vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 14:58:25 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 8 2.77 6 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 31 2.77 17 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 2.76 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 2.76 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 30 2.77 23 2.77 47 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 33 2.77 40 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 39 2.77 37 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 2.78 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 47 2.76 27 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 2.78 18 2.78 58 2.79 60 2.81 59 2.81 45 0.328 0.829 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 63 2.77 57 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 1.01 66 2.00 73 2.07 66 0.467 0.551 0.306- 69 1.02 65 2.00 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 0.406 0.565 0.334- 66 1.02 70 0.151 0.553 0.316- 68 0.98 67 0.99 71 0.598 0.342 0.365- 65 1.01 72 0.345 0.460 0.394- 73 0.462 0.483 0.384- 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) 0.660804040 0.662989000 0.000686680 0.411031710 0.913050410 0.000587480 0.410957990 0.663087510 0.000674420 0.160786850 0.913078300 0.000939970 0.910784810 0.412896380 0.000720710 0.911108650 0.162722030 0.001065810 0.661018020 0.412894970 0.000775100 0.160936650 0.163025060 0.000664600 0.910873470 0.913015720 0.001128550 0.910596440 0.663165490 0.000589470 0.660760890 0.912997480 0.000830420 0.160851010 0.663042390 0.000576230 0.660988170 0.162765650 0.000924210 0.411103170 0.412840690 0.000720730 0.411049210 0.162797830 0.000852750 0.160940640 0.412867500 0.000525240 0.744400710 0.745773790 0.079755520 0.744670810 0.495438090 0.079759970 0.494357790 0.746138030 0.079661840 0.994463650 0.495732480 0.079413040 0.494533920 0.995729800 0.079976920 0.244629600 0.245813270 0.079698700 0.244538040 0.996204950 0.079661270 0.995001880 0.245446880 0.079908860 0.494494910 0.495801270 0.079629790 0.244320330 0.745809110 0.079714800 0.244474140 0.495660560 0.079423000 0.994640520 0.745549330 0.079798000 0.744959580 0.245278310 0.079916470 0.744453180 0.995671020 0.080089460 0.494560950 0.245625660 0.079880820 0.994978540 0.994972950 0.080411940 0.328376590 0.328206450 0.157286050 0.077894500 0.578246680 0.156799330 0.077776860 0.328213410 0.157325690 0.827891690 0.578009850 0.157203280 0.578124310 0.078714170 0.157831550 0.577990530 0.828580940 0.157632990 0.327839330 0.078824430 0.157653060 0.827728120 0.829066470 0.157554030 0.578354220 0.578324580 0.157273690 0.579056640 0.328174740 0.157367740 0.328082180 0.578514310 0.157051730 0.828408300 0.327785240 0.157677990 0.327594170 0.829491500 0.157229690 0.077936890 0.078388160 0.157824960 0.078572580 0.827526520 0.158218020 0.828375700 0.078214890 0.158005530 0.413005010 0.409786530 0.235692110 0.411740590 0.160810470 0.236877810 0.160771930 0.409481590 0.235243030 0.661707510 0.161129640 0.237107500 0.161638800 0.660251830 0.236243740 0.910905260 0.911567230 0.237213410 0.909316590 0.662025750 0.235459930 0.660999220 0.911751730 0.236966110 0.161262970 0.160651670 0.236882980 0.910666460 0.411145130 0.236639200 0.911218290 0.161239080 0.237159170 0.661721230 0.411198740 0.237015360 0.411341790 0.911544250 0.236728340 0.412234750 0.662037010 0.235661240 0.161765270 0.911545800 0.236927040 0.661273550 0.661546180 0.236656660 0.581303800 0.357210620 0.330795670 0.466982980 0.550656690 0.305858800 0.243926720 0.508973680 0.331242440 0.102286210 0.645717310 0.330424150 0.406427100 0.565494340 0.334110630 0.151016640 0.553214830 0.316281980 0.597518410 0.342220400 0.365130380 0.345004370 0.460212790 0.394127020 0.462055790 0.482741840 0.384438560 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) 0.66080404 0.66298900 0.00068668 0.41103171 0.91305041 0.00058748 0.41095799 0.66308751 0.00067442 0.16078685 0.91307830 0.00093997 0.91078481 0.41289638 0.00072071 0.91110865 0.16272203 0.00106581 0.66101802 0.41289497 0.00077510 0.16093665 0.16302506 0.00066460 0.91087347 0.91301572 0.00112855 0.91059644 0.66316549 0.00058947 0.66076089 0.91299748 0.00083042 0.16085101 0.66304239 0.00057623 0.66098817 0.16276565 0.00092421 0.41110317 0.41284069 0.00072073 0.41104921 0.16279783 0.00085275 0.16094064 0.41286750 0.00052524 0.74440071 0.74577379 0.07975552 0.74467081 0.49543809 0.07975997 0.49435779 0.74613803 0.07966184 0.99446365 0.49573248 0.07941304 0.49453392 0.99572980 0.07997692 0.24462960 0.24581327 0.07969870 0.24453804 0.99620495 0.07966127 0.99500188 0.24544688 0.07990886 0.49449491 0.49580127 0.07962979 0.24432033 0.74580911 0.07971480 0.24447414 0.49566056 0.07942300 0.99464052 0.74554933 0.07979800 0.74495958 0.24527831 0.07991647 0.74445318 0.99567102 0.08008946 0.49456095 0.24562566 0.07988082 0.99497854 0.99497295 0.08041194 0.32837659 0.32820645 0.15728605 0.07789450 0.57824668 0.15679933 0.07777686 0.32821341 0.15732569 0.82789169 0.57800985 0.15720328 0.57812431 0.07871417 0.15783155 0.57799053 0.82858094 0.15763299 0.32783933 0.07882443 0.15765306 0.82772812 0.82906647 0.15755403 0.57835422 0.57832458 0.15727369 0.57905664 0.32817474 0.15736774 0.32808218 0.57851431 0.15705173 0.82840830 0.32778524 0.15767799 0.32759417 0.82949150 0.15722969 0.07793689 0.07838816 0.15782496 0.07857258 0.82752652 0.15821802 0.82837570 0.07821489 0.15800553 0.41300501 0.40978653 0.23569211 0.41174059 0.16081047 0.23687781 0.16077193 0.40948159 0.23524303 0.66170751 0.16112964 0.23710750 0.16163880 0.66025183 0.23624374 0.91090526 0.91156723 0.23721341 0.90931659 0.66202575 0.23545993 0.66099922 0.91175173 0.23696611 0.16126297 0.16065167 0.23688298 0.91066646 0.41114513 0.23663920 0.91121829 0.16123908 0.23715917 0.66172123 0.41119874 0.23701536 0.41134179 0.91154425 0.23672834 0.41223475 0.66203701 0.23566124 0.16176527 0.91154580 0.23692704 0.66127355 0.66154618 0.23665666 0.58130380 0.35721062 0.33079567 0.46698298 0.55065669 0.30585880 0.24392672 0.50897368 0.33124244 0.10228621 0.64571731 0.33042415 0.40642710 0.56549434 0.33411063 0.15101664 0.55321483 0.31628198 0.59751841 0.34222040 0.36513038 0.34500437 0.46021279 0.39412702 0.46205579 0.48274184 0.38443856 position of ions in cartesian coordinates (Angst): 11.00151325 6.36571292 0.01994971 9.61851537 8.76668661 0.01706771 8.23204146 6.36665876 0.01959353 6.84423054 8.76695440 0.02730840 12.38664906 3.96443956 0.02093836 11.00341069 1.56238147 0.03096435 9.61750212 3.96442602 0.02251852 2.68800946 1.56529102 0.01930823 15.16001809 8.76635353 0.03278710 13.77191468 6.36740749 0.01712553 12.38694411 8.76617840 0.02412570 5.45888055 6.36622554 0.01674087 8.23059204 1.56280029 0.02685053 6.84642056 3.96390485 0.02093895 5.45972247 1.56310927 0.02477444 4.07304253 3.96416227 0.01525949 12.38725433 7.16057408 2.31709026 11.00252571 4.75696678 2.31721954 9.61707292 7.16407134 2.31436863 13.77358559 4.75979338 2.30714038 11.00262491 9.56053577 2.32352246 4.07483695 2.36018502 2.31543950 8.23357985 9.56509794 2.31435207 12.39210743 2.35666712 2.32154515 8.23086409 4.76045387 2.31343750 6.84310955 7.16091321 2.31590724 5.45812909 4.75910283 2.30742975 15.16039350 7.15841892 2.31832440 9.61897929 2.35504858 2.32176624 13.77312861 9.55997139 2.32679202 6.84476053 2.35838368 2.32073052 16.54680822 9.55326885 2.33616084 5.46007375 3.15128613 4.56953918 4.06908943 5.55205646 4.55539879 2.68173848 3.15135295 4.57069082 12.38291953 5.54978253 4.56713451 6.84595372 0.75577696 4.58538727 11.00131872 7.95564993 4.57961863 4.07168069 0.75683562 4.58020171 13.77282562 7.96031177 4.57732465 9.61806754 5.55280442 4.56918010 8.23916232 3.15098166 4.57191247 6.84437851 5.55462612 4.56273162 11.00153977 3.14724186 4.58092599 8.23024725 7.96439271 4.56790179 1.29861918 0.75264676 4.58519582 5.45847731 7.94552588 4.59661516 9.61769783 0.75098310 4.59044181 6.85057549 3.93458022 6.84742437 5.45637090 1.54402756 6.88187182 4.05240244 3.93165233 6.83437751 8.22949816 1.54709208 6.88854486 5.45214537 6.33943188 6.86345055 15.15234091 8.75244580 6.89162180 13.75140702 6.35646424 6.84067898 12.38268070 8.75421729 6.88443714 2.67847057 1.54250283 6.88202202 12.37562896 3.94762487 6.87493962 10.99640560 1.54814287 6.89004600 9.61589557 3.94813961 6.88586797 9.61360388 8.75222516 6.87752935 8.24037337 6.35657235 6.84652752 6.84658284 8.75224004 6.88330207 10.99872046 6.35185963 6.87544687 8.42503527 3.42977072 9.61041221 8.22993033 5.28715017 8.88593598 5.52586051 4.88692924 9.62339196 4.71353784 6.19987816 9.59961866 7.64080517 5.42961440 9.70671980 4.74102441 5.31171224 9.18875450 8.52170749 3.28584158 10.60791836 6.37619468 4.41874979 11.45034071 7.79882057 4.63506328 11.16886757 -------------------------------------------------------------------------------------------------------- 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) : 0.4225362E+04 (-0.2538871E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14343.881642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740627 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404373.14846138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87488952 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00015823 eigenvalues EBANDS = 2473.52594901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.36225620 eV energy without entropy = 4225.36209797 energy(sigma->0) = 4225.36220345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330086E+04 (-0.3927899E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14343.881642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740627 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404373.14846138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87488952 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00042277 eigenvalues EBANDS = -1856.55913456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.72340838 eV energy without entropy = -104.72298561 energy(sigma->0) = -104.72326745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3217168E+03 (-0.3013985E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14343.881642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740627 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404373.14846138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87488952 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00639727 eigenvalues EBANDS = -2178.28272216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.44017594 eV energy without entropy = -426.44657321 energy(sigma->0) = -426.44230836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8512925E+01 (-0.8409222E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14343.881642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740627 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404373.14846138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87488952 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00958236 eigenvalues EBANDS = -2186.79883267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95310136 eV energy without entropy = -434.96268372 energy(sigma->0) = -434.95629548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2884772E+00 (-0.2875376E+00) number of electron 674.0000009 magnetization 69.7811332 augmentation part 188.6959817 magnetization 54.6739075 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14343.881642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99184E+01 rms(broyden)= 0.99180E+01 rms(prec ) = 0.99865E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740627 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404373.14846138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87488952 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00963360 eigenvalues EBANDS = -2187.08736110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24157855 eV energy without entropy = -435.25121215 energy(sigma->0) = -435.24478975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9677 total energy-change (2. order) : 0.5731842E+02 (-0.1146967E+02) number of electron 674.0000010 magnetization 66.5479521 augmentation part 198.5324789 magnetization 47.9615012 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.160322 electrons x Angstroem Tr[quadrupol] -14334.346675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000752 eV added-field ion interaction 1.370673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67974E+01 rms(broyden)= 0.67972E+01 rms(prec ) = 0.70141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 1.