632 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403751.39322984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80480849 PAW double counting = 61518.80042569 -59896.99281710 entropy T*S EENTRO = -0.00034501 eigenvalues EBANDS = -2599.47904078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00479888 eV energy without entropy = -417.00445387 energy(sigma->0) = -417.00468388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.6427039E-01 (-0.6981524E-04) number of electron 674.0000010 magnetization -0.3546038 augmentation part 200.2178220 magnetization -0.2376193 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.111312 electrons x Angstroem Tr[quadrupol] -14341.563760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction 4.605218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23896E-01 rms(broyden)= 0.23896E-01 rms(prec ) = 0.25832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 23.9898 9.5743 2.7401 1.8814 1.8814 1.9738 1.9738 1.6870 1.6870 0.8166 0.8166 0.9115 0.9115 0.5740 0.5740 0.6349 0.6349 0.5891 0.5891 0.5345 0.4471 0.3749 0.3749 0.3443 0.1627 0.1659 0.1691 0.1732 0.1834 0.3082 0.3029 0.1979 0.2076 0.2864 0.2766 0.2321 0.2574 0.2443 0.2461 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.25718229 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403750.79535273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73888374 PAW double counting = 61520.11481242 -59898.34459177 entropy T*S EENTRO = -0.00057038 eigenvalues EBANDS = -2599.38754620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06906927 eV energy without entropy = -417.06849889 energy(sigma->0) = -417.06887914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10910 total energy-change (2. order) :-0.3087147E-01 (-0.5020908E-04) number of electron 674.0000010 magnetization -0.2737322 augmentation part 200.2174994 magnetization -0.1791283 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.102539 electrons x Angstroem Tr[quadrupol] -14341.573567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 3.936319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18253E-01 rms(broyden)= 0.18252E-01 rms(prec ) = 0.18460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 23.8035 10.3960 2.7725 1.8923 1.8923 2.0825 2.0825 1.7100 1.7100 0.9283 0.9283 0.8185 0.8185 0.7121 0.7121 0.5824 0.5824 0.5708 0.5708 0.5637 0.4652 0.4652 0.3742 0.3742 0.3214 0.3020 0.2980 0.2980 0.1635 0.1660 0.1691 0.1738 0.1873 0.1973 0.2075 0.2757 0.2323 0.2528 0.2448 0.2448 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.58833821 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403751.82949978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71309711 PAW double counting = 61518.21391330 -59896.46009949 entropy T*S EENTRO = -0.00070902 eigenvalues EBANDS = -2597.67309442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09994074 eV energy without entropy = -417.09923172 energy(sigma->0) = -417.09970440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.6080841E-02 (-0.1946270E-04) number of electron 674.0000010 magnetization -0.1372870 augmentation part 200.2169265 magnetization -0.0626507 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.096858 electrons x Angstroem Tr[quadrupol] -14341.575645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction 3.429224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12927E-01 rms(broyden)= 0.12927E-01 rms(prec ) = 0.13060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 23.5070 11.1836 2.7891 1.9381 1.9381 2.2329 2.2329 1.7400 1.7400 1.0218 1.0218 0.9725 0.8207 0.8207 0.5745 0.5745 0.6457 0.6457 0.5614 0.5614 0.4953 0.4953 0.3810 0.3810 0.3650 0.3216 0.3024 0.2966 0.2966 0.1635 0.1660 0.1690 0.1735 0.1899 0.1961 0.2073 0.2760 0.2318 0.2536 0.2452 0.2452 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08127715 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403752.61769635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71152557 PAW double counting = 61517.57468770 -59895.82783558 entropy T*S EENTRO = -0.00086628 eigenvalues EBANDS = -2596.37522716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10602158 eV energy without entropy = -417.10515530 energy(sigma->0) = -417.10573282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10769 total energy-change (2. order) :-0.1777555E-02 (-0.1759220E-04) number of electron 674.0000010 magnetization -0.0870494 augmentation part 200.2158090 magnetization -0.0435247 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.091224 electrons x Angstroem Tr[quadrupol] -14341.596801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 