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 2024.09.19 00:01:41 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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.80 6 0.911 0.163 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.81 24 2.81 7 0.661 0.413 0.001- 5 2.77 3 2.77 6 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 16 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 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 30 2.80 32 2.80 28 2.80 10 0.911 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 2 2.77 10 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 14 2.77 16 2.77 3 2.77 10 2.77 4 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 12 2.77 3 2.77 16 2.77 13 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 16 2.77 14 2.77 13 2.77 2 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 17 2.77 44 2.77 29 2.77 24 2.77 19 2.77 20 2.77 25 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 25 2.77 26 2.77 18 2.77 41 2.77 3 2.80 1 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.76 36 2.76 28 2.77 27 2.77 24 2.77 22 2.77 17 2.77 35 2.77 18 2.77 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 38 2.77 23 2.77 37 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.246 0.080- 39 2.77 31 2.77 35 2.77 33 2.77 24 2.77 27 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.76 46 2.77 21 2.77 45 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.80 8 2.80 2 2.80 24 0.995 0.247 0.080- 46 2.76 44 2.76 35 2.77 20 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.77 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 22 2.77 31 2.77 33 2.77 26 2.77 25 2.77 16 2.80 14 2.80 12 2.80 28 0.995 0.746 0.080- 40 2.76 34 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.78 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 29 2.77 21 2.77 32 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.494 0.246 0.080- 42 2.76 33 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 27 2.77 34 2.77 37 2.77 42 2.77 39 2.78 49 2.79 51 2.79 50 2.80 34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.80 35 0.079 0.329 0.158- 22 2.77 34 2.77 24 2.77 51 2.77 33 2.77 39 2.77 36 2.77 20 2.77 46 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 30 2.76 48 2.77 31 2.77 42 2.77 40 2.77 21 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78 37 2.78 56 2.79 61 2.80 64 2.80 39 0.328 0.079 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 54 2.80 56 2.80 41 0.578 0.578 0.158- 25 2.76 42 2.77 44 2.77 18 2.77 43 2.77 36 2.77 19 2.77 38 2.78 45 2.78 64 2.79 62 2.79 60 2.82 42 0.579 0.329 0.158- 29 2.76 31 2.76 48 2.76 41 2.77 44 2.77 37 2.77 25 2.77 43 2.77 33 2.77 49 2.78 60 2.82 52 2.83 43 0.329 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 42 2.77 53 2.77 47 2.77 45 2.77 34 2.78 49 2.81 62 2.81 44 0.828 0.329 0.158- 24 2.76 29 2.76 42 2.77 41 2.77 36 2.77 48 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.79 61 2.80 62 2.81 46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 26 2.77 28 2.77 32 2.77 34 2.77 45 2.77 40 2.77 43 2.77 46 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 42 2.76 30 2.76 37 2.77 32 2.77 44 2.77 29 2.77 40 2.77 46 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.414 0.409 0.237- 52 2.75 60 2.75 50 2.77 42 2.78 33 2.79 62 2.79 51 2.80 43 2.81 53 2.81 50 0.412 0.160 0.236- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.236- 35 2.77 58 2.77 57 2.77 50 2.78 33 2.79 55 2.79 53 2.80 34 2.80 49 2.80 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.67 63 2.76 47 2.76 43 2.77 54 2.77 62 2.78 34 2.78 51 2.80 55 2.80 49 2.81 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.75 56 2.75 36 2.77 54 2.78 58 2.78 40 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 54 2.77 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 64 2.77 62 2.78 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 63 2.77 50 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.26 64 2.75 61 2.76 63 2.77 60 2.78 53 2.78 49 2.79 41 2.79 43 2.81 45 2.81 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 45 2.79 46 2.80 64 0.662 0.661 0.237- 62 2.75 55 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.563 0.364 0.322- 69 1.52 71 1.58 66 2.05 66 0.449 0.573 0.309- 69 0.99 65 2.05 62 2.26 67 0.255 0.494 0.326- 70 1.00 68 1.55 68 0.115 0.634 0.324- 70 0.99 67 1.55 53 2.67 69 0.430 0.505 0.325- 66 0.99 65 1.52 70 0.156 0.535 0.314- 68 0.99 67 1.00 71 0.601 0.362 0.375- 65 1.58 72 0.318 0.490 0.394- 73 0.457 0.486 0.390- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661059250 0.663075110 0.000996800 0.411130990 0.912970050 0.000866920 0.411178850 0.663009310 0.001084520 0.161120780 0.913073730 0.000985840 0.911203030 0.412882990 0.001067250 0.911156720 0.162975470 0.001038910 0.661171680 0.412997050 0.000978900 0.161017330 0.163059600 0.000983700 0.911133970 0.913044060 0.001140370 0.911050040 0.663023230 0.001047990 0.661072940 0.912977760 0.001014210 0.161131390 0.662991140 0.001084170 0.661211770 0.162896130 0.001023870 0.411169100 0.412975480 0.001096640 0.411146080 0.162985880 0.001075220 0.161130730 0.412953650 0.001047970 0.744534300 0.746063700 0.080006100 0.744595170 0.496149220 0.079997740 0.494496620 0.746270840 0.080110010 0.994876700 0.496132980 0.080138920 0.494442400 0.996119490 0.080019800 0.244558090 0.246480190 0.080172160 0.244637950 0.996298520 0.079860540 0.994942440 0.246501430 0.080242740 0.494198970 0.496366750 0.080110680 0.244569300 0.745943350 0.080147630 0.244415850 0.496172650 0.080215110 0.994874690 0.745673490 0.080127420 0.744605590 0.246187390 0.080017040 0.744519450 0.996145340 0.080088050 0.494081010 0.246346760 0.080127690 0.994908370 0.995619330 0.080209850 0.328279140 0.329179280 0.157934030 0.078085550 0.578962540 0.157518570 0.078687250 0.329080550 0.158031670 0.827942480 0.578613410 0.157475550 0.578424460 0.079256210 0.157710300 0.578154750 0.828836190 0.157582190 0.328251780 0.078746770 0.157538470 0.827967810 0.829343210 0.157459640 0.578371140 0.578298630 0.157799740 0.578616660 0.328718240 0.157622320 0.328623960 0.578567870 0.157815800 0.828031960 0.328871520 0.157712670 0.328005540 0.829143600 0.157510250 0.077830600 0.079068740 0.157508550 0.078414070 0.828531130 0.157880810 0.827816410 0.079266580 0.157751110 0.414470660 0.409480500 0.236551330 0.412340440 0.160382730 0.236484620 0.160772060 0.411107090 0.236352060 0.662040760 0.161691760 0.237725120 0.161805100 0.663018960 0.235696820 0.910911160 0.912334300 0.236642930 0.909264960 0.662738740 0.235673360 0.661449820 0.911744380 0.236535520 0.161980500 0.160522850 0.236526600 0.910990540 0.411364320 0.236579400 0.911909320 0.161355730 0.236595030 0.662276730 0.410800680 0.237695830 0.412050440 0.911060680 0.236600980 0.412789570 0.662124070 0.236924050 0.162206850 0.911948440 0.236579330 0.661592620 0.661299900 0.236663830 0.563331140 0.364471430 0.322451500 0.448874080 0.573293360 0.308911710 0.254602540 0.494356630 0.325503920 0.114564770 0.633627310 0.323918840 0.430430320 0.505278540 0.324606490 0.156455040 0.535245090 0.314246610 0.600644540 0.361836840 0.375147410 0.318184730 0.489968350 0.393983290 0.457380440 0.486420190 0.390208310 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66105925 0.66307511 0.00099680 0.41113099 0.91297005 0.00086692 0.41117885 0.66300931 0.00108452 0.16112078 0.91307373 0.00098584 0.91120303 0.41288299 0.00106725 0.91115672 0.16297547 0.00103891 0.66117168 0.41299705 0.00097890 0.16101733 0.16305960 0.00098370 0.91113397 0.91304406 0.00114037 0.91105004 0.66302323 0.00104799 0.66107294 0.91297776 0.00101421 0.16113139 0.66299114 0.00108417 0.66121177 0.16289613 0.00102387 0.41116910 0.41297548 0.00109664 0.41114608 0.16298588 0.00107522 0.16113073 0.41295365 0.00104797 0.74453430 0.74606370 0.08000610 0.74459517 0.49614922 0.07999774 0.49449662 0.74627084 0.08011001 0.99487670 0.49613298 0.08013892 0.49444240 0.99611949 0.08001980 0.24455809 0.24648019 0.08017216 0.24463795 0.99629852 0.07986054 0.99494244 0.24650143 0.08024274 0.49419897 0.49636675 0.08011068 0.24456930 0.74594335 0.08014763 0.24441585 0.49617265 0.08021511 0.99487469 0.74567349 0.08012742 0.74460559 0.24618739 0.08001704 0.74451945 0.99614534 0.08008805 0.49408101 0.24634676 0.08012769 0.99490837 0.99561933 0.08020985 0.32827914 0.32917928 0.15793403 0.07808555 0.57896254 0.15751857 0.07868725 0.32908055 0.15803167 0.82794248 0.57861341 0.15747555 0.57842446 0.07925621 0.15771030 0.57815475 0.82883619 0.15758219 0.32825178 0.07874677 0.15753847 0.82796781 0.82934321 0.15745964 0.57837114 0.57829863 0.15779974 0.57861666 0.32871824 0.15762232 0.32862396 0.57856787 0.15781580 0.82803196 0.32887152 0.15771267 0.32800554 0.82914360 0.15751025 0.07783060 0.07906874 0.15750855 0.07841407 0.82853113 0.15788081 0.82781641 0.07926658 0.15775111 0.41447066 0.40948050 0.23655133 0.41234044 0.16038273 0.23648462 0.16077206 0.41110709 0.23635206 0.66204076 0.16169176 0.23772512 0.16180510 0.66301896 0.23569682 0.91091116 0.91233430 0.23664293 0.90926496 0.66273874 0.23567336 0.66144982 0.91174438 0.23653552 0.16198050 0.16052285 0.23652660 0.91099054 0.41136432 0.23657940 0.91190932 0.16135573 0.23659503 0.66227673 0.41080068 0.23769583 0.41205044 0.91106068 0.23660098 0.41278957 0.66212407 0.23692405 0.16220685 0.91194844 0.23657933 0.66159262 0.66129990 0.23666383 0.56333114 0.36447143 0.32245150 0.44887408 0.57329336 0.30891171 0.25460254 0.49435663 0.32550392 0.11456477 0.63362731 0.32391884 0.43043032 0.50527854 0.32460649 0.15645504 0.53524509 0.31424661 0.60064454 0.36183684 0.37514741 0.31818473 0.48996835 0.39398329 0.45738044 0.48642019 0.39020831 position of ions in cartesian coordinates (Angst): 11.00482041 6.36653983 0.02895944 9.61917093 8.76591520 0.02518612 8.23405687 6.36590805 0.03150792 6.84790770 8.76691069 0.02864103 12.39121194 3.96431107 0.03100619 11.00534886 1.56481491 0.03018284 9.61977188 3.96540623 0.02843941 2.68909551 1.56562269 0.02857886 15.16306378 8.76662581 0.03313050 13.77615548 6.36604170 0.03044664 12.39029485 8.76598923 0.02946525 5.46170519 6.36573359 0.03149775 8.23379460 1.56405313 0.02974589 6.84789893 3.96519912 0.03186004 5.46183905 1.56491487 0.03123773 4.07562774 3.96498952 0.03044606 12.39034290 7.16335780 2.32437017 11.00562953 4.76379482 2.32412729 9.61934865 7.16534666 2.32738900 13.78038557 4.76363889 2.32822891 11.00377082 9.56427758 2.32476818 4.07774129 2.36658853 2.32919461 8.23520654 9.56599654 2.32014130 12.39729460 2.36679246 2.33124513 8.23071799 4.76588344 2.32740847 6.84661425 7.16220226 2.32848195 5.46032176 4.76401978 2.33044241 15.16367844 7.15961119 2.32789480 9.62009434 2.36377720 2.32468800 13.77649314 9.56452578 2.32675101 6.84343706 2.36530739 2.32790265 16.54961392 9.55947528 2.33028959 5.46438633 3.16062685 4.58836448 4.07517607 5.55892993 4.57629436 2.69663893 3.15967889 4.59120116 12.38682880 5.55557774 4.57504453 6.85228640 0.76098139 4.58186458 11.00455472 7.95810088 4.57814268 4.07582308 0.75608998 4.57687251 13.77701755 7.96296905 4.57458231 9.61811157 5.55255537 4.58446303 8.23729740 3.15620016 4.57930855 6.85068230 5.55514049 4.58492961 11.00338936 3.15767188 4.58193344 8.23287978 7.96105249 4.57605265 1.30121355 0.75918139 4.57600326 5.46228914 7.95517184 4.58681831 9.61732727 0.76108096 4.58305021 6.86512875 3.93164194 6.87238666 5.46065037 1.53992063 6.87044857 4.06141489 3.94725971 6.86659738 8.23630916 1.55248933 6.90648809 5.46932877 6.36600070 6.84756108 15.15665899 8.75981103 6.87504786 13.75478742 6.36331016 6.84687951 12.38763610 8.75414689 6.87192734 2.68571173 1.54126599 6.87166819 12.38043742 3.94972951 6.87320216 11.00471391 1.54926292 6.87365625 9.61984799 3.94431770 6.90563714 9.61878028 8.74758232 6.87382911 8.24700748 6.35740839 6.88321507 6.85371086 8.75610618 6.87320012 11.00089304 6.34949509 6.87565505 8.26602438 3.49948572 9.36799377 8.15464427 5.50449709 8.97463021 5.56319355 4.74658320 9.45667393 4.78264887 6.08379571 9.41062354 7.57312346 4.85145031 9.43060143 4.70170523 5.13917524 9.12962193 8.66510956 3.47418960 10.89893705 6.24379667 4.70444897 11.44616479 7.76737642 4.67038118 11.33649252 -------------------------------------------------------------------------------------------------------- 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 4623 (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 : 8992 total energy-change (2. order) : 0.4222803E+04 (-0.2537879E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14436.828037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009640 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193263 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404750.11862088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32318209 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00128468 eigenvalues EBANDS = 2484.02870878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.80327348 eV energy without entropy = 4222.80455816 energy(sigma->0) = 4222.80370171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4324571E+04 (-0.3919263E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14436.828037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009640 