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02224859 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403637.08936821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.36671969 PAW double counting = 52045.31778994 -50336.44237900 entropy T*S EENTRO = 0.00157886 eigenvalues EBANDS = -2785.70013740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.92315669 eV energy without entropy = -377.92473554 energy(sigma->0) = -377.92368297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10085 total energy-change (2. order) :-0.1484415E+03 (-0.1837720E+02) number of electron 674.0000009 magnetization 63.7364131 augmentation part 193.5650849 magnetization 52.1762082 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.287401 electrons x Angstroem Tr[quadrupol] -14354.556940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.153071 eV added-field ion interaction -46.855180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95287E+01 rms(broyden)= 0.95285E+01 rms(prec ) = 0.11065E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 1.3712 0.3288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.64407635 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404413.31226191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41210714 PAW double counting = 57046.03026812 -55382.09601562 entropy T*S EENTRO = -0.01324782 eigenvalues EBANDS = -2050.62997515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.36465805 eV energy without entropy = -526.35141023 energy(sigma->0) = -526.36024211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) : 0.7475565E+02 (-0.8261706E+01) number of electron 674.0000010 magnetization 62.3278480 augmentation part 199.4618491 magnetization 48.4106978 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.244189 electrons x Angstroem Tr[quadrupol] -14349.425053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147342 eV added-field ion interaction 72.753406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67691E+01 rms(broyden)= 0.67686E+01 rms(prec ) = 0.85120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7910 1.6458 0.4836 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.25839054 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403916.77262989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.36849117 PAW double counting = 60042.70958877 -58412.10552435 entropy T*S EENTRO = -0.00394230 eigenvalues EBANDS = -2562.66377074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.60900596 eV energy without entropy = -451.60506367 energy(sigma->0) = -451.60769187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.4722033E+01 (-0.4360736E+01) number of electron 674.0000009 magnetization 60.2281880 augmentation part 200.1855333 magnetization 48.5764735 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.111845 electrons x Angstroem Tr[quadrupol] -14337.523948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.130477 eV added-field ion interaction -55.861030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66970E+01 rms(broyden)= 0.66966E+01 rms(prec ) = 0.93589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 2.0425 0.7120 0.3034 0.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.66082102 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403712.20095651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99675951 PAW double counting = 60951.89153510 -59330.60579395 entropy T*S EENTRO = -0.01033993 eigenvalues EBANDS = -2625.21938925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.88697317 eV energy without entropy = -446.87663324 energy(sigma->0) = -446.88352652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) : 0.4747448E+02 (-0.4528984E+01) number of electron 674.0000010 magnetization 58.0690211 augmentation part 201.1691756 magnetization 40.1609550 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.152549 electrons x Angstroem Tr[quadrupol] -14349.947683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038862 eV added-field ion interaction 27.047633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45328E+01 rms(broyden)= 0.45325E+01 rms(prec ) = 0.54234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.2598 0.7748 0.3436 0.2668 0.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.66109742 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403932.17575618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.40927765 PAW double counting = 61851.42409663 -60237.78445763 entropy T*S EENTRO = 0.00043987 eigenvalues EBANDS = -2433.54758113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.41249252 eV energy without entropy = -399.41293239 energy(sigma->0) = -399.41263914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9611 total energy-change (2. order) : 0.2148261E+02 (-0.8057949E+00) number of electron 674.0000010 magnetization 57.0870946 augmentation part 201.0068567 magnetization 41.6695854 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.200575 electrons x Angstroem Tr[quadrupol] -14349.901698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001177 eV added-field ion interaction 4.108586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27394E+01 rms(broyden)= 0.27393E+01 rms(prec ) = 0.30859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.9763 0.8018 0.8018 0.2854 0.2854 0.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75973642 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403990.13576367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.14480825 PAW double counting = 62469.33498773 -60859.61893987 entropy T*S EENTRO = 0.01250183 eigenvalues EBANDS = -2328.02760412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.92988259 eV energy without entropy = -377.94238442 energy(sigma->0) = -377.93404986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.2301985E+01 (-0.5549481E+00) number of electron 674.0000010 magnetization 56.0831094 augmentation part 201.0960973 magnetization 40.6430905 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.189858 electrons x Angstroem Tr[quadrupol] -14347.480249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001055 eV added-field ion interaction 5.588468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21951E+01 rms(broyden)= 0.21950E+01 rms(prec ) = 0.25987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 1.9091 0.8621 0.8621 0.4124 0.2671 0.2671 0.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.23974089 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403942.87903829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.53235878 PAW double counting = 61826.03432822 -60207.41594313 entropy T*S EENTRO = -0.00599764 eigenvalues EBANDS = -2384.73373757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.62789790 eV energy without entropy = -375.62190026 energy(sigma->0) = -375.62589869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) : 0.2090812E+00 (-0.2361039E+00) number of electron 674.0000010 magnetization 54.7401776 augmentation part 200.8857698 magnetization 38.6501881 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.026671 electrons x Angstroem Tr[quadrupol] -14346.835109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.546325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13805E+01 rms(broyden)= 0.13805E+01 rms(prec ) = 0.14757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6623 1.9815 0.8999 0.8999 0.6536 0.2779 0.2779 0.1095 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19863178 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403938.32526348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.43822519 PAW double counting = 61776.61368027 -60156.44023434 entropy T*S EENTRO = -0.00097850 eigenvalues EBANDS = -2383.50326848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.41881671 eV energy without entropy = -375.41783821 energy(sigma->0) = -375.41849054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.2480988E+01 (-0.1099428E+00) number of electron 674.0000010 magnetization 53.1590059 augmentation part 200.8401417 magnetization 36.8220802 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.188134 electrons x Angstroem Tr[quadrupol] -14346.714127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction -3.292425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11616E+01 rms(broyden)= 0.11615E+01 rms(prec ) = 0.12751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 2.0098 0.9612 0.9612 0.6352 0.1096 0.3016 0.3016 0.2385 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35886634 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403950.48782192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06265306 PAW double counting = 61930.75574874 -60311.57017612 entropy T*S EENTRO = -0.01242817 eigenvalues EBANDS = -2366.60703782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.89980506 eV energy without entropy = -377.88737689 energy(sigma->0) = -377.89566234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10537 total energy-change (2. order) :-0.4844023E+01 (-0.1119550E+00) number of electron 674.0000010 magnetization 50.7656913 augmentation part 200.7507295 magnetization 34.2818643 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.227145 electrons x Angstroem Tr[quadrupol] -14346.974859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction -3.297411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11589E+01 rms(broyden)= 0.11589E+01 rms(prec ) = 0.13581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 2.0169 1.0849 1.0849 0.5482 0.5482 0.5577 0.2756 0.2756 0.1096 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35340643 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403967.71145172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26506307 PAW double counting = 61963.77786826 -60344.11603768 entropy T*S EENTRO = 0.00179420 eigenvalues EBANDS = -2351.91486108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74382769 eV energy without entropy = -382.74562188 energy(sigma->0) = -382.74442575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11511 total energy-change (2. order) :-0.5625218E+01 (-0.2453430E+00) number of electron 674.0000010 magnetization 47.5626356 augmentation part 200.4135360 magnetization 32.0812095 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.066317 electrons x Angstroem Tr[quadrupol] -14347.624701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -0.962710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98560E+00 rms(broyden)= 0.98557E+00 rms(prec ) = 0.10447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 2.0524 1.4008 1.4008 0.9867 0.5691 0.5691 0.2789 0.2789 0.1096 0.2344 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68948877 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403997.67046090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.99870040 PAW double counting = 61894.42920234 -60272.85925659 entropy T*S EENTRO = 0.00504128 eigenvalues EBANDS = -2328.56215200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.36904585 eV energy without entropy = -388.37408713 energy(sigma->0) = -388.37072627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.5610324E+01 (-0.1655529E+00) number of electron 674.0000010 magnetization 46.1737191 augmentation part 200.1850543 magnetization 31.4291778 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.092132 electrons x Angstroem Tr[quadrupol] -14348.253141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 1.887243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85333E+00 rms(broyden)= 0.85330E+00 rms(prec ) = 0.90924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 2.0827 1.4387 1.4387 1.0164 0.5077 0.5077 0.4819 0.1096 0.2772 0.2772 0.2009 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53932159 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404023.73223769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.41281916 PAW double counting = 61835.00783954 -60211.93127867 entropy T*S EENTRO = -0.00245841 eigenvalues EBANDS = -2308.87376654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.97937017 eV energy without entropy = -393.97691176 energy(sigma->0) = -393.97855070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10138 total energy-change (2. order) :-0.9457946E+00 (-0.2911583E-01) number of electron 674.0000010 magnetization 43.2578826 augmentation part 200.1501805 magnetization 28.7559623 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.076938 electrons x Angstroem Tr[quadrupol] -14348.226256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction 1.805560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73684E+00 rms(broyden)= 0.73684E+00 rms(prec ) = 0.76877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7319 1.9757 1.9757 