3.229769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70594E-02 rms(broyden)= 0.70591E-02 rms(prec ) = 0.78456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 23.2857 11.6988 2.8156 2.3991 2.3991 1.9328 1.9328 1.7580 1.7580 1.1851 0.9944 0.9944 0.8196 0.8196 0.6817 0.6817 0.5753 0.5753 0.5601 0.5601 0.5188 0.5188 0.4591 0.3845 0.3616 0.3483 0.3126 0.2978 0.2978 0.3002 0.1625 0.1660 0.1688 0.1731 0.1883 0.1958 0.2072 0.2746 0.2315 0.2537 0.2464 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.88185252 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403753.74362625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71651214 PAW double counting = 61516.57422797 -59894.82697764 entropy T*S EENTRO = -0.00097238 eigenvalues EBANDS = -2595.05692886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10779914 eV energy without entropy = -417.10682676 energy(sigma->0) = -417.10747501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8580 total energy-change (2. order) :-0.1391722E-02 (-0.5596606E-05) number of electron 674.0000010 magnetization -0.0636657 augmentation part 200.2152838 magnetization -0.0343479 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.087697 electrons x Angstroem Tr[quadrupol] -14341.599883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction 2.843225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55296E-02 rms(broyden)= 0.55294E-02 rms(prec ) = 0.66939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 23.1790 11.9768 2.9269 2.4296 2.4296 1.9118 1.9118 1.7889 1.7889 1.3443 1.0111 1.0111 0.8209 0.8209 0.5751 0.5751 0.7006 0.7006 0.5583 0.5583 0.5546 0.5546 0.4464 0.4464 0.3728 0.3728 0.1592 0.1659 0.1684 0.1722 0.1836 0.3205 0.2964 0.2964 0.3022 0.3022 0.1975 0.2069 0.2751 0.2310 0.2537 0.2486 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49532682 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403754.44169314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71887052 PAW double counting = 61515.97738195 -59894.23398126 entropy T*S EENTRO = -0.00101240 eigenvalues EBANDS = -2593.97219670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10919086 eV energy without entropy = -417.10817846 energy(sigma->0) = -417.10885339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7755 total energy-change (2. order) :-0.1549136E-02 (-0.3408103E-05) number of electron 674.0000010 magnetization -0.0126286 augmentation part 200.2152421 magnetization 0.0074535 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.084980 electrons x Angstroem Tr[quadrupol] -14341.600328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 2.501586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41120E-02 rms(broyden)= 0.41118E-02 rms(prec ) = 0.47927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 15.6512 12.3944 3.0574 2.1970 2.1970 1.2795 1.2795 1.5703 1.4759 1.1038 0.8201 0.8201 0.8525 0.7539 0.7539 0.5997 0.5997 0.5391 0.5391 0.4996 0.4996 0.3973 0.1380 0.3738 0.3599 0.3279 0.1660 0.1673 0.1693 0.1779 0.2093 0.3054 0.2264 0.2877 0.2744 0.2744 0.2646 0.2491 0.2425 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15370188 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403754.97899724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71974040 PAW double counting = 61515.50561482 -59893.76790989 entropy T*S EENTRO = -0.00102010 eigenvalues EBANDS = -2593.08998323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11074000 eV energy without entropy = -417.10971990 energy(sigma->0) = -417.11039996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7647 total energy-change (2. order) :-0.5109468E-04 (-0.3426111E-05) number of electron 674.0000010 magnetization -0.0326293 augmentation part 200.2156332 magnetization -0.0243781 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.083058 electrons x Angstroem Tr[quadrupol] -14341.599531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 2.197210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23078E-02 rms(broyden)= 0.23074E-02 rms(prec ) = 0.26220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 15.5610 12.4355 3.1764 2.2948 2.2948 1.3809 1.3809 1.4886 1.4886 1.0284 0.8475 0.8475 0.9027 0.7772 0.7772 0.5981 0.5981 0.5554 0.5554 0.4964 0.4674 0.1295 0.4275 0.3666 0.3587 0.3587 0.3285 0.1765 0.1660 0.1675 0.1686 0.3019 0.2078 0.2254 0.2847 0.2729 0.2668 0.2629 0.2496 0.2423 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84933532 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403755.47848671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72231073 PAW double counting = 61515.56759431 -59893.83237801 entropy T*S EENTRO = -0.00100247 