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193263 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404750.11862088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32318209 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00109444 eigenvalues EBANDS = -1840.54426210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.76731827 eV energy without entropy = -101.76841272 energy(sigma->0) = -101.76768309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3229553E+03 (-0.3019173E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14436.828037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009640 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193263 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404750.11862088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32318209 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01042758 eigenvalues EBANDS = -2163.50894023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.72266326 eV energy without entropy = -424.73309084 energy(sigma->0) = -424.72613912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8669624E+01 (-0.8547644E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14436.828037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009640 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193263 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404750.11862088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32318209 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01141199 eigenvalues EBANDS = -2172.17954843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39228704 eV energy without entropy = -433.40369904 energy(sigma->0) = -433.39609104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2919833E+00 (-0.2911770E+00) number of electron 674.0000009 magnetization 69.8713503 augmentation part 188.2580388 magnetization 53.6285317 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14436.828037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97504E+01 rms(broyden)= 0.97500E+01 rms(prec ) = 0.98287E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193263 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404750.11862088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32318209 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01141044 eigenvalues EBANDS = -2172.47153015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.68427033 eV energy without entropy = -433.69568077 energy(sigma->0) = -433.68807381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9673 total energy-change (2. order) : 0.4489794E+02 (-0.1071236E+02) number of electron 674.0000009 magnetization 67.5049138 augmentation part 199.8391392 magnetization 51.3857627 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.883361 electrons x Angstroem Tr[quadrupol] -14423.350689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022829 eV added-field ion interaction 2.068691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75225E+01 rms(broyden)= 0.75215E+01 rms(prec ) = 0.81964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8161 0.8161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.69815452 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -403903.58980972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29887887 PAW double counting = 51879.04440347 -50170.84085481 entropy T*S EENTRO = 0.00767109 eigenvalues EBANDS = -2890.46220237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78632711 eV energy without entropy = -388.79399819 energy(sigma->0) = -388.78888414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.4234420E+03 (-0.4248990E+02) number of electron 674.0000008 magnetization 66.1219350 augmentation part 181.5445217 magnetization 47.2354714 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.841454 electrons x Angstroem Tr[quadrupol] -14444.462999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.369321 eV added-field ion interaction -118.083641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15390E+02 rms(broyden)= 0.15390E+02 rms(prec ) = 0.20700E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5378 0.9542 0.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1234.19933003 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404750.43975422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.77943825 PAW double counting = 55074.27852196 -53392.59053585 entropy T*S EENTRO = -0.00011857 eigenvalues EBANDS = -2310.51263205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -812.22831859 eV energy without entropy = -812.22820002 energy(sigma->0) = -812.22827906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9957 total energy-change (2. order) : 0.3298937E+03 (-0.9359295E+01) number of electron 674.0000009 magnetization 62.7948419 augmentation part 194.6922795 magnetization 51.5397738 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.740807 electrons x Angstroem Tr[quadrupol] -14443.938673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016055 eV added-field ion interaction 19.417251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86605E+01 rms(broyden)= 0.86601E+01 rms(prec ) = 0.97742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5987 1.3237 0.3260 0.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.05348790 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404613.78275619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03290635 PAW double counting = 56796.74068798 -55136.96261201 entropy T*S EENTRO = 0.00372846 eigenvalues EBANDS = -2233.47751891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -482.33464457 eV energy without entropy = -482.33837303 energy(sigma->0) = -482.33588739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) : 0.5806602E+02 (-0.7323558E+01) number of electron 674.0000009 magnetization 59.8292716 augmentation part 199.7836086 magnetization 49.7785458 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.193126 electrons x Angstroem Tr[quadrupol] -14421.069261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041647 eV added-field ion interaction -38.392658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62804E+01 rms(broyden)= 0.62802E+01 rms(prec ) = 0.87236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 1.7422 0.6670 0.3164 0.1155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.21798798 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -403895.64394211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.19018026 PAW double counting = 59860.73819862 -58235.75038737 entropy T*S EENTRO = -0.01257015 eigenvalues EBANDS = -2807.06552202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.26862292 eV energy without entropy = -424.25605278 energy(sigma->0) = -424.26443287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.5944365E+02 (-0.3116640E+01) number of electron 674.0000009 magnetization 57.8187746 augmentation part 200.2718038 magnetization 39.8637200 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.092572 electrons x Angstroem Tr[quadrupol] -14447.554681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034923 eV added-field ion interaction -35.156990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25401E+01 rms(broyden)= 0.25396E+01 rms(prec ) = 0.26861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 2.0276 0.5381 0.5381 0.3275 0.1158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.46038002 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404504.51055803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.89375260 PAW double counting = 60665.99198093 -59039.50537334 entropy T*S EENTRO = -0.00633403 eigenvalues EBANDS = -2148.20625072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.82497071 eV energy without entropy = -364.81863668 energy(sigma->0) = -364.82285937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) :-0.3409205E+01 (-0.1255555E+01) number of electron 674.0000009 magnetization 56.5800761 augmentation part 201.2996534 magnetization 40.8550078 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.248638 electrons x Angstroem Tr[quadrupol] -14440.121550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001809 eV added-field ion interaction -10.968094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17994E+01 rms(broyden)= 0.17990E+01 rms(prec ) = 0.18538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6825 2.0702 0.5779 0.5779 0.1158 0.3342 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.68238944 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404332.40667206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.62805009 PAW double counting = 61503.51234478 -59886.13160100 entropy T*S EENTRO = -0.01191370 eigenvalues EBANDS = -2334.56420506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.23417564 eV energy without entropy = -368.22226194 energy(sigma->0) = -368.23020441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.2269867E+01 (-0.3484674E+00) number of electron 674.0000009 magnetization 55.0518088 augmentation part 201.0977891 magnetization 38.2125329 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.180995 electrons x Angstroem Tr[quadrupol] -14440.475165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000958 eV added-field ion interaction 6.904156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14172E+01 rms(broyden)= 0.14171E+01 rms(prec ) = 0.15964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 2.0641 0.7222 0.7222 0.5573 0.1157 0.3101 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.55548982 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404337.22940958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.28608503 PAW double counting = 61562.07076959 -59943.77812928 entropy T*S EENTRO = -0.00156233 eigenvalues EBANDS = -2349.46471732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.50404222 eV energy without entropy = -370.50247989 energy(sigma->0) = -370.50352144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) :-0.2408134E+01 (-0.1887608E+00) number of electron 674.0000009 magnetization 53.0487065 augmentation part 200.8384565 magnetization 37.1627163 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.240210 electrons x Angstroem Tr[quadrupol] -14438.348465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001688 eV added-field ion interaction 9.162915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13350E+01 rms(broyden)= 0.13350E+01 rms(prec ) = 0.14409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 1.9908 0.9191 0.9191 0.5279 0.5204 0.1157 0.3226 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81351991 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404310.16398013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.88704052 PAW double counting = 61530.06803023 -59910.25840286 entropy T*S EENTRO = -0.00372789 eigenvalues EBANDS = -2381.31208769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.91217605 eV energy without entropy = -372.90844817 energy(sigma->0) = -372.91093342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.4875654E+01 (-0.1867860E+00) number of electron 674.0000009 magnetization 50.1187889 augmentation part 200.6229787 magnetization 34.1414579 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.285705 electrons x Angstroem Tr[quadrupol] -14435.578959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002388 eV added-field ion interaction 6.636155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11648E+01 rms(broyden)= 0.11648E+01 rms(prec ) = 0.12242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 1.6959 1.6959 0.8573 0.6245 0.6245 0.1157 0.3095 0.2814 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28605935 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404270.03011130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.26096626 PAW double counting = 61486.35020424 -59865.16181926 entropy T*S EENTRO = 0.00031684 eigenvalues EBANDS = -2421.55087838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.78783039 eV energy without entropy = -377.78814724 energy(sigma->0) = -377.78793601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) :-0.5837157E+01 (-0.1662035E+00) number of electron 674.0000009 magnetization 48.3007787 augmentation part 200.4728333 magnetization 32.8521436 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.451666 electrons x Angstroem Tr[quadrupol] -14433.562848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005968 eV added-field ion interaction 7.795764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89872E+00 rms(broyden)= 0.89870E+00 rms(prec ) = 0.98234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 1.8412 1.8412 0.8789 0.6198 0.6198 0.1157 0.4425 0.3238 0.3238 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.44208796 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404244.57551907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.43001080 PAW double counting = 61440.61765686 -59818.30340276 entropy T*S EENTRO = 0.00048884 eigenvalues EBANDS = -2451.29374201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62498754 eV energy without entropy = -383.62547638 energy(sigma->0) = -383.62515048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10567 total energy-change (2. order) :-0.3339346E+01 (-0.9799383E-01) number of electron 674.0000009 magnetization 45.7146474 augmentation part 200.3569611 magnetization 30.8535735 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.549213 electrons x Angstroem Tr[quadrupol] -14433.228584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008825 eV added-field ion interaction 7.840779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81151E+00 rms(broyden)= 0.81149E+00 rms(prec ) = 0.86946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 1.9569 1.9569 0.9068 0.6792 0.6792 0.7238 0.1157 0.3245 0.3245 0.2549 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.48424725 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404245.63039716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.26520407 PAW double counting = 61425.80771936 -59803.28511446 entropy T*S EENTRO = -0.00330551 eigenvalues EBANDS = -2451.66011852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.96433311 eV energy without entropy = -386.96102761 energy(sigma->0) = -386.96323128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11033 total energy-change (2. order) :-0.4064474E+01 (-0.1065755E+00) number of electron 674.0000009 magnetization 43.6742068 augmentation part 200.2974455 magnetization 29.5433685 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.605632 electrons x Angstroem Tr[quadrupol] -14433.809246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010731 eV added-field ion interaction 26.716084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62383E+00 rms(broyden)= 0.62381E+00 rms(prec ) = 0.64110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.0429 2.0429 0.9490 0.9490 0.6688 0.6688 0.4913 0.1157 0.3141 0.3141 0.2432 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.35764554 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404245.95710716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.37200489 PAW double counting = 61400.95939851 -59778.46602746 entropy T*S EENTRO = -0.01375391 eigenvalues EBANDS = -2471.33839915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.02880688 eV energy without entropy = -391.01505297 energy(sigma->0) = -391.02422224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.2903907E+01 (-0.5619669E-01) number of electron 674.0000009 magnetization 41.1682933 augmentation part 200.2896914 magnetization 27.7738557 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.625108 electrons x Angstroem Tr[quadrupol] -14434.079397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011432 eV added-field ion interaction 35.035591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59163E+00 rms(broyden)= 0.59162E+00 rms(prec ) = 0.60838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7530 2.1542 2.1542 1.0519 1.0519 0.6538 0.6538 0.5475 0.1157 0.3677 0.3047 0.3047 0.2266 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.67645156 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404242.00235263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.27876769 PAW double counting = 61364.60447607 -59742.13781803 entropy T*S EENTRO = -0.01686746 eigenvalues EBANDS = -2484.39280307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.93271403 eV energy without entropy = -393.91584656 energy(sigma->0) = -393.92709154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11387 total energy-change (2. order) :-0.2756099E+01 (-0.6525359E-01) number of electron 674.0000009 magnetization 36.3821365 augmentation part 200.2855672 magnetization 23.9412034 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.630253 electrons x Angstroem Tr[quadrupol] -14434.106738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011621 eV added-field ion interaction 37.204414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54871E+00 rms(broyden)= 0.54870E+00 rms(prec ) = 0.56251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 2.6927 2.3655 1.2925 1.2925 0.6706 0.6706 0.6142 0.5881 0.1157 0.3146 0.3146 0.2499 0.2005 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.84508520 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404239.03705996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.36730201 PAW double counting = 61312.82834672 -59690.25100946 entropy T*S EENTRO = -0.01723935 eigenvalues EBANDS = -2490.48167049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.68881346 eV energy without entropy = -396.67157412 energy(sigma->0) = -396.68306702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12550 total energy-change (2. order) :-0.4811077E+01 (-0.1769041E+00) number of electron 674.0000009 magnetization 30.4708854 augmentation part 200.2412238 magnetization 19.6793543 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.584342 electrons x Angstroem Tr[quadrupol] -14434.203403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009989 eV added-field ion interaction 31.007339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49592E+00 rms(broyden)= 0.49591E+00 rms(prec ) = 0.50766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 4.1472 2.1398 1.4263 1.4263 0.7018 0.7018 0.6169 0.6169 0.1157 0.3867 0.3139 0.3139 0.2519 0.2007 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.64964189 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404242.62432691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.91647889 PAW double counting = 61207.59835448 -59584.46830364 entropy T*S EENTRO = -0.01269336 eigenvalues EBANDS = -2482.61647383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.49989063 eV energy without entropy = -401.48719727 energy(sigma->0) = -401.49565951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12861 total energy-change (2. order) :-0.5128683E+01 (-0.2105442E+00) number of electron 674.0000009 magnetization 26.1985362 augmentation part 200.0436025 magnetization 17.3674262 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.477757 electrons x Angstroem Tr[quadrupol] -14435.042225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006678 eV added-field ion interaction 21.075179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43062E+00 rms(broyden)= 0.43061E+00 rms(prec ) = 0.44248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 4.9840 2.1241 1.5062 1.5062 0.7495 0.7495 0.6081 0.6081 0.5184 0.1157 0.3144 0.3144 0.3250 0.2473 0.2054 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.72079415 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404261.06293506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.97580101 PAW double counting = 61106.58480670 -59482.77748507 entropy T*S EENTRO = -0.01692281 eigenvalues EBANDS = -2456.11006434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.62857356 eV energy without entropy = -406.61165075 energy(sigma->0) = -406.62293262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12119 total energy-change (2. order) :-0.2824565E+01 (-0.1018363E+00) number of electron 674.0000009 magnetization 23.9240490 augmentation part 199.9238522 magnetization 17.1140489 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.354402 electrons x Angstroem Tr[quadrupol] -14436.183292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003675 eV added-field ion interaction 13.518852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51062E+00 rms(broyden)= 0.51061E+00 rms(prec ) = 0.53261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 5.1561 2.1420 1.5240 1.5240 0.7647 0.7647 0.6007 0.6007 0.5142 0.1157 0.3136 0.3136 0.3407 0.2465 0.2057 0.1999 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.16746955 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404277.02566538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69164230 PAW double counting = 61052.51664878 -59428.61303277 entropy T*S EENTRO = -0.03023931 eigenvalues EBANDS = -2433.21739326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45313823 eV energy without entropy = -409.42289892 energy(sigma->0) = -409.44305846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.7772799E+00 (-0.2432360E-01) number of electron 674.0000009 magnetization 24.6290404 augmentation part 199.8969711 magnetization 18.9313385 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.273909 electrons x Angstroem Tr[quadrupol] -14436.903127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002195 eV added-field ion interaction 9.631150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48408E+00 rms(broyden)= 0.48408E+00 rms(prec ) = 0.49749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8842 5.0925 2.1099 1.5113 1.5113 0.7628 0.7628 0.4140 0.6345 0.6345 0.5434 0.1157 0.3466 0.3137 0.3137 0.2480 0.2063 0.2006 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28124804 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404285.40338687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03488681 PAW double counting = 61016.42583234 -59392.48230883 entropy T*S EENTRO = -0.03236670 eigenvalues EBANDS = -2421.11175475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23041811 eV energy without entropy = -410.19805142 energy(sigma->0) = -410.21962922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.2802222E+00 (-0.2600423E-02) number of electron 674.0000009 magnetization 26.7352788 augmentation part 199.9050676 magnetization 20.6353802 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.299234 electrons x Angstroem Tr[quadrupol] -14436.628373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002620 eV added-field ion interaction 10.521604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48576E+00 rms(broyden)= 0.48576E+00 rms(prec ) = 0.50271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9251 5.2928 2.1211 1.3691 1.5034 1.5034 0.7994 0.7994 0.6616 0.6616 0.5763 0.1157 0.4083 0.3106 0.3106 0.3044 0.2494 0.2055 0.1997 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.17127724 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404282.61065462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29237682 PAW double counting = 61031.07803494 -59407.18648401 entropy T*S EENTRO = -0.03208497 eigenvalues EBANDS = -2424.72009316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95019591 eV energy without entropy = -409.91811094 energy(sigma->0) = -409.93950092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) : 0.6182175E+00 (-0.1024338E-01) number of electron 674.0000009 magnetization 29.7110368 augmentation part 199.9437928 magnetization 22.2811590 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.347741 electrons x Angstroem Tr[quadrupol] -14435.901077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003538 eV added-field ion interaction 12.227208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47008E+00 rms(broyden)= 0.47008E+00 rms(prec ) = 0.49525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0280 5.8282 3.0436 2.1797 1.5103 1.5103 0.9064 0.9064 0.6617 0.6617 0.5693 0.5693 0.1157 0.3572 0.3133 0.3133 0.2807 0.2484 0.2056 0.2000 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.87596324 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404273.78632512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89871948 PAW double counting = 61063.85028275 -59440.07709377 entropy T*S EENTRO = -0.02442871 eigenvalues EBANDS = -2435.12652812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33197840 eV energy without entropy = -409.30754969 energy(sigma->0) = -409.32383549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) : 0.1975628E+00 (-0.1301464E-01) number of electron 674.0000009 magnetization 33.3188939 augmentation part 199.9573858 magnetization 24.3508485 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.355925 electrons x Angstroem Tr[quadrupol] -14435.316013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003706 eV added-field ion interaction 11.453028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48295E+00 rms(broyden)= 0.48294E+00 rms(prec ) = 0.50647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 5.8360 4.4385 2.1626 1.5122 1.5122 0.9451 0.9451 0.6608 0.6608 0.5646 0.5646 0.1157 0.3994 0.3138 0.3138 0.3157 0.2454 0.2454 0.2057 0.1998 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.10161460 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404268.45437034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32292608 PAW double counting = 61077.35729001 -59453.51541010 entropy T*S EENTRO = -0.00975804 eigenvalues EBANDS = -2439.99413967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13441560 eV energy without entropy = -409.12465756 energy(sigma->0) = -409.13116292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) : 0.4437228E+00 (-0.1188523E-01) number of electron 674.0000009 magnetization 29.1134134 augmentation part 199.9563641 magnetization 19.1092611 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.408545 electrons x Angstroem Tr[quadrupol] -14434.656443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004883 eV added-field ion interaction 13.146248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59410E+00 rms(broyden)= 0.59410E+00 rms(prec ) = 0.60340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 6.9079 1.8390 2.1762 1.5393 1.5393 0.9315 0.9420 0.9420 0.6685 