1.0487 1.0487 0.7317 0.7317 0.6181 0.1096 0.2775 0.2775 0.2922 0.2280 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45771347 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404025.16034850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.95748134 PAW double counting = 61812.99627987 -60189.58163987 entropy T*S EENTRO = -0.00340627 eigenvalues EBANDS = -2308.19163569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.92516481 eV energy without entropy = -394.92175854 energy(sigma->0) = -394.92402938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.2899107E+01 (-0.7433279E-01) number of electron 674.0000010 magnetization 40.9242365 augmentation part 200.1599264 magnetization 27.3301484 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.035675 electrons x Angstroem Tr[quadrupol] -14347.993838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.624323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67316E+00 rms(broyden)= 0.67315E+00 rms(prec ) = 0.70561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7421 2.2415 2.2415 0.8803 0.8803 0.9142 0.9142 0.5790 0.3926 0.1096 0.2788 0.2788 0.2561 0.2013 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27661276 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404020.28020615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.20774783 PAW double counting = 61734.38462493 -60110.03324399 entropy T*S EENTRO = -0.00555321 eigenvalues EBANDS = -2313.97464432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.82427131 eV energy without entropy = -397.81871810 energy(sigma->0) = -397.82242024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.2197973E+01 (-0.5148740E-01) number of electron 674.0000010 magnetization 40.2900370 augmentation part 200.1546576 magnetization 27.5782303 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.012228 electrons x Angstroem Tr[quadrupol] -14347.936726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.469372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61260E+00 rms(broyden)= 0.61259E+00 rms(prec ) = 0.64532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 2.2461 2.2461 0.9003 0.9003 0.9266 0.9266 0.5341 0.4033 0.2798 0.2798 0.1096 0.2576 0.2181 0.2089 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12169436 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404017.49702443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.73741951 PAW double counting = 61675.80301145 -60050.75518349 entropy T*S EENTRO = -0.01662436 eigenvalues EBANDS = -2318.01592849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.02224461 eV energy without entropy = -400.00562024 energy(sigma->0) = -400.01670315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.4959953E+00 (-0.6222904E-02) number of electron 674.0000010 magnetization 38.2057261 augmentation part 200.1498886 magnetization 25.7820996 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.006960 electrons x Angstroem Tr[quadrupol] -14347.981217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.350211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58923E+00 rms(broyden)= 0.58923E+00 rms(prec ) = 0.61588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 2.2891 2.2891 1.0680 1.0680 0.9711 0.9711 0.5442 0.5442 0.5768 0.1096 0.2780 0.2780 0.3150 0.2450 0.2006 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00253670 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404017.26516560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.33904744 PAW double counting = 61671.98249635 -60046.91581019 entropy T*S EENTRO = -0.02002802 eigenvalues EBANDS = -2318.24170748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.51823995 eV energy without entropy = -400.49821194 energy(sigma->0) = -400.51156395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11851 total energy-change (2. order) :-0.1698131E+01 (-0.3213493E-01) number of electron 674.0000010 magnetization 33.0169459 augmentation part 200.1297263 magnetization 21.5184485 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.016169 electrons x Angstroem Tr[quadrupol] -14348.275769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.910130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55929E+00 rms(broyden)= 0.55929E+00 rms(prec ) = 0.57596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 3.3889 1.9854 1.4466 1.4466 0.9756 0.9756 0.6638 0.6038 0.6038 0.1096 0.3552 0.2784 0.2784 0.2639 0.2347 0.1999 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56244985 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404019.13572924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.94378023 PAW double counting = 61681.78823342 -60056.99306064 entropy T*S EENTRO = -0.02159005 eigenvalues EBANDS = -2316.96084515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.21637073 eV energy without entropy = -402.19478069 energy(sigma->0) = -402.20917405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14141 total energy-change (2. order) :-0.3698386E+01 (-0.1481635E+00) number of electron 674.0000010 magnetization 27.9189219 augmentation part 200.0778908 magnetization 18.3838449 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.041712 electrons x Angstroem Tr[quadrupol] -14348.648692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 2.098956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50038E+00 rms(broyden)= 0.50037E+00 rms(prec ) = 0.51560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 4.9263 2.0648 1.5158 1.5158 0.9246 0.9246 0.7529 0.6425 0.6425 0.4743 0.1096 0.2779 0.2779 0.3203 0.2570 0.2309 0.2008 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.75123208 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404017.46433997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.90941053 PAW double counting = 61675.82276574 -60051.54279621 entropy T*S EENTRO = -0.01226671 eigenvalues EBANDS = -2319.97915319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.91475688 eV energy without entropy = -405.90249017 energy(sigma->0) = -405.91066798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14238 total energy-change (2. order) :-0.3684895E+01 (-0.1266592E+00) number of electron 674.0000010 magnetization 23.7732338 augmentation part 200.0132523 magnetization 16.3214427 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.033132 electrons x Angstroem Tr[quadrupol] -14348.561808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 1.370645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60714E+00 rms(broyden)= 0.60713E+00 rms(prec ) = 0.64856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 6.4652 2.0915 1.5764 1.5764 0.9428 0.9428 0.7477 0.6648 0.6648 0.4723 0.1096 0.3673 0.2782 0.2782 0.2801 0.2486 0.2170 0.2008 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02294019 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -404002.54423343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84891682 PAW double counting = 61605.43976880 -59981.17452908 entropy T*S EENTRO = -0.02443984 eigenvalues EBANDS = -2334.76846627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59965197 eV energy without entropy = -409.57521213 energy(sigma->0) = -409.59150535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) :-0.2015050E+01 (-0.6780069E-01) number of electron 674.0000010 magnetization 21.4242789 augmentation part 200.0108019 magnetization 15.7745036 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.011214 electrons x Angstroem Tr[quadrupol] -14348.333802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.430466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59906E+00 rms(broyden)= 0.59905E+00 rms(prec ) = 0.64599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 7.0451 2.0871 1.6119 1.6119 0.9714 0.9714 0.6902 0.6902 0.6767 0.4065 0.4065 0.1096 0.2792 0.2792 0.3122 0.2601 0.2254 0.1995 0.2050 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08278901 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403984.68517676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04370546 PAW double counting = 61544.99299729 -59920.85869848 entropy T*S EENTRO = -0.02958438 eigenvalues EBANDS = -2351.76112521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61470223 eV energy without entropy = -411.58511785 energy(sigma->0) = -411.60484077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.8415125E+00 (-0.1622573E-01) number of electron 674.0000010 magnetization 21.4515956 augmentation part 200.0084172 magnetization 17.0086123 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.005987 electrons x Angstroem Tr[quadrupol] -14348.235841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.211960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59761E+00 rms(broyden)= 0.59760E+00 rms(prec ) = 0.63654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 6.9279 2.0989 1.5795 1.5795 0.9473 0.9473 0.7040 0.6692 0.6692 0.3460 0.4808 0.4808 0.1096 0.2784 0.2784 0.3149 0.2594 0.2317 0.2004 0.2082 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86428618 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403974.09988789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17915389 PAW double counting = 61524.43286928 -59900.54282783 entropy T*S EENTRO = -0.02339966 eigenvalues EBANDS = -2361.86679957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45621475 eV energy without entropy = -412.43281510 energy(sigma->0) = -412.44841487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.1355445E+00 (-0.7954911E-03) number of electron 674.0000010 magnetization 21.4341745 augmentation part 200.0118666 magnetization 16.9747363 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.006013 electrons x Angstroem Tr[quadrupol] -14348.228449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.212876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59577E+00 rms(broyden)= 0.59577E+00 rms(prec ) = 0.63478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 6.9370 2.1096 1.5797 1.5797 0.9491 0.9491 0.7192 0.6639 0.6639 0.3657 0.4766 0.4766 0.1096 0.2784 0.2784 0.3147 0.2595 0.2313 0.2004 0.2081 0.1747 0.0346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86520235 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403974.23331798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04200338 PAW double counting = 61524.60106383 -59900.71427125 entropy T*S EENTRO = -0.02368555 eigenvalues EBANDS = -2361.72914492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59175930 eV energy without entropy = -412.56807375 energy(sigma->0) = -412.58386412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10965 total energy-change (2. order) :-0.7800802E-02 (-0.2490262E-03) number of electron 674.0000010 magnetization 21.6151075 augmentation part 200.0083727 magnetization 17.1898298 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.007906 electrons x Angstroem Tr[quadrupol] -14348.225805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.279904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60040E+00 rms(broyden)= 0.60039E+00 rms(prec ) = 0.63804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 6.9247 2.0335 1.5773 1.5773 0.9341 0.9341 0.5397 0.5397 0.7478 0.6550 0.6550 0.5089 0.5089 0.1096 0.2783 0.2783 0.3151 0.2592 0.2306 0.2306 0.2167 0.2004 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93222914 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403974.20762889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03627536 PAW double counting = 61517.01281478 -59893.09092365 entropy T*S EENTRO = -0.02338204 eigenvalues EBANDS = -2361.85933565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59956010 eV energy without entropy = -412.57617806 energy(sigma->0) = -412.59176609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) : 0.7188972E-01 (-0.8911467E-03) number of electron 674.0000010 magnetization 21.4407811 augmentation part 200.0300571 magnetization 16.7918127 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.000016 electrons x Angstroem Tr[quadrupol] -14348.200620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57685E+00 rms(broyden)= 0.57685E+00 rms(prec ) = 0.61634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 7.0033 1.9680 1.5840 1.5840 0.7847 0.7847 0.9292 0.9292 0.7752 0.6460 0.6460 0.5135 0.5135 0.1096 0.3174 0.2785 0.2785 0.2484 0.2484 0.2600 0.2317 0.2004 0.2092 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65288856 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403973.54009052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11069420 PAW double counting = 61554.22235370 -59930.40420505 entropy T*S EENTRO = -0.02516915 