eigenvalues EBANDS = -2592.28627762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11079109 eV energy without entropy = -417.10978862 energy(sigma->0) = -417.11045693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.8767883E-03 (-0.1610912E-05) number of electron 674.0000010 magnetization -0.0104647 augmentation part 200.2156264 magnetization 0.0009472 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.081521 electrons x Angstroem Tr[quadrupol] -14341.595091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction 1.913322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20032E-02 rms(broyden)= 0.20028E-02 rms(prec ) = 0.21209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 15.8263 12.4987 3.3529 2.3327 2.3327 1.6716 1.6716 1.2323 1.2323 1.4173 1.0494 0.8086 0.8086 0.7737 0.7737 0.5844 0.5844 0.5764 0.5418 0.5418 0.5026 0.5026 0.1305 0.3827 0.3827 0.3687 0.3293 0.1763 0.1659 0.1674 0.1686 0.2047 0.3079 0.2195 0.2931 0.2849 0.2739 0.2656 0.2501 0.2501 0.2416 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56545453 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403755.85558286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72261666 PAW double counting = 61514.95933105 -59893.22565794 entropy T*S EENTRO = -0.00099620 eigenvalues EBANDS = -2591.62494648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11166788 eV energy without entropy = -417.11067168 energy(sigma->0) = -417.11133581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6584 total energy-change (2. order) :-0.1536514E-03 (-0.7251502E-06) number of electron 674.0000010 magnetization -0.0062837 augmentation part 200.2154212 magnetization -0.0003576 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.080339 electrons x Angstroem Tr[quadrupol] -14341.591953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 1.645873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12477E-02 rms(broyden)= 0.12472E-02 rms(prec ) = 0.13218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 16.0070 12.4976 3.4957 2.5326 2.2331 1.8274 1.8274 1.1842 1.1842 1.4455 1.0500 0.8870 0.8870 0.8039 0.8039 0.5971 0.5971 0.6840 0.5357 0.5357 0.5124 0.4435 0.4435 0.1292 0.3776 0.3657 0.3657 0.3252 0.1756 0.1659 0.1683 0.1676 0.2031 0.3080 0.2180 0.2920 0.2788 0.2747 0.2654 0.2501 0.2501 0.2417 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29801126 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403756.29919458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72434081 PAW double counting = 61515.04579323 -59893.31350274 entropy T*S EENTRO = -0.00100553 eigenvalues EBANDS = -2590.91437733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11182153 eV energy without entropy = -417.11081600 energy(sigma->0) = -417.11148635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6205 total energy-change (2. order) :-0.2455420E-03 (-0.4020270E-06) number of electron 674.0000010 magnetization -0.0173545 augmentation part 200.2151719 magnetization -0.0131000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.079552 electrons x Angstroem Tr[quadrupol] -14341.562536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction 0.917686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84816E-03 rms(broyden)= 0.84745E-03 rms(prec ) = 0.89369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 15.6616 12.5023 3.6767 2.5918 2.3464 2.0621 2.0621 1.1744 1.1744 1.4368 1.0662 1.0662 0.9605 0.8098 0.8098 0.5980 0.5980 0.6959 0.5339 0.5339 0.5229 0.5030 0.5030 0.4029 0.1290 0.3650 0.3650 0.3423 0.3241 0.2029 0.1756 0.1660 0.1683 0.1675 0.2178 0.3038 0.2894 0.2772 0.2715 0.2662 0.2496 0.2496 0.2416 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56982834 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403756.65813519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72562357 PAW double counting = 61515.05660068 -59893.32485326 entropy T*S EENTRO = -0.00100991 eigenvalues EBANDS = -2589.82823465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11206707 eV energy without entropy = -417.11105716 energy(sigma->0) = -417.11173044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6466 total energy-change (2. order) :-0.4268535E-03 (-0.4237833E-06) number of electron 674.0000010 magnetization -0.0134817 augmentation part 200.2151319 magnetization -0.0075278 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.077345 electrons x Angstroem Tr[quadrupol] -14341.716077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 3.892242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19118E-02 rms(broyden)= 0.19115E-02 rms(prec ) = 0.25967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 