0.6685 0.5941 0.5941 0.1157 0.3927 0.3132 0.3132 0.3121 0.2482 0.2482 0.2057 0.1999 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.79365766 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404262.92638820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.02988984 PAW double counting = 61109.82924846 -59486.05821441 entropy T*S EENTRO = -0.00736050 eigenvalues EBANDS = -2447.40895752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69069282 eV energy without entropy = -408.68333232 energy(sigma->0) = -408.68823932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.1219058E+01 (-0.1496680E-01) number of electron 674.0000009 magnetization 21.3159045 augmentation part 199.9386667 magnetization 12.4660197 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.304310 electrons x Angstroem Tr[quadrupol] -14435.790369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002709 eV added-field ion interaction 9.792135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51489E+00 rms(broyden)= 0.51489E+00 rms(prec ) = 0.53785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 9.6633 2.1414 1.6999 1.6999 1.6363 1.6363 0.9539 0.9539 0.6745 0.6745 0.6038 0.6038 0.4637 0.1157 0.3373 0.3145 0.3145 0.2716 0.2490 0.1999 0.2057 0.2215 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.44171837 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404274.68085024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69239655 PAW double counting = 61063.80010218 -59439.91007961 entropy T*S EENTRO = -0.00931408 eigenvalues EBANDS = -2432.30115621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90975118 eV energy without entropy = -409.90043711 energy(sigma->0) = -409.90664649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14110 total energy-change (2. order) :-0.1040935E+01 (-0.6626875E-01) number of electron 674.0000009 magnetization 14.4173147 augmentation part 199.8934182 magnetization 8.8725129 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.065478 electrons x Angstroem Tr[quadrupol] -14438.252480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction 0.934786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56112E+00 rms(broyden)= 0.56110E+00 rms(prec ) = 0.58909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 13.1529 1.8863 1.8863 2.1155 1.7538 1.7538 0.9875 0.9875 0.6859 0.6859 0.6521 0.6521 0.5340 0.1157 0.3663 0.3106 0.3106 0.3062 0.2559 0.2491 0.2056 0.2001 0.1791 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58695265 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404302.53406102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56018281 PAW double counting = 60998.91580526 -59375.08053491 entropy T*S EENTRO = -0.03114831 eigenvalues EBANDS = -2395.42531425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95068592 eV energy without entropy = -410.91953761 energy(sigma->0) = -410.94030315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13284 total energy-change (2. order) :-0.1127164E+01 (-0.3318122E-01) number of electron 674.0000009 magnetization 8.2880004 augmentation part 199.8309927 magnetization 5.8001969 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.065678 electrons x Angstroem Tr[quadrupol] -14440.922259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -3.681053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58483E+00 rms(broyden)= 0.58481E+00 rms(prec ) = 0.59115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 16.0246 1.9173 1.9173 2.0819 1.8092 1.8092 0.9914 0.9914 0.7000 0.7000 0.6749 0.6749 0.5115 0.1157 0.3892 0.3491 0.3147 0.3147 0.2986 0.2503 0.2467 0.2057 0.1999 0.1783 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97111340 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404331.54947162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31673333 PAW double counting = 60970.18144625 -59346.56365846 entropy T*S EENTRO = -0.00477129 eigenvalues EBANDS = -2361.48667331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07784986 eV energy without entropy = -412.07307857 energy(sigma->0) = -412.07625943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11869 total energy-change (2. order) :-0.9177505E+00 (-0.1571230E-01) number of electron 674.0000009 magnetization 7.6961235 augmentation part 199.8368111 magnetization 6.4692971 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.235968 electrons x Angstroem Tr[quadrupol] -14442.761302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction -7.593023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39036E+00 rms(broyden)= 0.39035E+00 rms(prec ) = 0.40459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 16.0340 1.9199 1.9199 2.0800 1.8079 1.8079 0.9910 0.9910 0.7002 0.7002 0.6746 0.6746 0.5127 0.1157 0.3843 0.3469 0.3148 0.3148 0.2987 0.2503 0.2464 0.2058 0.1999 0.1782 0.1863 0.0240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05764101 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404344.98914309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28113258 PAW double counting = 60945.64152233 -59322.26049847 entropy T*S EENTRO = 0.01800206 eigenvalues EBANDS = -2343.80168860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99560032 eV energy without entropy = -413.01360238 energy(sigma->0) = -413.00160100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) :-0.4188982E-01 (-0.1023059E-02) number of electron 674.0000009 magnetization 7.8969541 augmentation part 199.8428195 magnetization 6.7318404 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.258544 electrons x Angstroem Tr[quadrupol] -14442.955993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001956 eV added-field ion interaction -5.233880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35173E+00 rms(broyden)= 0.35173E+00 rms(prec ) = 0.36780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 15.9850 2.0714 2.0714 2.0278 1.8020 1.8020 0.9952 0.9952 0.6129 0.6129 0.6895 0.6895 0.6663 0.6663 0.5257 0.1157 0.3930 0.3473 0.3134 0.3134 0.2950 0.2502 0.2477 0.2057 0.1999 0.1789 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41645660 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404343.97193250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21542860 PAW double counting = 60946.38793973 -59323.08146577 entropy T*S EENTRO = 0.01692143 eigenvalues EBANDS = -2347.07827009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.03749013 eV energy without entropy = -413.05441156 energy(sigma->0) = -413.04313061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.3580751E-01 (-0.1124113E-02) number of electron 674.0000009 magnetization 6.7737952 augmentation part 199.8747749 magnetization 5.6457735 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.235072 electrons x Angstroem Tr[quadrupol] -14442.815904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001617 eV added-field ion interaction -3.355978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34317E+00 rms(broyden)= 0.34317E+00 rms(prec ) = 0.35175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 17.9576 2.2717 2.2717 1.9231 1.9231 1.7136 1.0350 1.0350 0.9943 0.9943 0.6864 0.6864 0.6473 0.6473 0.4774 0.4774 0.1157 0.3531 0.3133 0.3133 0.2967 0.2513 0.2464 0.2369 0.2057 0.2000 0.1789 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29469749 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404335.86260259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11892773 PAW double counting = 60960.61143035 -59337.55552615 entropy T*S EENTRO = 0.01737119 eigenvalues EBANDS = -2356.75502751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.07329764 eV energy without entropy = -413.09066883 energy(sigma->0) = -413.07908804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) :-0.3322841E+00 (-0.4399812E-02) number of electron 674.0000009 magnetization 4.6826643 augmentation part 199.9718280 magnetization 3.7372840 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.165387 electrons x Angstroem Tr[quadrupol] -14442.373410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000800 eV added-field ion interaction -8.282565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29254E+00 rms(broyden)= 0.29253E+00 rms(prec ) = 0.31009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 20.0170 2.1398 2.1398 2.1191 2.1191 1.4778 1.2244 1.2244 1.0043 1.0043 0.6988 0.6988 0.6050 0.6050 0.5163 0.5163 0.1157 0.3545 0.3350 0.3128 0.3128 0.2947 0.2492 0.2492 0.2057 0.1999 0.1787 0.1856 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.36892687 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404314.30909725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58165688 PAW double counting = 60987.20461467 -59364.85887181 entropy T*S EENTRO = 0.01441702 eigenvalues EBANDS = -2372.46465993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40558170 eV energy without entropy = -413.41999872 energy(sigma->0) = -413.41038738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.2010096E+00 (-0.2767034E-02) number of electron 674.0000009 magnetization 2.8620263 augmentation part 200.0331913 magnetization 2.1901320 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.162715 electrons x Angstroem Tr[quadrupol] -14442.169175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000775 eV added-field ion interaction -10.576195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16514E+00 rms(broyden)= 0.16514E+00 rms(prec ) = 0.17098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 21.7518 2.5041 2.5041 1.7606 1.7606 1.5395 1.4241 1.4241 1.0045 1.0045 0.7239 0.7239 0.6315 0.6315 0.5152 0.5152 0.4998 0.1157 0.3569 0.3108 0.3108 0.3083 0.2779 0.2494 0.2478 0.2057 0.1999 0.1851 0.1788 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.07532289 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404298.63966590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19794288 PAW double counting = 60995.80005007 -59373.89231245 entropy T*S EENTRO = 0.00512333 eigenvalues EBANDS = -2385.21048394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60659127 eV energy without entropy = -413.61171460 energy(sigma->0) = -413.60829905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.1503955E+00 (-0.1644325E-02) number of electron 674.0000009 magnetization 2.6617904 augmentation part 200.0653040 magnetization 2.3102826 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.177723 electrons x Angstroem Tr[quadrupol] -14441.729965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000924 eV added-field ion interaction -12.612194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12179E+00 rms(broyden)= 0.12179E+00 rms(prec ) = 0.14291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 22.1037 2.5208 2.5208 1.8344 1.8344 1.6437 1.4153 1.4153 1.0086 1.0086 0.7240 0.7240 0.6149 0.6149 0.5518 0.5387 0.5387 0.1157 0.4121 0.3571 0.3122 0.3122 0.3005 0.2806 0.2486 0.2486 0.2057 0.1999 0.1850 0.1789 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.03917412 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404280.34382887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93417163 PAW double counting = 60993.17623968 -59371.41145070 entropy T*S EENTRO = -0.00019788 eigenvalues EBANDS = -2401.20852662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75698679 eV energy without entropy = -413.75678891 energy(sigma->0) = -413.75692083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.7684681E-01 (-0.7251330E-03) number of electron 674.0000009 magnetization 2.2609041 augmentation part 200.0691816 magnetization 1.9395050 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.158679 electrons x Angstroem Tr[quadrupol] -14441.384615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction -11.260751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87184E-01 rms(broyden)= 0.87182E-01 rms(prec ) = 0.92820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 22.2747 2.6116 2.6116 1.9713 1.9713 1.5990 1.4275 1.4275 0.9617 0.9617 0.7755 0.7755 0.6977 0.6977 0.5899 0.5899 0.5465 0.5465 0.1157 0.3600 0.3600 0.3125 0.3125 0.2992 0.2678 0.2489 0.2481 0.2057 0.1999 0.1850 0.1789 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.39080476 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404267.83401960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82662359 PAW double counting = 60990.52885981 -59368.67878191 entropy T*S EENTRO = 0.00065225 eigenvalues EBANDS = -2415.12540435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83383360 eV energy without entropy = -413.83448585 energy(sigma->0) = -413.83405102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) :-0.1867423E+00 (-0.9509194E-03) number of electron 674.0000009 magnetization 1.7195760 augmentation part 200.0815302 magnetization 1.4693391 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.113152 electrons x Angstroem Tr[quadrupol] -14440.794849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -8.029906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83112E-01 rms(broyden)= 0.83110E-01 rms(prec ) = 0.90904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 22.4312 2.8281 2.8281 1.9129 1.9129 1.4591 1.4591 1.5034 1.0395 0.9353 0.9353 0.8123 0.7024 0.7024 