eigenvalues EBANDS = -2362.14453297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.52767039 eV energy without entropy = -412.50250123 energy(sigma->0) = -412.51928067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14760 total energy-change (2. order) : 0.3023575E+00 (-0.4493456E-02) number of electron 674.0000010 magnetization 19.9673475 augmentation part 200.0865301 magnetization 15.1680320 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.014497 electrons x Angstroem Tr[quadrupol] -14348.079485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.513222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54595E+00 rms(broyden)= 0.54595E+00 rms(prec ) = 0.58438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 7.5096 1.9415 1.6137 1.6137 1.0945 1.0945 0.9508 0.9508 0.7965 0.6357 0.6357 0.4631 0.4631 0.4459 0.4459 0.1096 0.2783 0.2783 0.3153 0.2599 0.2355 0.2098 0.2005 0.1776 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13909913 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403967.67705200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38996445 PAW double counting = 61630.83309232 -60007.29259731 entropy T*S EENTRO = -0.02714303 eigenvalues EBANDS = -2367.19106733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.22531292 eV energy without entropy = -412.19816989 energy(sigma->0) = -412.21626525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16263 total energy-change (2. order) : 0.1321845E+01 (-0.1251045E-01) number of electron 674.0000010 magnetization 16.5880599 augmentation part 200.1836396 magnetization 12.1842240 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.022371 electrons x Angstroem Tr[quadrupol] -14347.753517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.791966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58069E+00 rms(broyden)= 0.58069E+00 rms(prec ) = 0.61086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 8.0360 1.9573 1.6636 1.6636 1.2511 1.2511 0.9657 0.9657 0.7895 0.6472 0.6472 0.5280 0.5280 0.4815 0.4815 0.1096 0.2782 0.2782 0.3165 0.2600 0.2310 0.2310 0.2153 0.2004 0.1901 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86034692 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403949.43583111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62577494 PAW double counting = 61724.91523130 -60101.71813888 entropy T*S EENTRO = -0.02350331 eigenvalues EBANDS = -2384.72773828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90346757 eV energy without entropy = -410.87996427 energy(sigma->0) = -410.89563314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16859 total energy-change (2. order) : 0.1848107E+01 (-0.2415153E-01) number of electron 674.0000010 magnetization 11.1497360 augmentation part 200.3157942 magnetization 7.8308132 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.031447 electrons x Angstroem Tr[quadrupol] -14346.968634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -0.644157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71797E+00 rms(broyden)= 0.71797E+00 rms(prec ) = 0.74939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0074 9.5626 2.0325 1.8714 1.8714 1.2125 1.2125 0.9475 0.9475 0.7565 0.7565 0.7813 0.6745 0.6745 0.5436 0.5436 0.1096 0.2781 0.2781 0.3156 0.2852 0.2852 0.2587 0.2357 0.2005 0.2106 0.1847 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00814088 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403915.61619861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35936691 PAW double counting = 61836.74866608 -60213.89435804 entropy T*S EENTRO = -0.01011787 eigenvalues EBANDS = -2418.25125089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.05536069 eV energy without entropy = -409.04524282 energy(sigma->0) = -409.05198807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16838 total energy-change (2. order) :-0.4721830E+00 (-0.2675894E-01) number of electron 674.0000010 magnetization 6.6495395 augmentation part 200.4228784 magnetization 4.6384150 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.058290 electrons x Angstroem Tr[quadrupol] -14346.305983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -0.498349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91085E+00 rms(broyden)= 0.91085E+00 rms(prec ) = 0.95156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 11.8662 2.1594 2.1594 2.1020 0.9823 0.9823 1.0417 1.0417 0.8711 0.8711 0.8637 0.6551 0.6551 0.5207 0.5207 0.3814 0.3814 0.1096 0.2782 0.2782 0.3137 0.2599 0.2358 0.2358 0.2116 0.2004 0.1859 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15387860 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403876.04700876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84555186 PAW double counting = 61923.06721343 -60300.30428979 entropy T*S EENTRO = 0.00917450 eigenvalues EBANDS = -2457.85245441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52754373 eV energy without entropy = -409.53671823 energy(sigma->0) = -409.53060190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16078 total energy-change (2. order) :-0.7751998E+00 (-0.1060544E-01) number of electron 674.0000010 magnetization 4.6888160 augmentation part 200.4766686 magnetization 3.5053610 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.062421 electrons x Angstroem Tr[quadrupol] -14345.577709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -0.161185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10180E+01 rms(broyden)= 0.10180E+01 rms(prec ) = 0.10618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 13.8926 2.2546 2.2546 2.1244 1.0070 1.0070 1.0837 1.0837 0.8843 0.8843 0.9280 0.6190 0.6190 0.5714 0.5714 0.5129 0.3762 0.1096 0.2782 0.2782 0.3120 0.2616 0.2483 0.2443 0.2119 0.2004 0.1983 0.1847 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49102811 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403848.72659378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03571041 PAW double counting = 61928.96103114 -60306.10003220 entropy T*S EENTRO = 0.00598427 eigenvalues EBANDS = -2485.57026234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30274355 eV energy without entropy = -410.30872782 energy(sigma->0) = -410.30473831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16138 total energy-change (2. order) :-0.4257474E+00 (-0.1061928E-01) number of electron 674.0000010 magnetization 3.9934720 augmentation part 200.4252465 magnetization 3.3096829 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.030157 electrons x Angstroem Tr[quadrupol] -14345.307838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -0.617741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86299E+00 rms(broyden)= 0.86298E+00 rms(prec ) = 0.89936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2180 16.1468 2.3292 2.3292 2.1085 1.0717 1.0717 1.0403 1.0403 0.9972 0.9972 0.9413 0.6423 0.6423 0.5997 0.5997 0.5628 0.4316 0.1096 0.2782 0.2782 0.3162 0.3162 0.2652 0.2518 0.2371 0.2109 0.2005 0.1851 0.1702 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03455927 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403842.18398232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55554679 PAW double counting = 61832.58848837 -60209.66995341 entropy T*S EENTRO = 0.00294900 eigenvalues EBANDS = -2491.65648954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72849099 eV energy without entropy = -410.73144000 energy(sigma->0) = -410.72947400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17055 total energy-change (2. order) :-0.7876344E+00 (-0.2054178E-01) number of electron 674.0000010 magnetization 2.6618573 augmentation part 200.3128326 magnetization 2.1640352 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.020569 electrons x Angstroem Tr[quadrupol] -14345.250275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.482711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54338E+00 rms(broyden)= 0.54338E+00 rms(prec ) = 0.56874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 19.4741 2.2770 2.2770 2.1369 1.1363 1.1363 1.1055 1.1055 1.1119 1.1119 0.6695 0.6695 0.7427 0.7427 0.6223 0.6223 0.5510 0.1096 0.2782 0.2782 0.3372 0.3372 0.3096 0.2614 0.2394 0.2394 0.2112 0.2004 0.1855 0.1689 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13502593 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403842.57777730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65969598 PAW double counting = 61687.60302761 -60064.95436879 entropy T*S EENTRO = 0.00231919 eigenvalues EBANDS = -2491.98443889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51612542 eV energy without entropy = -411.51844462 energy(sigma->0) = -411.51689849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16749 total energy-change (2. order) :-0.1585943E+01 (-0.1541552E-01) number of electron 674.0000010 magnetization 2.2422182 augmentation part 200.2452865 magnetization 2.0368164 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.074997 electrons x Angstroem Tr[quadrupol] -14345.009582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 1.759995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27995E+00 rms(broyden)= 0.27994E+00 rms(prec ) = 0.29475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 21.0682 2.2041 2.1889 2.1889 1.1511 1.1511 1.2217 1.2217 1.1902 1.1902 0.6885 0.6885 0.7375 0.7375 0.6055 0.6055 0.5871 0.4375 0.1096 0.2782 0.2782 0.3458 0.3206 0.2938 0.2596 0.2395 0.2395 0.2111 0.2004 0.1855 0.1686 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41215716 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403833.41935236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89260976 PAW double counting = 61559.10786476 -59936.89272179 entropy T*S EENTRO = 0.00205773 eigenvalues EBANDS = -2501.80507465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10206855 eV energy without entropy = -413.10412628 energy(sigma->0) = -413.10275446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15457 total energy-change (2. order) :-0.1721695E+01 (-0.6518143E-02) number of electron 674.0000010 magnetization 2.5912720 augmentation part 200.2068552 magnetization 2.4648743 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.109863 electrons x Angstroem Tr[quadrupol] -14344.869101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 1.922643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16198E+00 rms(broyden)= 0.16197E+00 rms(prec ) = 0.17173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 21.6949 2.2139 2.1477 2.1477 1.3807 1.3807 1.1389 1.1389 1.2442 1.2442 0.7157 0.7157 0.7318 0.7318 0.6791 0.5735 0.5735 0.5577 0.1096 0.2782 0.2782 0.3379 0.3379 0.3108 0.2548 0.2548 0.2004 0.2112 0.2340 0.2340 0.1855 0.1685 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57461660 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403827.91321983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08217337 PAW double counting = 61488.24855209 -59866.24912653 entropy T*S EENTRO = 0.00100057 eigenvalues EBANDS = -2507.16815067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82376356 eV energy without entropy = -414.82476413 energy(sigma->0) = -414.82409708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13489 total energy-change (2. order) :-0.9345707E+00 (-0.2003055E-02) number of electron 674.0000010 magnetization 2.9314407 augmentation part 200.1875440 magnetization 2.7183450 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.140715 electrons x Angstroem Tr[quadrupol] -14344.983892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction 6.661014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13372E+00 rms(broyden)= 0.13372E+00 rms(prec ) = 0.14489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 22.1421 2.1608 2.0744 2.0744 1.5914 1.5914 1.1300 1.1300 1.2789 1.2789 0.7942 0.7942 0.6929 0.6929 0.7236 0.5770 0.5770 0.5942 0.3945 0.1096 0.3479 0.2782 0.2782 0.3167 0.2954 0.2624 0.2387 0.2387 0.2111 0.2004 0.1854 0.1854 0.1685 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31276222 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403825.34699805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13366985 PAW double counting = 61474.00874734 -59852.12852835 entropy T*S EENTRO = 0.00042014 eigenvalues EBANDS = -2514.33879824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75833425 eV energy without entropy = -415.75875439 energy(sigma->0) = -415.75847430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12906 total energy-change (2. order) :-0.3519055E+00 (-0.1571892E-02) number of electron 674.0000010 magnetization 2.7739419 augmentation part 200.1699601 magnetization 2.4745549 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.163054 