10.7107 10.7107 3.7375 2.4378 2.4378 1.9353 1.3788 1.3788 1.5136 0.9950 0.9950 0.6167 0.6167 0.7963 0.7963 0.7236 0.7236 0.5798 0.5021 0.5021 0.0628 0.4787 0.3980 0.3980 0.3674 0.1749 0.1662 0.1675 0.1675 0.2106 0.3376 0.3250 0.3154 0.2907 0.2697 0.2738 0.2384 0.2432 0.2501 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54439450 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403756.88401122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72605124 PAW double counting = 61514.96514212 -59893.23355154 entropy T*S EENTRO = -0.00101395 eigenvalues EBANDS = -2592.57761843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11249393 eV energy without entropy = -417.11147998 energy(sigma->0) = -417.11215594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4198 total energy-change (2. order) :-0.1379762E-03 (-0.1573298E-06) number of electron 674.0000010 magnetization -0.0103897 augmentation part 200.2151647 magnetization -0.0056903 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.075939 electrons x Angstroem Tr[quadrupol] -14341.785831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 5.180891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19454E-02 rms(broyden)= 0.19451E-02 rms(prec ) = 0.27888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 10.5497 10.5497 3.9549 2.5626 2.5626 2.1230 1.3994 1.3994 1.4862 1.0618 1.0618 0.8573 0.8573 0.7378 0.7378 0.6059 0.6059 0.5621 0.5621 0.4865 0.4865 0.4796 0.0696 0.4015 0.3653 0.2048 0.1747 0.1663 0.1672 0.1672 0.3348 0.3297 0.3167 0.3006 0.2804 0.2694 0.2701 0.2385 0.2437 0.2483 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.83304970 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403756.98378873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72620238 PAW double counting = 61515.01308407 -59893.28196702 entropy T*S EENTRO = -0.00101707 eigenvalues EBANDS = -2593.76630858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11263190 eV energy without entropy = -417.11161483 energy(sigma->0) = -417.11229288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4024 total energy-change (2. order) :-0.1635472E-03 (-0.1072731E-06) number of electron 674.0000010 magnetization 0.0000431 augmentation part 200.2151658 magnetization 0.0038023 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.075651 electrons x Angstroem Tr[quadrupol] -14341.811187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction 5.612721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10159E-02 rms(broyden)= 0.10153E-02 rms(prec ) = 0.13743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2325 10.5657 10.5657 4.2936 2.6707 2.6707 2.1473 1.3129 1.3129 1.5374 1.1651 1.1651 0.8640 0.6172 0.6172 0.7608 0.7608 0.7312 0.7312 0.0388 0.5738 0.4907 0.4907 0.4871 0.4871 0.3994 0.3670 0.1747 0.1666 0.1670 0.1670 0.2040 0.3344 0.3202 0.3187 0.2976 0.2759 0.2700 0.2620 0.2388 0.2438 0.2496 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.26488080 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.07641655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72639854 PAW double counting = 61515.06422838 -59893.33356704 entropy T*S EENTRO = -0.00101585 eigenvalues EBANDS = -2594.10541709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11279545 eV energy without entropy = -417.11177960 energy(sigma->0) = -417.11245683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6390 total energy-change (2. order) :-0.2458349E-03 (-0.3720636E-06) number of electron 674.0000010 magnetization -0.0000567 augmentation part 200.2151860 magnetization 0.0011650 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.075813 electrons x Angstroem Tr[quadrupol] -14341.814429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 5.624753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10033E-02 rms(broyden)= 0.10025E-02 rms(prec ) = 0.14074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 10.7604 10.3230 4.5003 2.6795 2.6795 2.1410 1.3311 1.3311 1.5600 1.2159 1.2159 0.8713 0.8510 0.8510 0.6181 0.6181 0.6714 0.6714 0.0320 0.5391 0.5391 0.5681 0.4813 0.4813 0.3990 0.3720 0.1658 0.1658 0.1674 0.1749 0.1994 0.3329 0.3226 0.3169 0.2952 0.2755 0.2700 0.2469 0.2469 0.2488 0.2488 0.2498 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.27691242 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.24559625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72696237 PAW double counting = 61515.14453134 -59893.41436429 entropy T*S EENTRO = -0.00100954 eigenvalues EBANDS = -2593.94859068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11304128 eV energy without entropy = -417.11203174 