0.5904 0.5904 0.5311 0.5311 0.1157 0.3885 0.3885 0.3286 0.3130 0.3130 0.2932 0.2666 0.2485 0.2485 0.2057 0.1999 0.1850 0.1789 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.62201221 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404247.93227800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56260509 PAW double counting = 60998.74960546 -59376.95629056 entropy T*S EENTRO = 0.00032679 eigenvalues EBANDS = -2438.12398874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02057590 eV energy without entropy = -414.02090269 energy(sigma->0) = -414.02068483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) :-0.7860861E-01 (-0.9803359E-03) number of electron 674.0000009 magnetization 1.1768247 augmentation part 200.0989850 magnetization 1.0195914 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.087072 electrons x Angstroem Tr[quadrupol] -14440.185058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -3.581194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56903E-01 rms(broyden)= 0.56901E-01 rms(prec ) = 0.59784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 22.8250 2.9605 2.9605 1.8218 1.8218 1.4906 1.4906 1.5829 1.5829 1.0013 1.0013 0.8083 0.7105 0.7105 0.6488 0.6488 0.5389 0.5132 0.5132 0.1157 0.3802 0.3561 0.3129 0.3129 0.2990 0.2752 0.2503 0.2482 0.2482 0.2057 0.1999 0.1850 0.1789 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07087678 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404225.01397141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38154574 PAW double counting = 61008.37103269 -59386.68117705 entropy T*S EENTRO = -0.00094290 eigenvalues EBANDS = -2465.28398021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09918451 eV energy without entropy = -414.09824161 energy(sigma->0) = -414.09887021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11940 total energy-change (2. order) :-0.1190700E+00 (-0.1301666E-02) number of electron 674.0000009 magnetization 0.9939040 augmentation part 200.1192042 magnetization 0.9213841 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.023491 electrons x Angstroem Tr[quadrupol] -14439.170721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.106340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65236E-01 rms(broyden)= 0.65233E-01 rms(prec ) = 0.79666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 22.9903 2.9144 2.9144 2.2642 1.7210 1.7210 1.5003 1.5003 1.6047 1.0333 1.0333 0.8279 0.7097 0.7097 0.6634 0.6634 0.5350 0.5350 0.5490 0.4181 0.1157 0.3554 0.3367 0.3124 0.3124 0.3000 0.2723 0.2487 0.2487 0.2401 0.2057 0.1999 0.1850 0.1789 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54593612 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404196.73649589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15346233 PAW double counting = 61010.59997635 -59388.92998828 entropy T*S EENTRO = -0.00110742 eigenvalues EBANDS = -2495.90746957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21825451 eV energy without entropy = -414.21714708 energy(sigma->0) = -414.21788536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.2436523E-01 (-0.7355055E-03) number of electron 674.0000009 magnetization 0.8532220 augmentation part 200.1303662 magnetization 0.7972658 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.016514 electrons x Angstroem Tr[quadrupol] -14438.306856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.531378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63342E-01 rms(broyden)= 0.63340E-01 rms(prec ) = 0.77926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 23.1711 3.8921 2.6816 2.6816 1.7351 1.7351 1.4984 1.4984 1.4275 1.0554 1.0554 0.8578 0.7100 0.7100 0.6386 0.6386 0.6359 0.5568 0.5568 0.5525 0.1157 0.3629 0.3606 0.3128 0.3128 0.3004 0.2763 0.2481 0.2481 0.2529 0.2057 0.1789 0.1850 0.1724 0.1999 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18366236 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404175.93379085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06680626 PAW double counting = 61011.34759904 -59389.66047225 entropy T*S EENTRO = -0.00127760 eigenvalues EBANDS = -2518.30257855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24261974 eV energy without entropy = -414.24134214 energy(sigma->0) = -414.24219387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.8484213E-01 (-0.8137895E-03) number of electron 674.0000009 magnetization 0.5940172 augmentation part 200.1385760 magnetization 0.5406994 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056990 electrons x Angstroem Tr[quadrupol] -14437.422742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 2.173910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50394E-01 rms(broyden)= 0.50393E-01 rms(prec ) = 0.59481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 23.4121 5.1126 2.7184 2.7184 1.8301 1.8301 1.4861 1.4861 1.1817 1.1817 1.0482 1.0482 0.8439 0.7116 0.7116 0.6333 0.6333 0.5621 0.5342 0.5342 0.1157 0.3913 0.3562 0.3381 0.3126 0.3126 0.2985 0.2734 0.2486 0.2486 0.2444 0.2057 0.1999 0.1850 0.1789 0.1724 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82610772 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404155.64952002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.93354995 PAW double counting = 61011.25694176 -59389.52954937 entropy T*S EENTRO = -0.00140325 eigenvalues EBANDS = -2540.22102051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32746187 eV energy without entropy = -414.32605862 energy(sigma->0) = -414.32699412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12497 total energy-change (2. order) :-0.1354918E+00 (-0.1429091E-02) number of electron 674.0000009 magnetization 0.1878496 augmentation part 200.1479388 magnetization 0.1433994 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.106789 electrons x Angstroem Tr[quadrupol] -14436.087184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction 3.754881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30286E-01 rms(broyden)= 0.30283E-01 rms(prec ) = 0.31758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4998 23.7149 6.3082 2.7082 2.7082 1.9136 1.9136 1.4803 1.4803 1.3104 1.3104 1.0335 1.0335 0.9116 0.7151 0.7151 0.6573 0.6573 0.6116 0.5385 0.5385 0.5259 0.1157 0.3628 0.3628 0.3128 0.3128 0.3210 0.2981 0.2725 0.2485 0.2485 0.2432 0.2057 0.1999 0.1850 0.1789 0.1724 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40683969 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404127.51480653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74547912 PAW double counting = 61011.37936676 -59389.59094610 entropy T*S EENTRO = -0.00149267 eigenvalues EBANDS = -2569.94482582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46295370 eV energy without entropy = -414.46146104 energy(sigma->0) = -414.46245615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.6131848E-01 (-0.5633449E-03) number of electron 674.0000009 magnetization 0.0063349 augmentation part 200.1493838 magnetization 0.0149858 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.122745 electrons x Angstroem Tr[quadrupol] -14435.488133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction 3.949716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26878E-01 rms(broyden)= 0.26877E-01 rms(prec ) = 0.28729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 23.8164 7.6921 2.6666 2.6666 1.9026 1.9026 1.4816 1.4816 1.5765 1.3125 1.0308 1.0308 1.0125 0.7159 0.7159 0.6567 0.6567 0.6659 0.5407 0.5407 0.5683 0.1157 0.3799 0.3799 0.3600 0.3129 0.3129 0.3026 0.2914 0.2701 0.2485 0.2485 0.2427 0.2057 0.1999 0.1850 0.1789 0.1724 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60156756 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404115.53819511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67025241 PAW double counting = 61012.77011210 -59390.97342637 entropy T*S EENTRO = -0.00128108 eigenvalues EBANDS = -2582.11073356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52427218 eV energy without entropy = -414.52299111 energy(sigma->0) = -414.52384516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.3796846E-01 (-0.2600443E-03) number of electron 674.0000009 magnetization 0.0455535 augmentation part 200.1495405 magnetization 0.0745724 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.132071 electrons x Angstroem Tr[quadrupol] -14435.094201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction 3.855746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24995E-01 rms(broyden)= 0.24994E-01 rms(prec ) = 0.26561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 23.7752 8.8443 2.6450 2.6450 1.8865 1.8865 1.9237 1.4824 1.4824 1.0407 1.0407 1.1022 1.1022 0.7144 0.7144 0.7205 0.7205 0.6418 0.6418 0.5351 0.5351 0.5210 0.1157 0.3782 0.3624 0.3127 0.3127 0.3254 0.3005 0.2740 0.2629 0.2485 0.2485 0.2420 0.2057 0.1999 0.1850 0.1789 0.1724 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50752839 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404108.65517117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.63022845 PAW double counting = 61017.86319706 -59396.09861043 entropy T*S EENTRO = -0.00133343 eigenvalues EBANDS = -2588.86551137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56224064 eV energy without entropy = -414.56090722 energy(sigma->0) = -414.56179617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.4446386E-01 (-0.1245861E-03) number of electron 674.0000009 magnetization 0.0568330 augmentation part 200.1494170 magnetization 0.0720224 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.138168 electrons x Angstroem Tr[quadrupol] -14434.810259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000558 eV added-field ion interaction 4.033743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22446E-01 rms(broyden)= 0.22446E-01 rms(prec ) = 0.24917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 23.8661 9.7889 2.7925 2.7925 2.1312 1.8627 1.8627 1.4827 1.4827 1.1782 1.0476 1.0476 1.0931 1.0931 0.7139 0.7139 0.7870 0.6441 0.6441 0.5349 0.5349 0.5460 0.4285 0.1157 0.3644 0.3644 0.3129 0.3129 0.3220 0.2981 0.2736 0.2057 0.1999 0.2521 0.2484 0.2484 0.2409 0.1850 0.1789 0.1724 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68547687 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404104.20457832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.58616766 PAW double counting = 61023.07835487 -59401.35325324 entropy T*S EENTRO = -0.00140501 eigenvalues EBANDS = -2593.45489919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60670451 eV energy without entropy = -414.60529950 energy(sigma->0) = -414.60623617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.5329199E-01 (-0.1037383E-03) number of electron 674.0000009 magnetization -0.0421701 augmentation part 200.1456060 magnetization -0.0369762 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.128930 electrons x Angstroem Tr[quadrupol] -14434.676217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction 3.379366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16830E-01 rms(broyden)= 0.16830E-01 rms(prec ) = 0.19680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 24.0164 10.2113 2.9743 2.9743 2.1703 1.8515 1.8515 1.4820 1.4820 1.4067 1.1198 1.1198 1.0267 1.0267 0.8205 0.7137 0.7137 0.6465 0.6465 0.5389 0.5389 0.5345 0.4848 0.1157 0.3870 0.3870 0.3574 0.3128 0.3128 0.3113 0.2994 0.2728 0.2057 0.1999 0.2513 0.2481 0.2481 0.2415 0.1850 0.1789 0.1724 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.03117235 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404104.22891848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54758925 PAW double counting = 61023.99898717 -59402.28547288 entropy T*S EENTRO = -0.00140432 eigenvalues EBANDS = -2592.77938144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65999650 eV energy without entropy = -414.65859218 energy(sigma->0) = -414.65952839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10674 total energy-change (2. order) :-0.3159862E-01 (-0.3460569E-04) number of electron 674.0000009 magnetization -0.0861953 augmentation part 200.1417491 magnetization -0.0661679 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.115421 electrons x Angstroem Tr[quadrupol] -14434.739357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction 3.025305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10897E-01 rms(broyden)= 0.10896E-01 rms(prec ) = 0.12370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5616 24.0242 10.7091 3.1128 3.1128 2.0270 2.0270 1.8646 1.8646 1.4805 1.4805 1.0289 1.0289 1.0704 1.0411 1.0411 0.7132 0.7132 0.6449 0.6449 0.5837 0.5837 0.5406 0.5406 0.4724 0.1157 0.3763 0.3620 0.3397 0.3128 0.3128 0.3109 0.2966 0.2732 0.1999 0.2057 0.2501 0.2483 0.2483 0.2407 0.1850 0.1789 0.1724 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67720741 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404106.94125023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.52983839 PAW double counting = 61021.36393677 -59399.63864776 entropy T*S EENTRO = -0.00128397 eigenvalues EBANDS = -2589.73882758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69159512 eV energy without entropy = -414.69031115 