electrons x Angstroem Tr[quadrupol] -14344.987282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction 10.150916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12246E+00 rms(broyden)= 0.12246E+00 rms(prec ) = 0.13238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 22.6589 2.0684 2.0684 1.9156 1.9156 1.8739 1.1329 1.1329 1.2118 1.2118 0.8810 0.8810 0.6671 0.6671 0.6935 0.6935 0.6015 0.6015 0.5183 0.1096 0.2782 0.2782 0.3372 0.3372 0.3180 0.2727 0.2574 0.2394 0.2394 0.2111 0.2004 0.1855 0.1647 0.1686 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.80246549 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403821.32514362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76557712 PAW double counting = 61472.02827479 -59850.30970043 entropy T*S EENTRO = 0.00047379 eigenvalues EBANDS = -2521.67257770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11023972 eV energy without entropy = -416.11071351 energy(sigma->0) = -416.11039765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12247 total energy-change (2. order) :-0.1382959E+00 (-0.1125550E-02) number of electron 674.0000010 magnetization 2.0011778 augmentation part 200.1719527 magnetization 1.7014020 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.169283 electrons x Angstroem Tr[quadrupol] -14344.660783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000838 eV added-field ion interaction 11.043790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10803E+00 rms(broyden)= 0.10802E+00 rms(prec ) = 0.11278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 23.2418 2.3713 2.3713 1.9349 1.9349 1.1380 1.1380 1.3666 1.2269 1.2269 0.9827 0.9827 0.7574 0.7574 0.6760 0.6760 0.5909 0.5909 0.5552 0.4155 0.1096 0.2782 0.2782 0.3453 0.3190 0.3098 0.2569 0.2569 0.2380 0.2380 0.2111 0.2004 0.1855 0.1687 0.1661 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.69527864 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403810.82848595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58140814 PAW double counting = 61490.07676498 -59868.55329384 entropy T*S EENTRO = -0.00006462 eigenvalues EBANDS = -2532.82053384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24853566 eV energy without entropy = -416.24847104 energy(sigma->0) = -416.24851412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11722 total energy-change (2. order) :-0.1518063E+00 (-0.1036880E-02) number of electron 674.0000010 magnetization 1.2990591 augmentation part 200.1957431 magnetization 1.1164148 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.171310 electrons x Angstroem Tr[quadrupol] -14344.184995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000859 eV added-field ion interaction 10.664879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65618E-01 rms(broyden)= 0.65617E-01 rms(prec ) = 0.67859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 23.6803 2.6311 2.6311 1.8674 1.8674 1.1396 1.1396 1.2789 1.2789 1.1929 1.1929 1.0131 0.7764 0.7764 0.6863 0.6863 0.6813 0.5660 0.5660 0.5497 0.1096 0.2782 0.2782 0.3458 0.3458 0.3220 0.2997 0.2614 0.2461 0.2387 0.2387 0.2111 0.2004 0.1855 0.1687 0.1662 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.31634745 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403795.48572579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35920403 PAW double counting = 61509.07007244 -59887.65464075 entropy T*S EENTRO = -0.00126522 eigenvalues EBANDS = -2547.60472499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40034198 eV energy without entropy = -416.39907676 energy(sigma->0) = -416.39992024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.1571807E+00 (-0.1150644E-02) number of electron 674.0000010 magnetization 0.8951496 augmentation part 200.2198210 magnetization 0.8190516 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.173369 electrons x Angstroem Tr[quadrupol] -14343.774608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000879 eV added-field ion interaction 10.275822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55530E-01 rms(broyden)= 0.55528E-01 rms(prec ) = 0.60027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 23.7569 2.8480 2.8480 1.7615 1.7615 1.3096 1.3096 1.3407 1.3407 1.1392 1.1392 0.8230 0.8230 0.8276 0.8276 0.6803 0.6803 0.5898 0.5898 0.5615 0.4603 0.1096 0.3457 0.3457 0.2782 0.2782 0.3128 0.2981 0.2609 0.2004 0.2111 0.2445 0.2381 0.2381 0.1855 0.1687 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.92726956 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403782.01266147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16356585 PAW double counting = 61522.11354184 -59900.65537593 entropy T*S EENTRO = -0.00115027 eigenvalues EBANDS = -2560.69310306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55752264 eV energy without entropy = -416.55637237 energy(sigma->0) = -416.55713922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) :-0.6696134E-01 (-0.8015434E-03) number of electron 674.0000010 magnetization 0.3666241 augmentation part 200.2165436 magnetization 0.3456702 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.172636 electrons x Angstroem Tr[quadrupol] -14343.400375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000872 eV added-field ion interaction 9.717295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55903E-01 rms(broyden)= 0.55902E-01 rms(prec ) = 0.59645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 23.9332 3.5265 2.5759 1.7463 1.7463 1.4815 1.4815 1.3268 1.3268 1.1386 1.1386 0.9184 0.9184 0.8076 0.8076 0.6808 0.6808 0.6018 0.6018 0.5623 0.5623 0.1096 0.3621 0.3621 0.2782 0.2782 0.3160 0.3160 0.2920 0.2608 0.2004 0.2111 0.2427 0.2388 0.2388 0.1855 0.1687 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.36874975 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403771.99613224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10262304 PAW double counting = 61519.09481059 -59897.51161342 entropy T*S EENTRO = -0.00104284 eigenvalues EBANDS = -2570.28226970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62448398 eV energy without entropy = -416.62344114 energy(sigma->0) = -416.62413636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12340 total energy-change (2. order) :-0.6721146E-01 (-0.1389800E-02) number of electron 674.0000010 magnetization -0.2129417 augmentation part 200.2040547 magnetization -0.1561207 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.170308 electrons x Angstroem Tr[quadrupol] -14342.921086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000849 eV added-field ion interaction 8.569981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45177E-01 rms(broyden)= 0.45176E-01 rms(prec ) = 0.47041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 24.4125 4.4758 2.0625 2.0625 1.8411 1.6426 1.6426 1.1387 1.1387 1.2915 1.2915 1.0649 1.0649 0.7894 0.7894 0.6862 0.6862 0.7462 0.6014 0.5782 0.5782 0.4660 0.1096 0.3473 0.3473 0.2782 0.2782 0.3151 0.3026 0.2720 0.2004 0.2608 0.2111 0.2411 0.2391 0.2391 0.1855 0.1687 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.22145955 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403759.69531777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04296116 PAW double counting = 61504.81653653 -59883.07221353 entropy T*S EENTRO = -0.00099715 eigenvalues EBANDS = -2581.60451507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69169543 eV energy without entropy = -416.69069829 energy(sigma->0) = -416.69136305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12520 total energy-change (2. order) :-0.2865261E-01 (-0.1520177E-02) number of electron 674.0000010 magnetization -0.1885186 augmentation part 200.1921363 magnetization -0.0387784 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.169345 electrons x Angstroem Tr[quadrupol] -14342.504307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000839 eV added-field ion interaction 8.016244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53693E-01 rms(broyden)= 0.53692E-01 rms(prec ) = 0.55693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 24.4211 5.0749 2.2204 2.2204 1.6620 1.6620 1.6633 1.3047 1.3047 1.1391 1.1391 1.1560 1.1560 0.7995 0.7995 0.8043 0.6854 0.6854 0.5912 0.5912 0.5636 0.4829 0.4829 0.1096 0.3450 0.3450 0.2782 0.2782 0.3167 0.2995 0.2004 0.2111 0.2669 0.2599 0.2416 0.2387 0.2387 0.1855 0.1687 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66773242 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403747.78022578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00801790 PAW double counting = 61477.03198635 -59855.14620056 entropy T*S EENTRO = -0.00034149 eigenvalues EBANDS = -2593.10170772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72034804 eV energy without entropy = -416.72000655 energy(sigma->0) = -416.72023421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.3993203E-01 (-0.4140777E-03) number of electron 674.0000010 magnetization 0.1117887 augmentation part 200.1872822 magnetization 0.2377477 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.159437 electrons x Angstroem Tr[quadrupol] -14342.311934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000744 eV added-field ion interaction 6.595840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57134E-01 rms(broyden)= 0.57134E-01 rms(prec ) = 0.59311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 24.1695 6.0188 2.5550 1.9343 1.9343 1.1391 1.1391 1.4900 1.4900 1.3325 1.3325 1.2909 1.2909 0.8598 0.8598 0.8044 0.6820 0.6820 0.6653 0.6653 0.5722 0.5722 0.5132 0.1096 0.2782 0.2782 0.3619 0.3433 0.3433 0.3120 0.2990 0.2644 0.2605 0.2004 0.2111 0.2393 0.2393 0.2404 0.1855 0.1687 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.24742301 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403743.92306499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96953891 PAW double counting = 61469.61779823 -59847.70205306 entropy T*S EENTRO = -0.00042719 eigenvalues EBANDS = -2595.56988582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76028007 eV energy without entropy = -416.75985287 energy(sigma->0) = -416.76013767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10929 total energy-change (2. order) :-0.1020807E+00 (-0.2071753E-03) number of electron 674.0000010 magnetization 0.2207122 augmentation part 200.1829210 magnetization 0.2667168 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.148367 electrons x Angstroem Tr[quadrupol] -14342.224149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000644 eV added-field ion interaction 5.695176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59025E-01 rms(broyden)= 0.59025E-01 rms(prec ) = 0.61193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 24.0927 7.0918 2.5266 2.1585 2.1585 1.1390 1.1390 1.4142 1.4142 1.3340 1.3340 1.2657 1.2657 0.8689 0.8689 0.8550 0.8550 0.6829 0.6829 0.7065 0.5718 0.5718 0.5403 0.4410 0.1096 0.2782 0.2782 0.3509 0.3509 0.3111 0.3111 0.2975 0.2004 0.2111 0.2639 0.2596 0.2389 0.2389 0.2410 0.1855 0.1687 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34685929 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403742.89058218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87277369 PAW double counting = 61471.52723276 -59849.63697155 entropy T*S EENTRO = -0.00076826 eigenvalues EBANDS = -2595.68129539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86236079 eV energy without entropy = -416.86159253 energy(sigma->0) = -416.86210471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) :-0.1190045E+00 (-0.1145021E-03) number of electron 674.0000010 magnetization 0.0844993 augmentation part 200.1848991 magnetization 0.0924759 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.139528 electrons x Angstroem Tr[quadrupol] -14342.138972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction 4.939602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54887E-01 rms(broyden)= 0.54887E-01 rms(prec ) = 0.56396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 24.2569 8.2318 2.4573 2.4573 2.1726 1.1391 1.1391 1.3450 1.3450 1.3935 1.3935 1.3002 1.3002 1.2652 0.9544 0.8346 0.8346 0.6832 0.6832 0.6527 0.6204 0.5771 0.5771 0.4927 0.1096 0.3830 0.2782 0.2782 0.3444 0.3444 0.3165 0.3021 0.2842 0.2004 0.2111 0.2603 0.2603 0.2392 0.2392 0.2405 0.1855 0.1687 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.59135974 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.15530135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74556188 PAW double counting = 61476.57290588 -59854.72274127 entropy T*S EENTRO = -0.00096920 eigenvalues EBANDS = -2596.61257179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98136527 