energy(sigma->0) = -417.11270477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3770 total energy-change (2. order) :-0.1449081E-03 (-0.8902890E-07) number of electron 674.0000010 magnetization -0.0020323 augmentation part 200.2151794 magnetization -0.0010946 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.075933 electrons x Angstroem Tr[quadrupol] -14341.803169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 5.407051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12466E-02 rms(broyden)= 0.12461E-02 rms(prec ) = 0.18166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 10.8826 10.1757 4.5386 2.6931 2.6931 2.1416 1.3235 1.3235 1.6014 1.3859 1.1839 0.9160 0.8707 0.8707 0.6638 0.6638 0.5596 0.5596 0.6866 0.6866 0.0426 0.5639 0.5639 0.5046 0.3924 0.3643 0.3335 0.3335 0.1655 0.1675 0.1697 0.1747 0.3238 0.3179 0.2040 0.2090 0.2807 0.2807 0.2722 0.2686 0.2542 0.2384 0.2455 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05920974 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.32057874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72717459 PAW double counting = 61515.11624453 -59893.38610155 entropy T*S EENTRO = -0.00100977 eigenvalues EBANDS = -2593.65623836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11318619 eV energy without entropy = -417.11217642 energy(sigma->0) = -417.11284960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2737 total energy-change (2. order) :-0.1111378E-03 (-0.1809028E-07) number of electron 674.0000010 magnetization -0.0045898 augmentation part 200.2152103 magnetization -0.0032792 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.076154 electrons x Angstroem Tr[quadrupol] -14341.789303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 5.195618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10345E-02 rms(broyden)= 0.10339E-02 rms(prec ) = 0.14813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 11.6507 5.1258 5.1258 2.8779 2.1815 2.0334 1.5127 1.5127 1.0165 1.0165 0.9808 0.9185 0.8130 0.8130 0.5270 0.5270 0.0238 0.6944 0.6190 0.6190 0.5245 0.5245 0.3947 0.3816 0.3759 0.1714 0.1668 0.1658 0.1961 0.2016 0.3272 0.3209 0.2975 0.2897 0.2733 0.2688 0.2537 0.2433 0.2433 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.84777577 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.29979013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72694756 PAW double counting = 61515.07954527 -59893.34915695 entropy T*S EENTRO = -0.00100834 eigenvalues EBANDS = -2593.46572387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11329733 eV energy without entropy = -417.11228899 energy(sigma->0) = -417.11296121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) :-0.2257160E-03 (-0.8118333E-07) number of electron 674.0000010 magnetization -0.0066699 augmentation part 200.2152086 magnetization -0.0049186 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.076409 electrons x Angstroem Tr[quadrupol] -14341.762701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 4.757046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78500E-03 rms(broyden)= 0.78425E-03 rms(prec ) = 0.10974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 11.7015 5.4105 5.4105 3.0375 2.2725 2.0762 1.5104 1.5104 1.0081 1.0081 1.0289 0.9891 0.8138 0.8138 0.5265 0.5265 0.0235 0.7245 0.6266 0.6266 0.5950 0.5195 0.5195 0.3945 0.3782 0.1715 0.1666 0.1658 0.1828 0.1958 0.3277 0.3239 0.3176 0.2911 0.2983 0.2748 0.2688 0.2520 0.2471 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40920255 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.29797011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72676386 PAW double counting = 61515.07428255 -59893.34375117 entropy T*S EENTRO = -0.00100936 eigenvalues EBANDS = -2593.02915473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11352305 eV energy without entropy = -417.11251368 energy(sigma->0) = -417.11318659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3330 total energy-change (2. order) :-0.1265953E-03 (-0.4688345E-07) number of electron 674.0000010 magnetization -0.0043307 augmentation part 200.2152137 magnetization -0.0022186 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.076481 electrons x Angstroem Tr[quadrupol] -14341.748521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 4.533312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54007E-03 rms(broyden)= 0.53898E-03 rms(prec ) = 0.68012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 11.8210 5.7345 5.7345 3.2581 2.2039 2.1187 1.5481 1.5481 1.0157 1.0157 1.1410 1.0158 0.8408 0.8408 0.5475 0.5475 0.0210 0.7122 0.7122 0.6156 0.6156 0.5240 0.5240 0.4277 0.3935 0.3772 0.1666 0.1658 0.1711 