eV energy without entropy = -416.98039607 energy(sigma->0) = -416.98104220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.7954694E-01 (-0.1531926E-03) number of electron 674.0000010 magnetization -0.0677595 augmentation part 200.1975725 magnetization -0.0514710 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.130097 electrons x Angstroem Tr[quadrupol] -14342.061317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction 4.605725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29821E-01 rms(broyden)= 0.29821E-01 rms(prec ) = 0.30494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 24.5993 8.4317 2.2614 2.2614 2.2495 1.5472 1.5472 1.0431 1.0431 1.3796 1.3796 0.8785 0.8785 0.6976 0.6976 0.6326 0.6326 0.6391 0.5655 0.4490 0.4490 0.3580 0.3346 0.3346 0.1642 0.1663 0.1684 0.1861 0.1977 0.3172 0.2127 0.2187 0.3004 0.2669 0.2669 0.2403 0.2403 0.2592 0.2659 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.25755731 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403738.20339007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64182790 PAW double counting = 61489.44748353 -59867.64661903 entropy T*S EENTRO = -0.00093006 eigenvalues EBANDS = -2599.15723264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06091221 eV energy without entropy = -417.05998215 energy(sigma->0) = -417.06060219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11093 total energy-change (2. order) :-0.2143356E-01 (-0.1134924E-03) number of electron 674.0000010 magnetization 0.0174098 augmentation part 200.2082208 magnetization 0.0514630 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.119326 electrons x Angstroem Tr[quadrupol] -14342.038172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 4.224409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12221E-01 rms(broyden)= 0.12219E-01 rms(prec ) = 0.12742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 24.3540 10.1084 2.4570 2.1854 2.1854 1.5494 1.5494 1.4294 1.4294 1.0508 1.0508 0.8824 0.8824 0.7861 0.7861 0.6194 0.6194 0.6306 0.6306 0.4666 0.4317 0.4317 0.3567 0.3567 0.1641 0.1664 0.1683 0.3165 0.3165 0.3014 0.1861 0.1980 0.2090 0.2090 0.2779 0.2626 0.2626 0.2616 0.2398 0.2398 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87631980 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403737.06179027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60324991 PAW double counting = 61498.95650329 -59877.18440427 entropy T*S EENTRO = -0.00090343 eigenvalues EBANDS = -2599.87171164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08234577 eV energy without entropy = -417.08144234 energy(sigma->0) = -417.08204463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10482 total energy-change (2. order) :-0.1236731E-01 (-0.3694986E-04) number of electron 674.0000010 magnetization 0.0269506 augmentation part 200.2068294 magnetization 0.0341417 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.111545 electrons x Angstroem Tr[quadrupol] -14342.039717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction 3.948933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63316E-02 rms(broyden)= 0.63310E-02 rms(prec ) = 0.72277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 24.3466 10.9553 2.5445 2.1854 2.1854 1.5520 1.5520 1.0486 1.0486 1.3621 1.3621 1.1679 0.8814 0.8814 0.7001 0.7001 0.6111 0.6111 0.6561 0.5732 0.4486 0.4486 0.3816 0.3569 0.3569 0.1641 0.1665 0.1685 0.3191 0.3079 0.3016 0.1861 0.1956 0.2100 0.2100 0.2770 0.2640 0.2640 0.2610 0.2387 0.2387 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60089600 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403737.65887752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59770496 PAW double counting = 61503.90433222 -59882.13498229 entropy T*S EENTRO = -0.00097261 eigenvalues EBANDS = -2599.00320468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09471308 eV energy without entropy = -417.09374048 energy(sigma->0) = -417.09438888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10075 total energy-change (2. order) :-0.3492543E-02 (-0.1370185E-04) number of electron 674.0000010 magnetization 0.0014535 augmentation part 200.2068821 magnetization 0.0035530 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.107432 electrons x Angstroem Tr[quadrupol] -14342.033187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction 3.482788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46573E-02 rms(broyden)= 0.46570E-02 rms(prec ) = 0.51542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 24.3935 11.3408 2.5898 2.2824 2.2824 1.5393 1.5393 1.0510 1.0510 1.3957 1.3957 1.4130 0.8750 0.8750 0.7288 0.7288 0.6412 0.6412 0.6026 0.6026 0.5349 0.4308 0.4308 0.3501 0.3501 0.3576 0.1642 0.1667 0.1684 0.1877 0.1877 0.3176 0.3032 0.2064 0.2104 0.2900 0.2795 0.2384 0.2384 0.2431 0.2546 0.2546 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13477795 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403738.11939071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59772032 PAW double counting = 61505.15539008 -59883.38753536 entropy T*S EENTRO = -0.00094978 eigenvalues EBANDS = -2598.07860897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09820562 eV energy without entropy = -417.09725584 energy(sigma->0) = -417.09788903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10068 total energy-change (2. order) :-0.2512115E-02 (-0.1199592E-04) number of electron 674.0000010 magnetization -0.0149869 augmentation part 200.2085575 magnetization -0.0110013 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.103148 electrons x Angstroem Tr[quadrupol] -14342.044662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 3.343895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36114E-02 rms(broyden)= 0.36110E-02 rms(prec ) = 0.38443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 24.4066 11.5849 2.7595 2.1891 2.1891 1.7051 1.5023 1.5023 1.4759 1.4759 1.0639 1.0639 0.9028 0.9028 0.7859 0.7859 0.6626 0.6626 0.6122 0.6122 0.6279 0.4456 0.4456 0.3847 0.3541 0.3541 0.1642 0.1668 0.1684 0.1871 0.1871 0.3164 0.3200 0.2060 0.2107 0.2967 0.2877 0.2378 0.2378 0.2428 0.2545 0.2545 0.2712 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99591077 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403738.58255524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59622286 PAW double counting = 61507.34060992 -59885.57926716 entropy T*S EENTRO = -0.00093777 eigenvalues EBANDS = -2597.47109196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10071774 eV energy without entropy = -417.09977997 energy(sigma->0) = -417.10040515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8542 total energy-change (2. order) :-0.1087395E-02 (-0.5093594E-05) number of electron 674.0000010 magnetization -0.0043913 augmentation part 200.2092468 magnetization 0.0010466 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.098731 electrons x Angstroem Tr[quadrupol] -14342.046631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction 2.906149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51421E-02 rms(broyden)= 0.51419E-02 rms(prec ) = 0.55333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 18.5464 11.3907 2.7471 2.0107 2.0107 1.8875 1.5558 1.5558 1.4109 1.1046 1.1046 0.6875 0.6875 0.7233 0.7233 0.7084 0.5480 0.5480 0.4983 0.3867 0.3867 0.4162 0.3664 0.3544 0.1495 0.1696 0.1642 0.1656 0.1858 0.3242 0.3123 0.3002 0.2103 0.2774 0.2695 0.2609 0.2373 0.2373 0.2468 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.55819112 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403739.28475260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59714181 PAW double counting = 61507.78955518 -59886.03444332 entropy T*S EENTRO = -0.00094331 eigenvalues EBANDS = -2596.32694484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10180513 eV energy without entropy = -417.10086182 energy(sigma->0) = -417.10149070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7124 total energy-change (2. order) :-0.2433259E-03 (-0.2176036E-05) number of electron 674.0000010 magnetization -0.0042309 augmentation part 200.2078786 magnetization -0.0006808 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.097213 electrons x Angstroem Tr[quadrupol] -14342.059624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 2.861455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25248E-02 rms(broyden)= 0.25245E-02 rms(prec ) = 0.30544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 18.5555 11.7767 2.8631 2.1665 1.8955 1.8955 1.9339 1.5697 1.5697 1.1095 1.1095 0.6867 0.6867 0.8238 0.7183 0.7183 0.6116 0.5237 0.5237 0.4040 0.4040 0.3870 0.3870 0.1476 0.3694 0.1694 0.1656 0.1642 0.1855 0.3352 0.3138 0.3138 0.3002 0.2104 0.2738 0.2698 0.2586 0.2342 0.2376 0.2474 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51350569 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403739.92388774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60143884 PAW double counting = 61505.79592767 -59884.03771301 entropy T*S EENTRO = -0.00094314 eigenvalues EBANDS = -2595.65076760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10204846 eV energy without entropy = -417.10110532 energy(sigma->0) = -417.10173408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7125 total energy-change (2. order) :-0.1015701E-02 (-0.1623278E-05) number of electron 674.0000010 magnetization -0.0082554 augmentation part 200.2076286 magnetization -0.0055865 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.094759 electrons x Angstroem Tr[quadrupol] -14342.056213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 2.506488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17823E-02 rms(broyden)= 0.17820E-02 rms(prec ) = 0.19916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 18.5484 11.8479 3.0126 2.4290 1.9822 1.9822 1.9272 1.5710 1.5710 1.1129 1.1129 0.6808 0.6808 0.8635 0.7530 0.7530 0.6140 0.6140 0.5068 0.5068 0.3937 0.3937 0.4115 0.1481 0.1656 0.1641 0.1693 0.1854 0.3643 0.3643 0.2104 0.2306 0.2377 0.2438 0.2479 0.2583 0.2711 0.2711 0.3221 0.3080 0.3080 0.2996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15855258 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403740.47699278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60275386 PAW double counting = 61505.25492345 -59883.49991512 entropy T*S EENTRO = -0.00094698 eigenvalues EBANDS = -2594.74183001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10306416 eV energy without entropy = -417.10211718 energy(sigma->0) = -417.10274850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6521 total energy-change (2. order) :-0.4092684E-03 (-0.6536415E-06) number of electron 674.0000010 magnetization -0.0113394 augmentation part 200.2075365 magnetization -0.0081019 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.093562 electrons x Angstroem Tr[quadrupol] -14342.033773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 1.916522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16556E-02 rms(broyden)= 0.16552E-02 rms(prec ) = 0.17853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 18.5953 11.8692 3.1962 2.5387 2.0060 2.0060 1.9310 1.5714 1.5714 1.1195 1.1195 1.0834 0.6781 0.6781 0.7266 0.7266 0.7074 0.6103 0.5156 0.5156 0.4045 0.4045 0.4073 0.3681 0.3681 0.1481 0.3475 0.1694 0.1656 0.1641 0.1852 0.2104 0.3153 0.3096 0.3027 0.2838 0.2704 0.2704 0.2303 0.2572 0.2377 0.2438 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56859333 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403740.78501891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60345402 PAW double counting = 61504.87685902 -59883.12294647 entropy T*S EENTRO = -0.00095118 eigenvalues EBANDS = -2593.84385408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10347343 eV energy without entropy = -417.10252224 energy(sigma->0) = -417.10315637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5684 total energy-change (2. order) :-0.2414477E-03 (-0.3513711E-06) number of electron 674.0000010 magnetization -0.0090782 augmentation part 200.2074089 magnetization -0.0052169 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.092845 electrons x Angstroem Tr[quadrupol] -14342.010403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 1.347805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13798E-02 rms(broyden)= 0.13794E-02 rms(prec ) = 0.14559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 18.7228 11.9041 3.3540 2.6542 2.0038 2.0038 1.8999 1.5810 1.5810 1.4201 1.0935 1.0935 0.6805 0.6805 0.7742 0.7742 0.6781 0.5874 0.5874 0.5045 0.5045 0.3919 0.3919 0.3993 0.1480 0.3664 0.3664 0.1694 0.1656 0.1641 0.1854 0.2103 0.3214 0.3214 0.3135 0.2992 0.2303 0.2751 0.2704 0.2378 0.2606 0.2435 0.2477 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99988027 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.05085639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60414532 PAW double counting = 61504.50888151 -59882.75484011 entropy T*S EENTRO = -0.00095779 eigenvalues EBANDS = -2593.01035852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10371488 eV energy without entropy = -417.10275708 energy(sigma->0) = -417.10339561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5095 total energy-change (2. order) :-0.1855187E-03 (-0.2040091E-06) number of electron 674.0000010 magnetization -0.0022644 augmentation part 200.2072203 magnetization 0.0009855 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.091178 electrons x Angstroem Tr[quadrupol] -14342.193235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 4.860150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15308E-02 rms(broyden)= 0.15304E-02 rms(prec ) = 0.19584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 12.3693 11.5201 3.2117 2.6806 1.6058 1.6058 1.7969 1.7969 1.4293 1.1328 0.7517 0.7517 0.8757 0.7591 0.7591 0.6388 0.6388 0.5326 0.5326 0.1070 0.4208 0.4208 0.3663 0.3636 0.3636 0.3346 0.3346 0.1865 0.1641 0.1659 0.1683 0.3112 0.2978 0.2754 0.2635 0.2362 0.2400 0.2400 0.2527 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51223437 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.27036408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60484997 PAW double counting = 61504.29390398 -59882.53943046 entropy T*S EENTRO = -0.00096148 eigenvalues EBANDS = -2596.30452354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10390039 eV energy without entropy = -417.10293891 energy(sigma->0) = -417.10357990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4925 total energy-change (2. order) :-0.1622122E-03 (-0.1871447E-06) number of electron 674.0000010 magnetization -0.0039491 augmentation part 200.2069019 magnetization -0.0022629 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.090102 electrons x Angstroem Tr[quadrupol] -14342.265045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 6.146958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96846E-03 rms(broyden)= 0.96784E-03 rms(prec ) = 0.13300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 12.3435 11.5278 3.3910 2.6399 2.0899 2.0899 1.6075 1.6075 1.2267 1.2267 0.7286 0.7286 0.8655 0.7502 0.7502 0.7463 0.6211 0.6211 0.5085 0.4608 0.1080 0.4327 0.3726 0.3726 0.3648 0.3538 0.3157 0.3157 0.1878 0.1642 0.1682 0.1660 0.3149 0.2981 0.2752 0.2634 0.2367 0.2395 0.2395 0.2528 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.79904761 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.49384877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60584041 PAW double counting = 61504.00945426 -59882.25477861 entropy T*S EENTRO = -0.00096053 eigenvalues EBANDS = -2597.36920782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10406261 eV energy without entropy = -417.10310208 energy(sigma->0) = -417.10374243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3845 total energy-change (2. order) :-0.1732606E-03 (-0.9473527E-07) number of electron 674.0000010 magnetization -0.0015232 augmentation part 200.2069629 magnetization 0.0003227 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.089787 electrons x Angstroem Tr[quadrupol] -14342.293269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 6.661287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55118E-03 rms(broyden)= 0.55008E-03 rms(prec ) = 0.59951E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 12.2310 11.7040 3.5380 2.5365 2.5365 2.1641 1.6393 1.6393 1.2517 1.2517 0.6955 0.6955 0.9601 0.8778 0.7349 0.7349 0.6211 0.6211 0.5868 0.5161 0.0719 0.4371 0.4264 0.3785 0.3785 0.3645 0.3412 0.3412 0.1872 0.1643 0.1685 0.1660 0.3109 0.2978 0.2247 0.2731 0.2692 0.2352 0.2404 0.2528 0.2449 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31337807 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.57171045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60581026 PAW double counting = 61503.96711358 -59882.21239193 entropy T*S EENTRO = -0.00096082 eigenvalues EBANDS = -2597.80586542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10423587 eV energy without entropy = -417.10327505 energy(sigma->0) = -417.10391559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5785 total energy-change (2. order) :-0.1766750E-03 (-0.2465198E-06) number of electron 674.0000010 magnetization 0.0005062 augmentation part 200.2069624 magnetization 0.0015654 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.090026 electrons x Angstroem Tr[quadrupol] -14342.281438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 6.410371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13041E-02 rms(broyden)= 0.13036E-02 rms(prec ) = 0.18645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 12.0933 12.0933 3.5392 2.5124 2.5124 2.1641 1.6263 1.6263 1.2642 1.2642 0.6876 0.6876 1.0103 0.8755 0.7911 0.7911 0.6422 0.6180 0.6180 0.0175 0.5064 0.5064 0.4154 0.3797 0.3797 0.3757 0.3757 0.3424 0.1643 0.1686 0.1662 0.1859 0.2074 0.3108 0.3076 0.2988 0.2728 0.2609 0.2354 0.2390 0.2512 0.2481 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06246098 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.72403791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60620096 PAW double counting = 61503.83326745 -59882.07828526 entropy T*S EENTRO = -0.00095717 eigenvalues EBANDS = -2597.40345242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10441254 eV energy without entropy = -417.10345537 energy(sigma->0) = -417.10409349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.3144358E-04 (-0.2487483E-07) number of electron 674.0000010 magnetization -0.0009249 augmentation part 200.2069449 magnetization -0.0003285 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.090145 electrons x Angstroem Tr[quadrupol] -14342.253242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 5.880926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11001E-02 rms(broyden)= 0.10995E-02 rms(prec ) = 0.15898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 12.7716 11.7512 3.5512 2.5729 2.5729 2.1352 1.6705 1.6705 1.3146 1.3146 1.0369 0.6698 0.6698 0.8607 0.8607 0.8693 0.6318 0.6318 0.6337 0.5527 0.5527 0.0403 0.4825 0.3933 0.3778 0.3547 0.3547 0.3499 0.3269 0.3269 0.1686 0.1643 0.1659 0.1864 0.1924 0.3129 0.2997 0.2740 0.2636 0.2357 0.2392 0.2491 0.2491 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53301555 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.74004308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60629020 PAW double counting = 61503.88600204 -59882.13096324 entropy T*S EENTRO = -0.00095665 eigenvalues EBANDS = -2596.85817963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10444399 eV energy without entropy = -417.10348733 energy(sigma->0) = -417.10412510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.2665535E-04 (-0.1220369E-07) number of electron 674.0000010 magnetization 0.0024769 augmentation part 200.2069290 magnetization 0.0033912 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.090128 electrons x Angstroem Tr[quadrupol] -14342.238041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 5.610928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65683E-03 rms(broyden)= 0.65593E-03 rms(prec ) = 0.92081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 11.0987 3.5340 3.5340 3.0493 2.3445 1.5444 1.5444 1.8932 1.3301 1.0084 0.9149 0.9149 0.8494 0.6856 0.6856 0.7956 0.0312 0.6055 0.5696 0.5696 0.3577 0.3577 0.3657 0.3657 0.3966 0.3770 0.1643 0.1678 0.1666 0.1891 0.3524 0.3323 0.3071 0.2972 0.2745 0.2392 0.2620 0.2479 0.2479 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.26301779 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.75291631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60628200 PAW double counting = 61503.82985934 -59882.07467543 entropy T*S EENTRO = -0.00095883 eigenvalues EBANDS = -2596.57547003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10447064 eV energy without entropy = -417.10351181 energy(sigma->0) = -417.10415103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) :-0.7334667E-04 (-0.7309181E-07) number of electron 674.0000010 magnetization 0.0008516 augmentation part 200.2068436 magnetization 0.0008884 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.090039 electrons x Angstroem Tr[quadrupol] -14342.235348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 5.605374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23822E-03 rms(broyden)= 0.23567E-03 rms(prec ) = 0.25582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 11.3025 3.7838 3.7838 3.0809 2.3677 1.9787 1.5430 1.5430 1.3600 1.0643 1.0643 0.9130 0.9130 0.8419 0.6608 0.6608 0.6450 0.5676 0.5676 0.0279 0.4052 0.4052 0.3295 0.3295 0.3950 0.3831 0.3525 0.3364 0.1643 0.1677 0.1666 0.1881 0.3076 0.2973 0.2756 0.2719 0.2552 0.2458 0.2458 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25746444 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.77040211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60636499 PAW double counting = 61503.88753470 -59882.13238115 entropy T*S EENTRO = -0.00096012 eigenvalues EBANDS = -2596.55255558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10454399 eV energy without entropy = -417.10358387 energy(sigma->0) = -417.10422395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.8671849E-04 (-0.3274692E-07) number of electron 674.0000010 magnetization 0.0000860 augmentation part 200.2068727 magnetization 0.0003272 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.090111 electrons x Angstroem Tr[quadrupol] -14342.220586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 5.341014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30898E-03 rms(broyden)= 0.30707E-03 rms(prec ) = 0.41242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 11.4386 3.9448 3.9448 3.1434 2.2689 2.2689 1.5412 1.5412 1.5801 1.0791 1.0791 0.9070 0.9070 0.8883 0.7471 0.6481 0.6481 0.6240 0.6240 0.0280 0.3521 0.3521 0.4794 0.3640 0.3640 0.4004 0.3830 0.1642 0.1679 0.1666 0.1881 0.1985 0.3471 0.3471 0.3083 0.2972 0.2743 0.2385 0.2474 0.2479 0.2549 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99310407 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.80227138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60635448 PAW double counting = 61503.90329233 -59882.14817767 entropy T*S EENTRO = -0.00095835 eigenvalues EBANDS = -2596.25636503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10463071 eV energy without entropy = -417.10367236 energy(sigma->0) = -417.10431126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.6635513E-04 (-0.3854946E-07) number of electron 674.0000010 magnetization 0.0000859 augmentation part 200.2068624 magnetization 0.0004169 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.090234 electrons x Angstroem Tr[quadrupol] -14342.204508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 5.079068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16570E-03 rms(broyden)= 0.16211E-03 rms(prec ) = 0.18563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 11.4412 4.0479 4.0479 3.1945 2.2891 2.2891 1.5710 1.5710 1.7536 1.1622 0.9792 0.9792 0.9223 0.9223 0.7960 0.6253 0.6253 0.6273 0.6273 0.0300 0.5529 0.3996 0.3996 0.3993 0.3712 0.3712 0.3736 0.1642 0.1680 0.1666 0.1846 0.1922 0.3532 0.3150 0.3150 0.3097 0.2966 0.2751 0.2405 0.2598 0.2598 0.2473 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.73115680 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.80510417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60630882 PAW double counting = 61503.88330596 -59882.12809935 entropy T*S EENTRO = -0.00095796 eigenvalues EBANDS = -2595.99169800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10469706 eV energy without entropy = -417.10373910 energy(sigma->0) = -417.10437774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2586 total energy-change (2. order) :-0.3110556E-04 (-0.1572529E-07) number of electron 674.0000010 magnetization -0.0008682 augmentation part 200.2068701 magnetization -0.0005905 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.090371 electrons x Angstroem Tr[quadrupol] -14342.189141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction 4.817139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13802E-03 rms(broyden)= 0.13369E-03 rms(prec ) = 0.14615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 11.4246 4.3263 4.3263 3.2460 2.3698 2.3698 1.8354 