0.1816 0.1900 0.3307 0.3216 0.2977 0.2908 0.2908 0.2737 0.2650 0.2517 0.2433 0.2433 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18546806 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.29711549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72663854 PAW double counting = 61515.05598123 -59893.32527456 entropy T*S EENTRO = -0.00100946 eigenvalues EBANDS = -2592.80645133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11364964 eV energy without entropy = -417.11264018 energy(sigma->0) = -417.11331315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3295 total energy-change (2. order) :-0.8465516E-04 (-0.4583383E-07) number of electron 674.0000010 magnetization -0.0042116 augmentation part 200.2151849 magnetization -0.0027657 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.076593 electrons x Angstroem Tr[quadrupol] -14341.722562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 4.082926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25728E-03 rms(broyden)= 0.25499E-03 rms(prec ) = 0.26295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 11.8909 6.1011 6.1011 3.2002 2.3517 2.1312 1.5513 1.5513 0.9930 0.9930 1.2071 1.1090 0.8056 0.8056 0.5888 0.5888 0.0188 0.8271 0.5305 0.5305 0.6533 0.6533 0.6493 0.5772 0.3949 0.3787 0.1666 0.1658 0.1711 0.1859 0.1815 0.3333 0.3219 0.3219 0.2903 0.2969 0.2758 0.2737 0.2436 0.2436 0.2530 0.2502 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73508192 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.29627939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72659175 PAW double counting = 61515.06889481 -59893.33810885 entropy T*S EENTRO = -0.00100993 eigenvalues EBANDS = -2592.35701798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11373430 eV energy without entropy = -417.11272437 energy(sigma->0) = -417.11339765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2863 total energy-change (2. order) :-0.5711133E-04 (-0.2363275E-07) number of electron 674.0000010 magnetization -0.0041520 augmentation part 200.2151612 magnetization -0.0029079 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.076689 electrons x Angstroem Tr[quadrupol] -14341.709708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 3.859209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23542E-03 rms(broyden)= 0.23294E-03 rms(prec ) = 0.23926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 11.8781 6.5817 6.5817 3.1649 2.3668 2.1259 1.5527 1.5527 1.0384 1.0384 1.2495 1.2495 0.9007 0.7803 0.7803 0.5731 0.5731 0.7342 0.7273 0.6087 0.6087 0.5324 0.5324 0.0172 0.4628 0.3970 0.3793 0.1666 0.1657 0.1713 0.1844 0.1844 0.3449 0.3259 0.3199 0.2964 0.2818 0.2818 0.2741 0.2590 0.2435 0.2435 0.2468 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51136418 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.30396231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72659875 PAW double counting = 61515.03252667 -59893.30165876 entropy T*S EENTRO = -0.00101157 eigenvalues EBANDS = -2592.12576173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11379141 eV energy without entropy = -417.11277983 energy(sigma->0) = -417.11345422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3036 total energy-change (2. order) :-0.4549723E-04 (-0.3394087E-07) number of electron 674.0000010 magnetization -0.0014678 augmentation part 200.2151588 magnetization -0.0003214 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.076876 electrons x Angstroem Tr[quadrupol] -14341.696818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction 3.639235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23885E-03 rms(broyden)= 0.23641E-03 rms(prec ) = 0.25857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 11.1818 6.0059 6.0059 2.4687 2.0942 1.9629 1.4786 1.4786 1.3154 1.1466 0.8627 0.8627 0.7372 0.7372 0.0159 0.7790 0.5538 0.5538 0.6660 0.6048 0.4781 0.4781 0.4469 0.3933 0.1655 0.1666 0.1854 0.2120 0.3554 0.3390 0.3239 0.3239 0.2994 0.2430 0.2460 0.2483 0.2492 0.2743 0.2783 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.29138971 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.30092879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72655136 PAW double counting = 61515.02145641 -59893.29057848 entropy T*S EENTRO = -0.00101092 eigenvalues EBANDS = -2591.90882954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11383690 eV energy without entropy = -417.11282599 energy(sigma->0) = -417.11349993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) :-0.2153644E-04 (-0.2508429E-07) number of electron 674.0000010 magnetization -0.0011771 augmentation part 200.2151467 magnetization -0.0007106 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.077023 electrons x Angstroem Tr[quadrupol] -14341.672268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 3.186617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14636E-03 rms(broyden)= 0.14235E-03 rms(prec ) = 0.18867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 11.2333 6.7847 6.0346 2.6418 2.1512 2.0461 1.4787 1.4787 1.4679 1.1415 1.1415 0.8778 0.7413 0.7413 0.0138 0.7346 0.5588 0.5588 0.6682 0.6422 0.4751 0.4751 0.5128 0.4470 0.3923 0.1654 0.1665 0.1852 0.2115 0.3434 0.3309 0.3280 0.3081 0.2369 0.2431 0.2471 0.2471 0.2876 0.2709 0.2768 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83877008 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.29643247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72654392 PAW double counting = 61515.04628340 -59893.31546940 entropy T*S EENTRO = -0.00101152 eigenvalues EBANDS = -2591.46065581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11385844 eV energy without entropy = -417.11284693 energy(sigma->0) = -417.11352127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3028 total energy-change (2. order) :-0.1988402E-04 (-0.3261545E-07) number of electron 674.0000010 magnetization -0.0014453 augmentation part 200.2151456 magnetization -0.0010852 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.077113 electrons x Angstroem Tr[quadrupol] -14341.635830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 2.500076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67585E-04 rms(broyden)= 0.58375E-04 rms(prec ) = 0.61635E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 11.2352 7.0857 6.0703 2.7165 2.0536 1.9111 1.9111 1.5109 1.5109 1.1534 1.1534 0.7620 0.7620 0.8398 0.8398 0.0172 0.7006 0.6276 0.6276 0.5125 0.5125 0.4749 0.4749 0.4724 0.3918 0.1654 0.1665 0.1825 0.3544 0.2111 0.2111 0.3401 0.3292 0.3229 0.3018 0.2924 0.2767 0.2767 0.2549 0.2428 0.2486 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15222920 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.27881499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72644944 PAW double counting = 61515.05370198 -59893.32290467 entropy T*S EENTRO = -0.00101169 eigenvalues EBANDS = -2590.79164096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11387832 eV energy without entropy = -417.11286664 energy(sigma->0) = -417.11354110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2621 total energy-change (2. order) :-0.9227850E-05 (-0.1651726E-07) number of electron 674.0000010 magnetization -0.0014453 augmentation part 200.2151456 magnetization -0.0010852 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077148 electrons x Angstroem Tr[quadrupol] -14341.588709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 1.580489 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23264206 Ewald energy TEWEN = 353896.39748005 -Hartree energ DENC = -403757.27427319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72641189 PAW double counting = 61515.04925967 -59893.31849083 entropy T*S EENTRO = -0.00101211 eigenvalues EBANDS = -2589.87653839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11388755 eV energy without entropy = -417.11287544 energy(sigma->0) = -417.11355018 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72076 E6 (eV) : -19.9455 E8 (eV) : -17.7752 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389353.82876388837.19748************ -338.12618 -215.05939 -40.33334 Hartree399588.01544399191.93245************ -236.44246 -175.98042 14.31737 E(xc) -2991.04719 -2991.37123 -3009.35264 -0.41034 -0.17144 -0.28317 Local ************************807167.08805 552.99902 389.53565 16.11020 n-local 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-.172E+02 -.666E-04 -.402E-04 0.189E-03 ----------------------------------------------------------------------------------------------- -.701E+02 -.247E+02 0.199E+02 -.426E-12 -.313E-12 0.682E-12 0.701E+02 0.247E+02 -.199E+02 0.622E-04 0.185E-04 -.469E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00151 6.36573 0.01994 0.000491 -0.002131 -0.004834 9.61850 8.76671 0.01700 -0.001094 0.000489 -0.000350 8.23206 6.36666 0.01966 0.000943 -0.001187 -0.006970 6.84424 8.76697 0.02732 0.003288 -0.001093 -0.002682 12.38663 3.96444 0.02091 0.001750 -0.000590 -0.002460 11.00341 1.56239 0.03094 0.001075 0.000604 -0.002486 9.61752 3.96444 0.02256 0.000635 -0.000461 -0.006331 2.68802 1.56526 0.01931 0.001525 -0.003184 -0.009651 15.16001 8.76637 0.03275 0.003609 -0.000132 0.001198 13.77190 6.36742 0.01712 0.003296 -0.001481 -0.001000 12.38694 8.76618 0.02407 0.002509 0.000259 0.002042 5.45887 6.36626 0.01675 