1.6280 1.6280 1.2403 1.1276 1.1276 0.9603 0.8615 0.7560 0.7560 0.6329 0.6329 0.6459 0.6459 0.0273 0.3852 0.3852 0.4753 0.4008 0.3479 0.3479 0.3833 0.1642 0.1681 0.1666 0.1828 0.1890 0.3532 0.3532 0.3134 0.3017 0.2983 0.2383 0.2727 0.2649 0.2471 0.2485 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.46922752 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.79729798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60623373 PAW double counting = 61503.90718912 -59882.15201510 entropy T*S EENTRO = -0.00095904 eigenvalues EBANDS = -2595.73749725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10472817 eV energy without entropy = -417.10376912 energy(sigma->0) = -417.10440849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3000 total energy-change (2. order) :-0.3962310E-04 (-0.3191820E-07) number of electron 674.0000010 magnetization 0.0007956 augmentation part 200.2069094 magnetization 0.0011821 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.090541 electrons x Angstroem Tr[quadrupol] -14342.173732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 4.556042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18422E-03 rms(broyden)= 0.18100E-03 rms(prec ) = 0.18572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 11.2436 6.1374 4.1153 3.1797 2.2332 1.9016 1.7754 1.4137 1.1899 1.0365 0.9754 0.7716 0.7605 0.7605 0.6891 0.6891 0.0197 0.6333 0.5729 0.4827 0.4827 0.4698 0.1641 0.1660 0.1895 0.1922 0.3820 0.3661 0.3725 0.3379 0.2213 0.3212 0.3053 0.2921 0.2726 0.2596 0.2596 0.2502 0.2448 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.20812926 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.78787791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60609142 PAW double counting = 61503.95134977 -59882.19628417 entropy T*S EENTRO = -0.00095852 eigenvalues EBANDS = -2595.48560848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10476779 eV energy without entropy = -417.10380927 energy(sigma->0) = -417.10444828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2798 total energy-change (2. order) :-0.2295450E-04 (-0.2224317E-07) number of electron 674.0000010 magnetization 0.0001092 augmentation part 200.2068677 magnetization 0.0000661 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.090666 electrons x Angstroem Tr[quadrupol] -14342.159259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 4.291842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11771E-03 rms(broyden)= 0.11261E-03 rms(prec ) = 0.15654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 11.2940 6.1893 4.9964 3.2437 2.3656 1.9331 1.9331 1.4302 1.2921 1.0266 0.9796 0.7562 0.7562 0.7499 0.7181 0.7181 0.0192 0.6326 0.5875 0.4930 0.4930 0.4528 0.4528 0.3827 0.3752 0.1641 0.1660 0.1893 0.1893 0.2192 0.3405 0.3213 0.3213 0.3049 0.2922 0.2715 0.2715 0.2453 0.2453 0.2533 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.94392912 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.81485023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60621070 PAW double counting = 61503.89624893 -59882.14110436 entropy T*S EENTRO = -0.00096009 eigenvalues EBANDS = -2595.19465566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10479074 eV energy without entropy = -417.10383065 energy(sigma->0) = -417.10447071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2686 total energy-change (2. order) :-0.1647210E-04 (-0.1806081E-07) number of electron 674.0000010 magnetization -0.0000947 augmentation part 200.2068699 magnetization -0.0000359 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.090902 electrons x Angstroem Tr[quadrupol] -14342.034412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 1.862029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14665E-03 rms(broyden)= 0.14258E-03 rms(prec ) = 0.20875E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 11.3144 6.8757 5.4598 3.3054 2.5746 1.9827 1.9827 1.4574 1.2451 1.0723 0.9824 0.8624 0.8624 0.7684 0.7684 0.0199 0.6488 0.6488 0.6475 0.5733 0.5042 0.4704 0.4704 0.1641 0.1660 0.1893 0.1893 0.3847 0.3786 0.3387 0.3387 0.3426 0.2193 0.3192 0.3059 0.2909 0.2729 0.2451 0.2451 0.2613 0.2613 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51411394 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.80611864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60616253 PAW double counting = 61503.89945929 -59882.14429061 entropy T*S EENTRO = -0.00095966 eigenvalues EBANDS = -2592.77356492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10480722 eV energy without entropy = -417.10384756 energy(sigma->0) = -417.10448733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2559 total energy-change (2. order) :-0.1091013E-04 (-0.1241413E-07) number of electron 674.0000010 magnetization -0.0003115 augmentation part 200.2068592 magnetization -0.0002323 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.090861 electrons x Angstroem Tr[quadrupol] -14341.978707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 0.776811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70704E-04 rms(broyden)= 0.61828E-04 rms(prec ) = 0.83624E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2288 11.4436 7.9543 5.5383 3.3199 2.5606 2.1255 1.9649 1.4961 1.2664 1.0452 0.9940 0.8936 0.8936 0.8346 0.7559 0.7559 0.0217 0.6445 0.6445 0.5741 0.5741 0.4769 0.4769 0.4366 0.1640 0.1660 0.3955 0.3808 0.1874 0.1894 0.3387 0.3387 0.2166 0.3283 0.3159 0.2987 0.2906 0.2452 0.2452 0.2499 0.2601 0.2623 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42889678 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.79709814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60613326 PAW double counting = 61503.90246681 -59882.14722882 entropy T*S EENTRO = -0.00096042 eigenvalues EBANDS = -2591.69741844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10481813 eV energy without entropy = -417.10385771 energy(sigma->0) = -417.10449799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.8254639E-05 (-0.1417036E-07) number of electron 674.0000010 magnetization -0.0003115 augmentation part 200.2068592 magnetization -0.0002323 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.090809 electrons x Angstroem Tr[quadrupol] -14341.964700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 0.505431 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15751654 Ewald energy TEWEN = 353883.64975753 -Hartree energ DENC = -403741.79524220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60612238 PAW double counting = 61503.89839904 -59882.14313392 entropy T*S EENTRO = -0.00096043 eigenvalues EBANDS = -2591.42791863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10482638 eV energy without entropy = -417.10386595 energy(sigma->0) = -417.10450624 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9529 2 -73.9442 3 -73.9463 4 -73.9564 5 -73.9516 6 -73.9553 7 -73.9502 8 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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) -37.72090 E6 (eV) : -19.9456 E8 (eV) : -17.7753 % 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 389341.14185388832.07300************ -340.41576 -214.98586 -36.73375 Hartree399573.09077399177.41530************ -235.48937 -178.57166 16.83795 E(xc) -2990.91013 -2991.22435 -3009.22067 -0.41709 -0.16491 -0.27975 Local ************************807146.51255 553.92026 392.75593 9.92181 n-local 307.97838 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-.654E-04 -.466E-04 0.859E-03 ----------------------------------------------------------------------------------------------- -.690E+02 -.256E+02 0.195E+02 0.398E-12 0.341E-12 -.364E-11 0.690E+02 0.256E+02 -.193E+02 -.287E-04 -.216E-03 -.210E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00151 6.36571 0.01995 0.000526 -0.001937 -0.005386 9.61852 8.76669 0.01707 -0.001292 0.000952 -0.001496 8.23204 6.36666 0.01959 0.001151 -0.001307 -0.006883 6.84423 8.76695 0.02731 0.003571 -0.000852 -0.002967 12.38665 3.96444 0.02094 0.001662 -0.000870 -0.003375 11.00341 1.56238 0.03096 0.001004 0.000827 -0.003227 9.61750 3.96443 0.02252 0.000700 -0.000458 -0.006522 2.68801 1.56529 0.01931 0.001532 -0.003674 -0.010842 15.16002 8.76635 0.03279 0.003591 0.000228 0.000767 13.77191 6.36741 0.01713 0.003041 -0.001428 -0.001325 12.38694 8.76618 0.02413 0.002408 0.000338 0.001657 5.45888 6.36623 0.01674 0.003854 0.000300 -0.003366 8.23059 1.56280 0.02685 0.002278 0.001423 -0.002979 6.84642 3.96390 0.02094 0.003007 0.000232 -0.004924 5.45972 1.56311 0.02477 0.000386 -0.002398 -0.010696 4.07304 3.96416 0.01526 0.000784 0.000762 -0.008611 12.38725 7.16057 2.31709 -0.000201 -0.001324 -0.005287 11.00253 4.75697 2.31722 -0.006424 0.002072 0.005967 9.61707 7.16407 2.31437 -0.001876 -0.001447 -0.003910 13.77359 4.75979 2.30714 0.003493 -0.000998 -0.003044 11.00262 9.56054 2.32352 -0.001417 0.000966 -0.005668 4.07484 2.36019 2.31544 -0.004668 -0.001081 -0.010655 8.23358 9.56510 2.31435 -0.002685 -0.014396 0.012103 12.39211 2.35667 2.32155 -0.002283 -0.001219 -0.006607 8.23086 4.76045 2.31344 -0.003758 0.004781 0.005563 6.84311 7.16091 2.31591 0.002636 -0.004377 0.008663 5.45813 4.75910 2.30743 0.003364 0.003328 -0.001198 15.16039 7.15842 2.31832 0.004884 -0.000385 0.002175 9.61898 2.35505 2.32177 0.000684 0.004511 0.004719 13.77313 9.55997 2.32679 0.002036 -0.000558 0.000683 6.84476 2.35838 2.32073 -0.001292 0.000264 -0.011266 16.54681 9.55327 2.33616 0.003160 -0.002765 -0.001785 5.46007 3.15129 4.56954 0.001952 -0.000727 -0.022418 4.06909 5.55206 4.55540 -0.000417 -0.001837 -0.001488 2.68174 3.15135 4.57069 -0.011174 -0.002172 -0.015705 12.38292 5.54978 4.56713 -0.005237 0.000609 -0.011318 6.84595 0.75578 4.58539 0.002308 0.000639 -0.011854 11.00132 7.95565 4.57962 0.003427 -0.002948 -0.011163 4.07168 0.75684 4.58020 -0.004883 -0.007198 -0.009709 13.77283 7.96031 4.57732 -0.000612 0.001085 -0.005261 9.61807 5.55280 4.56918 -0.006825 -0.007602 0.006893 8.23916 3.15098 4.57191 -0.000945 0.002018 -0.001750 6.84438 5.55463 4.56273 -0.010929 -0.006308 0.003697 11.00154 3.14724 4.58093 -0.013180 0.010594 0.001658 8.23025 7.96439 4.56790 -0.000218 -0.015736 0.004856 1.29862 0.75265 4.58520 -0.004039 -0.006585 -0.009580 5.45848 7.94553 4.59662 -0.001279 -0.007076 0.006906 9.61770 0.75098 4.59044 0.001322 0.000144 -0.010201 6.85058 3.93458 6.84742 -0.005471 -0.023863 0.001598 5.45637 1.54403 6.88187 -0.001299 -0.011108 -0.017755 4.05240 3.93165 6.83438 -0.001048 -0.016624 -0.022142 8.22950 1.54709 6.88854 0.001160 -0.001771 0.004905 5.45215 6.33943 6.86345 -0.007265 -0.015679 0.032295 15.15234 8.75245 6.89162 -0.002537 0.000658 -0.011688 13.75141 6.35646 6.84068 -0.010669 -0.006382 -0.011945 12.38268 8.75422 6.88444 -0.006157 0.002449 -0.014974 2.67847 1.54250 6.88202 -0.002397 -0.007884 -0.020660 12.37563 3.94762 6.87494 -0.007772 -0.001957 -0.014163 10.99641 1.54814 6.89005 -0.001460 0.002158 -0.020446 9.61590 3.94814 6.88587 -0.023037 0.003833 0.090893 9.61360 8.75223 6.87753 0.001198 -0.006758 -0.007673 8.24037 6.35657 6.84653 0.010285 0.015705 -0.035841 6.84658 8.75224 6.88330 -0.006608 -0.010612 -0.005737 10.99872 6.35186 6.87545 -0.010745 -0.007921 -0.002750 8.42504 3.42977 9.61041 0.263571 -1.022749 0.652478 8.22993 5.28715 8.88594 0.054177 0.013583 0.612674 5.52586 4.88693 9.62339 -0.247190 0.126894 -0.023475 4.71354 6.19988 9.59962 -0.150689 -0.095437 0.020769 7.64081 5.42961 9.70672 0.082977 0.221595 -0.127498 4.74102 5.31171 9.18875 0.312927 0.217251 0.258919 8.52171 3.28584 10.60792 -0.191904 0.269410 -1.346827 6.37619 4.41875 11.45034 0.472272 -0.264389 0.016306 7.79882 4.63506 11.16887 -0.495441 0.683184 0.158898 ----------------------------------------------------------------------------------- total drift: -0.000400 -0.000097 -0.005867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8257311151 eV energy without entropy= -454.8247706866 energy(sigma->0) = -454.82541097 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 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 0.379 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 1.120 0.604 0.334 2.058 66 1.107 0.633 0.314 2.054 67 1.141 0.634 0.341 2.115 68 1.172 0.621 0.349 2.142 69 0.151 0.633 0.000 0.784 70 0.148 0.638 0.000 0.786 71 0.152 0.629 0.000 0.781 72 0.154 0.625 0.000 0.779 73 0.522 0.670 0.098 1.290 -------------------------------------------------- tot 29.35 21.29 462.27 512.91 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): 6325.234 User time (sec): 5162.178 System time (sec): 1163.056 Elapsed time (sec): 6332.833 Maximum memory used (kb): 219332. Average memory used (kb): N/A Minor page faults: 252864 Major page faults: 4 Voluntary context switches: 3443