0.003868 -0.000082 -0.002892 8.23060 1.56278 0.02685 0.002240 0.001519 -0.002790 6.84644 3.96389 0.02091 0.002553 0.000503 -0.004280 5.45972 1.56311 0.02477 0.000276 -0.002122 -0.009931 4.07303 3.96415 0.01528 0.001110 0.000871 -0.008015 12.38723 7.16059 2.31713 0.000511 -0.001539 -0.006270 11.00247 4.75702 2.31738 -0.004922 0.000833 0.002122 9.61711 7.16408 2.31442 -0.001824 -0.002170 -0.004877 13.77359 4.75982 2.30716 0.002687 -0.001480 -0.004104 11.00261 9.56052 2.32352 -0.000841 0.001427 -0.006088 4.07491 2.36020 2.31561 -0.005340 -0.001250 -0.012741 8.23362 9.56501 2.31451 -0.003189 -0.011416 0.007729 12.39209 2.35663 2.32151 -0.002318 -0.000508 -0.006214 8.23090 4.76047 2.31348 -0.003775 0.003515 0.003736 6.84310 7.16090 2.31594 0.002477 -0.003976 0.006444 5.45816 4.75911 2.30752 0.002681 0.002554 -0.004250 15.16040 7.15841 2.31836 0.004260 0.000245 0.000703 9.61898 2.35505 2.32183 0.000581 0.004532 0.002580 13.77310 9.55999 2.32683 0.002489 -0.000666 -0.000776 6.84477 2.35838 2.32076 -0.000777 0.000472 -0.011488 16.54682 9.55328 2.33617 0.002642 -0.002353 -0.002796 5.46010 3.15133 4.56961 0.001622 -0.002050 -0.020553 4.06904 5.55200 4.55526 -0.000142 -0.000705 0.001929 2.68176 3.15134 4.57063 -0.011777 -0.002230 -0.014212 12.38289 5.54980 4.56714 -0.004193 0.000585 -0.009930 6.84595 0.75574 4.58535 0.002138 0.001380 -0.010153 11.00134 7.95564 4.57962 0.002735 -0.002781 -0.009916 4.07167 0.75686 4.58019 -0.003870 -0.006712 -0.008435 13.77283 7.96035 4.57727 -0.000507 0.000706 -0.004030 9.61826 5.55269 4.56896 -0.008939 -0.005737 0.010906 8.23925 3.15094 4.57182 -0.001384 0.002395 0.001391 6.84428 5.55458 4.56238 -0.008679 -0.004919 0.009894 11.00160 3.14717 4.58082 -0.013025 0.010435 0.004426 8.23022 7.96475 4.56751 0.000287 -0.019307 0.010176 1.29864 0.75263 4.58524 -0.004232 -0.005284 -0.009152 5.45848 7.94566 4.59644 -0.001325 -0.007815 0.008844 9.61774 0.75098 4.59039 0.000652 0.000258 -0.008161 6.85056 3.93458 6.84751 -0.007028 -0.021523 -0.007680 5.45622 1.54382 6.88198 0.000810 -0.007317 -0.018279 4.05218 3.93178 6.83458 0.002136 -0.016805 -0.024371 8.22954 1.54703 6.88874 0.000610 -0.001424 -0.002232 5.45209 6.33956 6.86352 -0.003334 -0.014052 0.022095 15.15233 8.75248 6.89169 -0.002164 -0.000304 -0.012208 13.75141 6.35647 6.84073 -0.009048 -0.006479 -0.012024 12.38269 8.75416 6.88452 -0.005475 0.002842 -0.015428 2.67845 1.54251 6.88211 -0.002101 -0.007073 -0.020827 12.37572 3.94764 6.87506 -0.008588 -0.001963 -0.014960 10.99651 1.54806 6.89018 -0.003137 0.003721 -0.021040 9.61605 3.94807 6.88605 -0.018960 0.006056 0.069814 9.61376 8.75245 6.87772 -0.001000 -0.009099 -0.009742 8.24057 6.35698 6.84610 0.007482 0.012566 -0.036665 6.84651 8.75248 6.88348 -0.005478 -0.013780 -0.007715 10.99887 6.35193 6.87563 -0.012736 -0.008804 -0.004158 8.42531 3.43066 9.62346 0.176832 -0.853087 -0.412113 8.22558 5.28923 8.88542 0.181457 -0.057951 0.490843 5.52445 4.88714 9.62151 -0.133731 0.073425 0.034935 4.71356 6.19820 9.59823 -0.147570 0.030431 0.083959 7.64720 5.42304 9.70858 -0.149381 0.376367 -0.002202 4.74251 5.31180 9.19121 0.184676 0.147141 0.128485 8.53137 3.27889 10.58957 -0.332922 0.440879 -0.020130 6.37489 4.42418 11.45214 0.050052 -0.347690 0.073419 7.78738 4.64054 11.17113 0.265819 0.335703 -0.117079 ----------------------------------------------------------------------------------- total drift: -0.000370 -0.000102 -0.005505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8346493050 eV energy without entropy= -454.8336371927 energy(sigma->0) = -454.83431193 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.200 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.215 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.791 52 0.376 0.216 7.202 7.793 53 0.360 0.216 7.203 7.779 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.214 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.219 7.205 7.801 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.213 7.814 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.202 7.793 65 1.161 0.651 0.361 2.174 66 1.111 0.641 0.319 2.071 67 1.147 0.639 0.345 2.131 68 1.176 0.626 0.352 2.154 69 0.150 0.634 0.000 0.785 70 0.148 0.638 0.000 0.786 71 0.152 0.630 0.000 0.782 72 0.154 0.626 0.000 0.780 73 0.523 0.669 0.098 1.291 -------------------------------------------------- tot 29.40 21.36 462.31 513.07 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): 6168.612 User time (sec): 4854.883 System time (sec): 1313.729 Elapsed time (sec): 6172.477 Maximum memory used (kb): 213756. Average memory used (kb): N/A Minor page faults: 228708 Major page faults: 0 Voluntary context switches: 3039