energy(sigma->0) = -414.69116713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.2102825E-01 (-0.2367645E-04) number of electron 674.0000009 magnetization -0.0649495 augmentation part 200.1379831 magnetization -0.0378653 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.104437 electrons x Angstroem Tr[quadrupol] -14434.785094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 2.737390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94427E-02 rms(broyden)= 0.94421E-02 rms(prec ) = 0.10620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 23.9508 11.1176 3.1559 3.1559 2.2541 2.2541 1.8781 1.8781 1.4800 1.4800 1.1860 1.0280 1.0280 1.0587 1.0587 0.7141 0.7141 0.6492 0.6492 0.6052 0.6052 0.5376 0.5376 0.4991 0.1157 0.4007 0.3652 0.3652 0.3128 0.3128 0.3216 0.2981 0.2847 0.2717 0.2057 0.1999 0.2505 0.2480 0.2480 0.2409 0.1850 0.1789 0.1724 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38936318 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404109.26823793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.52108568 PAW double counting = 61019.49453314 -59397.75751138 entropy T*S EENTRO = -0.00123872 eigenvalues EBANDS = -2587.14804920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71262337 eV energy without entropy = -414.71138465 energy(sigma->0) = -414.71221046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) :-0.9117589E-02 (-0.1545471E-04) number of electron 674.0000009 magnetization -0.0862888 augmentation part 200.1350509 magnetization -0.0634729 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.096488 electrons x Angstroem Tr[quadrupol] -14434.813026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 2.529028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68753E-02 rms(broyden)= 0.68748E-02 rms(prec ) = 0.84194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 24.2198 10.9197 2.7757 2.5283 2.2118 1.8807 1.8807 1.6368 1.3530 1.3530 0.8866 0.8866 0.8281 0.8281 0.7303 0.7303 0.6672 0.6108 0.6108 0.5282 0.5282 0.4078 0.3616 0.3606 0.3155 0.1620 0.1682 0.1741 0.1887 0.1791 0.2001 0.2058 0.2976 0.2880 0.2765 0.2646 0.2435 0.2495 0.2495 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18104834 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404111.07444568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.52182374 PAW double counting = 61018.64324062 -59396.89831026 entropy T*S EENTRO = -0.00121804 eigenvalues EBANDS = -2585.15131153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72174096 eV energy without entropy = -414.72052292 energy(sigma->0) = -414.72133495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.2542743E-02 (-0.1535576E-04) number of electron 674.0000009 magnetization -0.0739228 augmentation part 200.1310577 magnetization -0.0481884 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.083357 electrons x Angstroem Tr[quadrupol] -14434.918056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction 2.184865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68274E-02 rms(broyden)= 0.68265E-02 rms(prec ) = 0.85679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 24.1590 11.2816 2.7133 2.7133 2.2858 1.8781 1.8781 1.7076 1.3524 1.3524 1.0666 0.8883 0.8883 0.8352 0.8352 0.7083 0.6482 0.6093 0.6093 0.5438 0.5149 0.4276 0.3907 0.3632 0.3338 0.1618 0.1682 0.1741 0.1887 0.1791 0.2001 0.2058 0.3070 0.2979 0.2875 0.2765 0.2564 0.2434 0.2497 0.2497 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83695384 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404114.50295832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53406997 PAW double counting = 61016.00519847 -59394.23860743 entropy T*S EENTRO = -0.00115617 eigenvalues EBANDS = -2581.41521591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72428370 eV energy without entropy = -414.72312753 energy(sigma->0) = -414.72389831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8523 total energy-change (2. order) :-0.1851421E-02 (-0.4265753E-05) number of electron 674.0000009 magnetization -0.0541288 augmentation part 200.1303215 magnetization -0.0314865 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.078710 electrons x Angstroem Tr[quadrupol] -14435.106522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 5.116030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49070E-02 rms(broyden)= 0.49066E-02 rms(prec ) = 0.61442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 24.1547 11.5662 3.0300 2.7011 2.3272 1.8798 1.8798 1.7208 1.3409 1.3409 1.4249 0.9014 0.9014 0.8173 0.8173 0.6880 0.6880 0.6615 0.6029 0.6029 0.5478 0.4842 0.4065 0.3778 0.3627 0.3194 0.1623 0.1682 0.1741 0.1788 0.1892 0.2002 0.2058 0.2978 0.2963 0.2866 0.2761 0.2428 0.2508 0.2508 0.2492 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76814166 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404115.70804399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53522123 PAW double counting = 61016.07999143 -59394.31530414 entropy T*S EENTRO = -0.00116542 eigenvalues EBANDS = -2583.14240774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72613512 eV energy without entropy = -414.72496971 energy(sigma->0) = -414.72574665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7780 total energy-change (2. order) :-0.8525974E-03 (-0.2923403E-05) number of electron 674.0000009 magnetization -0.0498489 augmentation part 200.1295384 magnetization -0.0329943 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.072966 electrons x Angstroem Tr[quadrupol] -14435.208946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction 6.048895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49701E-02 rms(broyden)= 0.49699E-02 rms(prec ) = 0.68602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5615 24.1630 11.6192 3.3187 2.6886 1.8639 1.8639 2.1544 1.8381 1.3669 1.3669 1.4977 0.8873 0.8873 0.8226 0.8226 0.7620 0.7620 0.6644 0.6020 0.6020 0.5234 0.5234 0.4605 0.3895 0.3598 0.3598 0.1534 0.3186 0.1671 0.1735 0.1791 0.1876 0.2000 0.2058 0.2980 0.2899 0.2899 0.2743 0.2413 0.2506 0.2506 0.2468 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70103149 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404116.95557873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53794103 PAW double counting = 61015.96493076 -59394.20044028 entropy T*S EENTRO = -0.00119832 eigenvalues EBANDS = -2582.83110552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72698772 eV energy without entropy = -414.72578940 energy(sigma->0) = -414.72658828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6653 total energy-change (2. order) :-0.3919750E-03 (-0.1247866E-05) number of electron 674.0000009 magnetization -0.0503396 augmentation part 200.1294476 magnetization -0.0354563 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.069529 electrons x Angstroem Tr[quadrupol] -14435.272670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 6.386272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35493E-02 rms(broyden)= 0.35491E-02 rms(prec ) = 0.47364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5560 24.1741 11.6401 3.6239 2.6841 1.8451 1.8451 2.0054 2.0054 1.4152 1.4152 1.3256 1.3256 0.8839 0.8839 0.8189 0.8189 0.7779 0.6507 0.6507 0.5970 0.5970 0.5568 0.4377 0.4377 0.3934 0.3635 0.1528 0.3339 0.3161 0.1670 0.1732 0.1789 0.1876 0.2001 0.2058 0.2967 0.2892 0.2831 0.2722 0.2408 0.2504 0.2504 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03842284 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404117.85480978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53975276 PAW double counting = 61015.60659822 -59393.84162320 entropy T*S EENTRO = -0.00118887 eigenvalues EBANDS = -2582.27196351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72737970 eV energy without entropy = -414.72619083 energy(sigma->0) = -414.72698341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6501 total energy-change (2. order) :-0.1787833E-03 (-0.1009944E-05) number of electron 674.0000009 magnetization -0.0282387 augmentation part 200.1297308 magnetization -0.0144556 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.066717 electrons x Angstroem Tr[quadrupol] -14435.321660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 6.327094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25076E-02 rms(broyden)= 0.25072E-02 rms(prec ) = 0.25982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 16.1164 9.7438 3.2951 2.5805 2.2019 1.8710 1.8710 1.3939 1.3939 1.1358 1.1358 1.2144 0.8408 0.7031 0.7031 0.7219 0.6280 0.6280 0.5646 0.5646 0.1087 0.3968 0.3809 0.3772 0.3540 0.1666 0.1786 0.1725 0.1860 0.2032 0.3243 0.3087 0.2955 0.2776 0.2716 0.2400 0.2432 0.2486 0.2486 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97925606 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404118.78011666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54135960 PAW double counting = 61015.03737230 -59393.27117295 entropy T*S EENTRO = -0.00116869 eigenvalues EBANDS = -2581.29051998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72755848 eV energy without entropy = -414.72638979 energy(sigma->0) = -414.72716892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6228 total energy-change (2. order) : 0.2764244E-03 (-0.5578477E-06) number of electron 674.0000009 magnetization -0.0080823 augmentation part 200.1301901 magnetization 0.0008228 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.066287 electrons x Angstroem Tr[quadrupol] -14435.329992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 6.286258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17017E-02 rms(broyden)= 0.17013E-02 rms(prec ) = 0.18855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 16.8074 11.0125 3.4661 2.6568 2.1922 1.7960 1.7960 1.3153 1.3153 1.4309 1.4309 1.2458 0.6832 0.6832 0.8161 0.7263 0.6768 0.6194 0.5677 0.5677 0.4477 0.1150 0.3938 0.3938 0.3571 0.3571 0.1666 0.1785 0.1726 0.1859 0.2035 0.3243 0.3061 0.2956 0.2754 0.2708 0.2400 0.2431 0.2481 0.2481 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93842225 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404118.96986133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54231886 PAW double counting = 61014.93711654 -59393.17077839 entropy T*S EENTRO = -0.00116525 eigenvalues EBANDS = -2581.06076658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72728206 eV energy without entropy = -414.72611681 energy(sigma->0) = -414.72689364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6332 total energy-change (2. order) :-0.1523962E-03 (-0.4605898E-06) number of electron 674.0000009 magnetization -0.0040046 augmentation part 200.1298338 magnetization -0.0001279 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.064519 electrons x Angstroem Tr[quadrupol] -14435.347056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 6.118639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84208E-03 rms(broyden)= 0.84130E-03 rms(prec ) = 0.10063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 16.7478 11.2900 3.5139 2.6213 2.2549 1.5445 1.5445 1.6337 1.6337 1.4220 1.4220 1.3328 0.8334 0.8334 0.6979 0.6979 0.6595 0.6297 0.6297 0.5685 0.5685 0.1145 0.3945 0.3945 0.3689 0.3542 0.1666 0.1725 0.1786 0.1859 0.2035 0.3280 0.3103 0.2981 0.2876 0.2751 0.2397 0.2423 0.2477 0.2477 0.2494 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.77080937 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404119.54840057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54394964 PAW double counting = 61014.97799781 -59393.21132592 entropy T*S EENTRO = -0.00117550 eigenvalues EBANDS = -2580.31672114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72743445 eV energy without entropy = -414.72625896 energy(sigma->0) = -414.72704262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5869 total energy-change (2. order) :-0.1732257E-03 (-0.3130150E-06) number of electron 674.0000009 magnetization -0.0035651 augmentation part 200.1297658 magnetization -0.0012952 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.063267 electrons x Angstroem Tr[quadrupol] -14435.350725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 5.811150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70922E-03 rms(broyden)= 0.70833E-03 rms(prec ) = 0.89050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 16.7714 11.3063 3.5844 2.6100 2.2753 1.6551 1.6551 1.6274 1.6274 1.4668 1.4655 1.4655 0.8703 0.8703 0.7593 0.7593 0.6533 0.6533 0.6540 0.5705 0.5705 0.1151 0.4342 0.3976 0.3734 0.3734 0.3451 0.1666 0.1725 0.1787 0.1859 0.2028 0.3230 0.3102 0.2948 0.2845 0.2738 0.2668 0.2388 0.2420 0.2474 0.2474 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.46332552 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404119.95348213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54470208 PAW double counting = 61014.89900621 -59393.13180001 entropy T*S EENTRO = -0.00118198 eigenvalues EBANDS = -2579.60560922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72760768 eV energy without entropy = -414.72642569 energy(sigma->0) = -414.72721368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5097 total energy-change (2. order) :-0.1864061E-03 (-0.2731976E-06) number of electron 674.0000009 magnetization -0.0033636 augmentation part 200.1298458 magnetization -0.0016292 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.062116 electrons x Angstroem Tr[quadrupol] -14435.353808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 5.520117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56528E-03 rms(broyden)= 0.56417E-03 rms(prec ) = 0.70385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 16.8056 11.3079 3.9620 2.6118 2.2411 1.7237 1.7237 1.8318 1.8318 1.5426 1.4142 1.4142 0.9561 0.9561 0.7154 0.7154 0.6790 0.6790 0.6544 0.6544 0.5505 0.5505 0.1156 0.4102 0.3898 0.3689 0.3593 0.1666 0.1725 0.1787 0.1859 0.2028 0.3333 0.3177 0.3066 0.2955 0.2727 0.2777 0.2369 0.2595 0.2413 0.2474 0.2474 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.17229653 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404120.30818056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54518407 PAW double counting = 61014.85544063 -59393.08852178 entropy T*S EENTRO = -0.00117931 eigenvalues EBANDS = -2578.96026552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72779408 eV energy without entropy = -414.72661478 energy(sigma->0) = -414.72740098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4706 total energy-change (2. order) :-0.1666475E-03 (-0.2352172E-06) number of electron 674.0000009 magnetization -0.0022842 augmentation part 200.1298980 magnetization -0.0008479 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.061232 electrons x Angstroem Tr[quadrupol] -14435.346335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 5.076134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37877E-03 rms(broyden)= 0.37712E-03 rms(prec ) = 0.42032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 13.3119 7.6788 4.1959 2.3842 2.3842 2.1517 2.1517 1.6502 1.2151 1.2151 1.2219 1.2219 0.7296 0.7296 0.7614 0.7614 0.6833 0.6833 0.5697 0.1039 0.4642 0.4220 0.3972 0.3733 0.3733 0.1665 0.1726 0.1786 0.1858 0.3268 0.3117 0.3045 0.2898 0.2757 0.2712 0.2397 0.2418 0.2535 0.2485 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.72831638 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404120.62511288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54563568 PAW double counting = 61014.87229758 -59393.10601861 entropy T*S EENTRO = -0.00117465 eigenvalues EBANDS = -2578.19933608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72796073 eV energy without entropy = -414.72678608 energy(sigma->0) = -414.72756918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5103 total energy-change (2. order) :-0.1261669E-03 (-0.2331350E-06) number of electron 674.0000009 magnetization -0.0019795 augmentation part 200.1298998 magnetization -0.0009275 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.062546 electrons x Angstroem Tr[quadrupol] -14435.193807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 2.012616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14822E-02 rms(broyden)= 0.14817E-02 rms(prec ) = 0.21874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 13.3435 7.7376 4.1426 2.5080 2.5080 2.1579 2.1579 1.5293 1.5293 1.1855 1.1855 1.0340 1.0340 0.7478 0.7478 0.7078 0.7078 0.6871 0.5656 0.5656 0.0412 0.4622 0.4042 0.4042 0.3718 0.3718 0.1665 0.1725 0.1786 0.1850 0.3280 0.3103 0.3034 0.2819 0.2753 0.2701 0.2397 0.2411 0.2535 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66479364 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404120.83091700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54597247 PAW double counting = 61014.92497671 -59393.15907135 entropy T*S EENTRO = -0.00116558 eigenvalues EBANDS = -2574.93010764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72808690 eV energy without entropy = -414.72692132 energy(sigma->0) = -414.72769837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2717 total energy-change (2. order) :-0.1173584E-04 (-0.2642010E-07) number of electron 674.0000009 magnetization -0.0023614 augmentation part 200.1298860 magnetization -0.0014446 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.063172 electrons x Angstroem Tr[quadrupol] -14435.117226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 0.524905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13722E-02 rms(broyden)= 0.13717E-02 rms(prec ) = 0.20486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 13.4417 8.0150 4.0961 2.7343 2.7343 2.0704 2.0704 1.2236 1.2236 1.5742 1.5742 1.1319 1.1319 0.7271 0.7271 0.7328 0.7022 0.7022 0.6382 0.0464 0.5696 0.4935 0.4756 0.4120 0.1665 0.1725 0.1785 0.1851 0.3740 0.3740 0.3552 0.3267 0.3103 0.2987 0.2822 0.2753 0.2703 0.2396 0.2410 0.2535 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17708034 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404120.82799879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54596870 PAW double counting = 61014.94557005 -59393.17965735 entropy T*S EENTRO = -0.00116684 eigenvalues EBANDS = -2573.44532659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72809863 eV energy without entropy = -414.72693180 energy(sigma->0) = -414.72770969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2862 total energy-change (2. order) :-0.2968829E-04 (-0.2902253E-07) number of electron 674.0000009 magnetization -0.0014154 augmentation part 200.1298489 magnetization -0.0005533 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.062623 electrons x Angstroem Tr[quadrupol] -14435.081501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -0.227037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26883E-03 rms(broyden)= 0.26628E-03 rms(prec ) = 0.29323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 13.4880 8.2118 4.2687 2.7708 2.7708 2.1361 2.1361 1.6127 1.6127 1.2413 1.2413 1.1643 1.0439 1.0439 0.7142 0.7142 0.7041 0.7041 0.0167 0.6217 0.5686 0.5094 0.5094 0.4187 0.4187 0.3731 0.3686 0.1665 0.1725 0.1785 0.1851 0.3394 0.3182 0.3097 0.2843 0.2789 0.2686 0.2658 0.2368 0.2412 0.2528 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42514126 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404120.86739952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54597775 PAW double counting = 61014.93633696 -59393.17038982 entropy T*S EENTRO = -0.00117567 eigenvalues EBANDS = -2572.65405114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72812832 eV energy without entropy = -414.72695266 energy(sigma->0) = -414.72773643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4646 total energy-change (2. order) :-0.8189215E-04 (-0.1428440E-06) number of electron 674.0000009 magnetization -0.0032111 augmentation part 200.1297419 magnetization -0.0025741 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.061523 electrons x Angstroem Tr[quadrupol] -14435.078313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -0.406607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12070E-02 rms(broyden)= 0.12064E-02 rms(prec ) = 0.17611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 13.4397 8.1715 4.4865 2.7514 2.7514 2.0692 2.0692 1.3197 1.3197 1.6641 1.6641 1.2168 1.0933 1.0933 0.7158 0.7158 0.7054 0.7054 0.0107 0.6356 0.5739 0.5363 0.5363 0.4525 0.4164 0.3773 0.3773 0.1665 0.1725 0.1784 0.1875 0.1848 0.3475 0.3260 0.2991 0.3109 0.2845 0.2729 0.2719 0.2410 0.2434 0.2477 0.2492 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24557473 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404120.98802993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54614040 PAW double counting = 61014.96068370 -59393.19493059 entropy T*S EENTRO = -0.00118245 eigenvalues EBANDS = -2572.35389792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72821021 eV energy without entropy = -414.72702776 energy(sigma->0) = -414.72781606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) :-0.5451985E-04 (-0.2117525E-07) number of electron 674.0000009 magnetization -0.0017480 augmentation part 200.1297421 magnetization -0.0006941 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.060955 electrons x Angstroem Tr[quadrupol] -14435.083488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -0.402853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12531E-02 rms(broyden)= 0.12526E-02 rms(prec ) = 0.18441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 13.0191 8.0169 4.4170 2.8757 2.8757 1.8026 1.8026 1.6830 1.6830 1.2353 0.7124 0.7124 0.8473 0.8473 0.0115 0.5555 0.5555 0.7029 0.7029 0.6471 0.5844 0.4796 0.4050 0.1665 0.1725 0.1866 0.1831 0.3788 0.3493 0.3493 0.3236 0.3088 0.2898 0.2824 0.2716 0.2587 0.2417 0.2430 0.2527 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24933099 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404121.07328401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54615947 PAW double counting = 61014.95405552 -59393.18849380 entropy T*S EENTRO = -0.00118327 eigenvalues EBANDS = -2572.27228148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72826473 eV energy without entropy = -414.72708146 energy(sigma->0) = -414.72787031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) :-0.1197907E-04 (-0.1199955E-07) number of electron 674.0000009 magnetization -0.0006949 augmentation part 200.1297498 magnetization -0.0000697 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.060663 electrons x Angstroem Tr[quadrupol] -14435.087794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -0.400929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93800E-03 rms(broyden)= 0.93735E-03 rms(prec ) = 0.13826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 13.1589 8.7951 4.7632 3.0768 2.7388 1.8439 1.8439 1.7456 1.7456 1.4015 1.0038 0.8614 0.7272 0.7272 0.7058 0.7058 0.0121 0.5222 0.5222 0.6273 0.5847 0.5078 0.4759 0.4363 0.3787 0.3593 0.1665 0.1852 0.1776 0.1725 0.3274 0.3158 0.3090 0.2936 0.2823 0.2716 0.2575 0.2418 0.2429 0.2527 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25125632 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404121.14624714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54626171 PAW double counting = 61014.95833877 -59393.19284552 entropy T*S EENTRO = -0.00118109 eigenvalues EBANDS = -2572.20129161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72827671 eV energy without entropy = -414.72709562 energy(sigma->0) = -414.72788302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3042 total energy-change (2. order) :-0.3059961E-04 (-0.3782728E-07) number of electron 674.0000009 magnetization -0.0009775 augmentation part 200.1297486 magnetization -0.0006372 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.060148 electrons x Angstroem Tr[quadrupol] -14435.102354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -0.218061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73834E-03 rms(broyden)= 0.73750E-03 rms(prec ) = 0.10908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 13.1850 8.9142 5.0281 3.3243 2.7254 1.8081 1.8081 1.8657 1.8657 1.4561 1.0473 0.7665 0.7665 0.8613 0.0129 0.7541 0.7039 0.7039 0.5051 0.5051 0.5938 0.5938 0.4857 0.4516 0.3838 0.3777 0.1665 0.1852 0.1791 0.1725 0.3251 0.3251 0.3157 0.3092 0.2829 0.2760 0.2714 0.2559 0.2529 0.2410 0.2469 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43412530 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404121.23732904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54639441 PAW double counting = 61014.96183315 -59393.19643959 entropy T*S EENTRO = -0.00117965 eigenvalues EBANDS = -2572.29314375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72830731 eV energy without entropy = -414.72712766 energy(sigma->0) = -414.72791409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2563 total energy-change (2. order) :-0.1721928E-04 (-0.1703315E-07) number of electron 674.0000009 magnetization -0.0007354 augmentation part 200.1297664 magnetization -0.0003652 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.059904 electrons x Angstroem Tr[quadrupol] -14435.114465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -0.038446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44541E-03 rms(broyden)= 0.44401E-03 rms(prec ) = 0.65164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 13.2266 9.2023 5.2700 3.3737 2.7480 2.1116 1.8469 1.8469 1.7501 1.5200 1.1120 0.7338 0.7338 0.8543 0.8250 0.7299 0.7299 0.5330 0.5330 0.0143 0.6220 0.6220 0.5337 0.4855 0.4252 0.3787 0.3682 0.1665 0.1853 0.1775 0.1725 0.3324 0.3228 0.3072 0.3036 0.2836 0.2716 0.2633 0.2378 0.2455 0.2429 0.2542 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61374116 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404121.27860658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54641277 PAW double counting = 61014.94383740 -59393.17837609 entropy T*S EENTRO = -0.00117826 eigenvalues EBANDS = -2572.43158677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72832453 eV energy without entropy = -414.72714627 energy(sigma->0) = -414.72793178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2611 total energy-change (2. order) :-0.1597413E-04 (-0.1678258E-07) number of electron 674.0000009 magnetization -0.0003970 augmentation part 200.1297720 magnetization -0.0001099 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.059673 electrons x Angstroem Tr[quadrupol] -14435.125689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction 0.139745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24311E-03 rms(broyden)= 0.24055E-03 rms(prec ) = 0.34942E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 13.2194 9.2850 5.2802 3.5010 2.7704 2.4486 1.8731 1.8731 1.6292 1.6292 1.0271 1.0271 0.9341 0.7407 0.7407 0.8226 0.5323 0.5323 0.6511 0.6511 0.6164 0.6164 0.0140 0.4902 0.4232 0.3815 0.3705 0.1665 0.1854 0.1776 0.1725 0.2190 0.3336 0.3238 0.3100 0.3055 0.2991 0.2829 0.2721 0.2531 0.2531 0.2426 0.2510 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79193350 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404121.30946824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54643579 PAW double counting = 61014.93052266 -59393.16498843 entropy T*S EENTRO = -0.00117709 eigenvalues EBANDS = -2572.57903055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72834051 eV energy without entropy = -414.72716342 energy(sigma->0) = -414.72794814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2387 total energy-change (2. order) :-0.1356885E-04 (-0.9035263E-08) number of electron 674.0000009 magnetization 0.0000420 augmentation part 200.1297689 magnetization 0.0002282 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.059459 electrons x Angstroem Tr[quadrupol] -14435.135442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 0.316649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26145E-03 rms(broyden)= 0.25909E-03 rms(prec ) = 0.38318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1721 11.6029 5.5583 3.5905 2.7232 2.2073 2.1233 1.7414 1.3650 1.2589 1.2589 1.2060 1.2060 0.9175 0.9031 0.0121 0.7217 0.7217 0.6243 0.6243 0.5892 0.5052 0.4259 0.3916 0.3916 0.1665 0.1725 0.1806 0.3651 0.3771 0.2061 0.3255 0.3137 0.3035 0.2419 0.2740 0.2661 0.2661 0.2558 0.2491 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96883761 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404121.31726071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54642336 PAW double counting = 61014.92244037 -59393.15682193 entropy T*S EENTRO = -0.00117756 eigenvalues EBANDS = -2572.74822707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72835408 eV energy without entropy = -414.72717652 energy(sigma->0) = -414.72796156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2564 total energy-change (2. order) :-0.8026582E-05 (-0.1467101E-07) number of electron 674.0000009 magnetization 0.0000420 augmentation part 200.1297689 magnetization 0.0002282 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.059305 electrons x Angstroem Tr[quadrupol] -14435.145623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 0.492771 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14496073 Ewald energy TEWEN = 354248.10679854 -Hartree energ DENC = -404121.33245044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54644487 PAW double counting = 61014.91333065 -59393.14762758 entropy T*S EENTRO = -0.00117667 eigenvalues EBANDS = -2572.90927551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72836210 eV energy without entropy = -414.72718543 energy(sigma->0) = -414.72796988 -------------------------------------------------------------------------------------------------------- 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 -73.9372 2 -73.9268 3 -73.9379 4 -73.9288 5 -73.9332 6 -73.9236 7 -73.9316 8 -73.9302 9 -73.9363 10 -73.9312 11 -73.9374 12 -73.9321 13 -73.9331 14 -73.9356 15 -73.9345 16 -73.9302 17 -74.4616 18 -74.4576 19 -74.4511 20 -74.4517 21 -74.4482 22 -74.4525 23 -74.4453 24 -74.4568 25 -74.4529 26 -74.4505 27 -74.4510 28 -74.4546 29 -74.4608 30 -74.4639 31 -74.4501 32 -74.4615 33 -74.4669 34 -74.4500 35 -74.4858 36 -74.4645 37 -74.4489 38 -74.4551 39 -74.4554 40 -74.4663 41 -74.4422 42 -74.4435 43 -74.4410 44 -74.4409 45 -74.4394 46 -74.4563 47 -74.4933 48 -74.4431 49 -73.9464 50 -73.9315 51 -73.9657 52 -73.9272 53 -73.9939 54 -73.9300 55 -73.9406 56 -73.9566 57 -73.9394 58 -73.9347 59 -73.9527 60 -73.9322 61 -73.9570 62 -73.9221 63 -73.9444 64 -73.9598 65 -38.4372 66 -40.3508 67 -39.4766 68 -40.0653 69 -77.0591 70 -76.4730 71 -76.2066 72 -75.8119 73 -94.7780 E-fermi : -0.2839 XC(G=0): -5.1354 alpha+bet : -5.3831 Fermi energy: -0.2838536562 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4563 1.00000 2 -20.8595 1.00000 3 -20.2903 1.00000 4 -19.9421 1.00000 5 -11.1615 1.00000 6 -9.8897 1.00000 7 -9.0614 1.00000 8 -8.5236 1.00000 9 -8.4646 1.00000 10 -8.0564 1.00000 11 -8.0517 1.00000 12 -8.0504 1.00000 13 -8.0450 1.00000 14 -8.0426 1.00000 15 -8.0413 1.00000 16 -7.4243 1.00000 17 -7.3634 1.00000 18 -7.1223 1.00000 19 -7.1190 1.00000 20 -7.1170 1.00000 21 -6.9864 1.00000 22 -6.9819 1.00000 23 -6.9772 1.00000 24 -6.9744 1.00000 25 -6.9649 1.00000 26 -6.9610 1.00000 27 -6.9554 1.00000 28 -6.9512 1.00000 29 -6.9472 1.00000 30 -6.6255 1.00000 31 -6.5392 1.00000 32 -6.5143 1.00000 33 -6.5133 1.00000 34 -6.4906 1.00000 35 -6.2643 1.00000 36 -6.2311 1.00000 37 -6.2150 1.00000 38 -6.2129 1.00000 39 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3.1362 0.00000 393 3.4037 0.00000 394 3.4278 0.00000 395 3.4538 0.00000 396 3.4674 0.00000 397 3.5090 0.00000 398 3.5882 0.00000 399 4.3013 0.00000 400 4.3541 0.00000 401 4.4253 0.00000 402 4.4299 0.00000 403 4.5175 0.00000 404 4.5769 0.00000 405 4.8385 0.00000 406 5.0473 0.00000 407 5.1961 0.00000 408 5.2066 0.00000 409 5.2721 0.00000 410 5.3090 0.00000 411 5.3421 0.00000 412 5.3588 0.00000 413 5.3786 0.00000 414 5.5876 0.00000 415 5.6668 0.00000 416 5.7267 0.00000 417 5.7531 0.00000 418 5.7719 0.00000 419 5.8261 0.00000 420 5.8717 0.00000 421 5.8869 0.00000 422 5.9936 0.00000 423 6.1502 0.00000 424 6.2308 0.00000 425 6.2894 0.00000 426 6.3335 0.00000 427 6.3559 0.00000 428 6.3792 0.00000 429 6.4281 0.00000 430 6.5671 0.00000 431 6.6942 0.00000 432 6.7567 0.00000 433 6.7837 0.00000 434 6.8264 0.00000 435 6.8480 0.00000 436 6.8744 0.00000 437 6.9531 0.00000 438 7.0833 0.00000 439 7.1034 0.00000 440 7.1211 0.00000 441 7.1536 0.00000 442 7.1954 0.00000 443 7.2074 0.00000 444 7.2842 0.00000 445 7.3498 0.00000 446 7.3773 0.00000 447 7.4504 0.00000 448 7.4955 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -22.4562 1.00000 2 -20.8594 1.00000 3 -20.2903 1.00000 4 -19.9420 1.00000 5 -11.1614 1.00000 6 -9.6463 1.00000 7 -9.0640 1.00000 8 -8.9620 1.00000 9 -8.4675 1.00000 10 -8.3563 1.00000 11 -8.3505 1.00000 12 -8.2804 1.00000 13 -7.6459 1.00000 14 -7.4663 1.00000 15 -7.4632 1.00000 16 -7.3358 1.00000 17 -7.1879 1.00000 18 -7.1343 1.00000 19 -7.1305 1.00000 20 -7.1257 1.00000 21 -7.1143 1.00000 22 -6.9517 1.00000 23 -6.9473 1.00000 24 -6.8929 1.00000 25 -6.7929 1.00000 26 -6.7904 1.00000 27 -6.7537 1.00000 28 -6.7281 1.00000 29 -6.7244 1.00000 30 -6.6790 1.00000 31 -6.6256 1.00000 32 -6.6107 1.00000 33 -6.5598 1.00000 34 -6.5210 1.00000 35 -6.5080 1.00000 36 -6.5017 1.00000 37 -6.4818 1.00000 38 -6.4027 1.00000 39 -6.3913 1.00000 40 -6.3880 1.00000 41 -6.3638 1.00000 42 -6.3601 1.00000 43 -6.2651 1.00000 44 -6.2506 1.00000 45 -6.2412 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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) -37.81171 E6 (eV) : -20.0052 E8 (eV) : -17.8065 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389846.69861389040.88987************ -398.85089 -95.72191 77.55281 Hartree400027.31508399395.41164************ -276.52750 -104.04004 85.99752 E(xc) -2989.48997 -2990.08592 -3008.35682 -0.47993 -0.01424 -0.01744 Local ************************807765.56498 662.21127 200.56118 -168.65818 n-local 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-.103E+02 -.113E+02 -.670E-05 -.399E-04 0.137E-02 ----------------------------------------------------------------------------------------------- -.566E+02 -.412E+02 0.238E+01 0.853E-13 0.654E-12 -.246E-10 0.566E+02 0.412E+02 -.197E+01 0.172E-03 -.164E-04 -.399E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00482 6.36654 0.02896 -0.008616 0.001242 -0.000933 9.61917 8.76592 0.02519 0.001002 0.002782 -0.013941 8.23406 6.36591 0.03151 0.004667 0.009650 0.001653 6.84791 8.76691 0.02864 -0.001756 -0.000932 0.008045 12.39121 3.96431 0.03101 0.000869 0.004317 0.007567 11.00535 1.56481 0.03018 0.008471 -0.002965 0.021316 9.61977 3.96541 0.02844 -0.001696 0.007910 0.003613 2.68910 1.56562 0.02858 0.008632 0.005301 -0.000820 15.16306 8.76663 0.03313 0.001512 0.000196 0.011683 13.77616 6.36604 0.03045 -0.006343 0.003544 -0.007746 12.39029 8.76599 0.02947 -0.002622 0.004163 -0.002806 5.46171 6.36573 0.03150 0.007877 0.003214 -0.001529 8.23379 1.56405 0.02975 -0.003909 0.004460 0.007449 6.84790 3.96520 0.03186 0.003027 0.001270 0.007291 5.46184 1.56491 0.03124 -0.008970 -0.004320 -0.000913 4.07563 3.96499 0.03045 0.000908 -0.002023 0.001376 12.39034 7.16336 2.32437 -0.001433 0.002073 -0.033392 11.00563 4.76379 2.32413 -0.015804 -0.009871 -0.012796 9.61935 7.16535 2.32739 0.000168 -0.003194 -0.042250 13.78039 4.76364 2.32823 -0.018436 -0.008493 -0.058169 11.00377 9.56428 2.32477 0.009382 -0.002056 -0.032023 4.07774 2.36659 2.32919 0.011699 -0.013418 -0.031164 8.23521 9.56600 2.32014 -0.001936 -0.005095 -0.031504 12.39729 2.36679 2.33125 -0.001739 -0.017557 -0.038597 8.23072 4.76588 2.32741 0.017769 -0.016186 -0.022646 6.84661 7.16220 2.32848 0.013023 -0.000954 -0.041594 5.46032 4.76402 2.33044 0.014333 -0.014480 -0.077565 15.16368 7.15961 2.32789 -0.006500 0.014319 -0.054397 9.62009 2.36378 2.32469 0.001793 -0.003063 -0.007703 13.77649 9.56453 2.32675 -0.005363 0.007169 -0.017803 6.84344 2.36531 2.32790 0.019579 -0.014032 -0.028345 16.54961 9.55948 2.33029 0.003306 0.004738 -0.016930 5.46439 3.16063 4.58836 0.012903 -0.017335 -0.014522 4.07518 5.55893 4.57629 -0.010701 -0.004456 -0.047445 2.69664 3.15968 4.59120 -0.033111 -0.018571 -0.018461 12.38683 5.55558 4.57504 -0.019986 -0.004467 -0.012760 6.85229 0.76098 4.58186 -0.001498 0.004965 0.032114 11.00455 7.95810 4.57814 0.004560 0.001842 0.004655 4.07582 0.75609 4.57687 0.005477 0.001591 0.011041 13.77702 7.96297 4.57458 -0.002067 0.016613 -0.003312 9.61811 5.55256 4.58446 -0.000406 -0.005907 0.019154 8.23730 3.15620 4.57931 0.022913 -0.021771 0.050348 6.85068 5.55514 4.58493 0.032281 0.006147 -0.059379 11.00339 3.15767 4.58193 -0.000398 -0.009488 0.012595 8.23288 7.96105 4.57605 0.004765 -0.004078 0.003198 1.30121 0.75918 4.57600 0.007307 -0.000493 0.014861 5.46229 7.95517 4.58682 0.004361 0.032722 -0.016003 9.61733 0.76108 4.58305 0.004831 -0.000041 0.026285 6.86513 3.93164 6.87239 -0.084037 0.021840 -0.174349 5.46065 1.53992 6.87045 -0.000964 -0.001424 0.061153 4.06141 3.94726 6.86660 -0.012572 -0.003851 -0.071490 8.23631 1.55249 6.90649 0.003716 -0.030697 -0.000897 5.46933 6.36600 6.84756 -0.002273 -0.022068 -0.074613 15.15666 8.75981 6.87505 -0.003599 0.009660 0.058872 13.75479 6.36331 6.84688 -0.005186 0.014929 -0.016266 12.38764 8.75415 6.87193 -0.000470 0.026356 0.040483 2.68571 1.54127 6.87167 0.001607 0.007907 0.047285 12.38044 3.94973 6.87320 -0.024358 0.008124 0.049032 11.00471 1.54926 6.87366 -0.009014 0.010660 0.046206 9.61985 3.94432 6.90564 0.053686 -0.019302 -0.014584 9.61878 8.74758 6.87383 0.006205 0.021749 0.032623 8.24701 6.35741 6.88322 0.056449 0.145422 -0.252236 6.85371 8.75611 6.87320 0.003807 0.014812 0.057171 11.00089 6.34950 6.87566 -0.017522 -0.011964 0.041757 8.26602 3.49949 9.36799 -0.441870 1.858628 1.583708 8.15464 5.50450 8.97463 0.447329 0.348716 -0.376545 5.56319 4.74658 9.45667 -0.590364 0.258234 -0.088648 4.78265 6.08380 9.41062 -0.292812 -0.425464 -0.066356 7.57312 4.85145 9.43060 0.380132 -1.188859 -0.303491 4.70171 5.13918 9.12962 0.643876 0.265464 0.596113 8.66511 3.47419 10.89894 -1.287629 -0.173160 -0.141063 6.24380 4.70445 11.44616 2.792498 -1.065574 0.541075 7.76738 4.67038 11.33649 -1.690762 -0.005122 -1.071737 ----------------------------------------------------------------------------------- total drift: -0.000206 0.000291 0.005248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.5400761630 eV energy without entropy= -452.5388994894 energy(sigma->0) = -452.53968394 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.201 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.274 7.197 7.836 18 0.366 0.273 7.197 7.836 19 0.366 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.837 22 0.366 0.274 7.198 7.837 23 0.365 0.273 7.198 7.837 24 0.365 0.273 7.196 7.835 25 0.366 0.273 7.197 7.836 26 0.366 0.273 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.838 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.275 7.195 7.836 34 0.367 0.275 7.200 7.842 35 0.366 0.276 7.193 7.835 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.836 38 0.366 0.273 7.198 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.837 42 0.365 0.273 7.198 7.837 43 0.366 0.274 7.200 7.840 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.192 7.835 48 0.366 0.273 7.199 7.837 49 0.368 0.215 7.221 7.804 50 0.375 0.214 7.205 7.795 51 0.360 0.212 7.212 7.783 52 0.374 0.215 7.203 7.792 53 0.365 0.218 7.215 7.798 54 0.375 0.215 7.205 7.795 55 0.376 0.214 7.212 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.205 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.217 7.207 7.800 61 0.376 0.217 7.201 7.794 62 0.381 0.221 7.220 7.822 63 0.376 0.216 7.203 7.795 64 0.376 0.217 7.201 7.794 65 0.661 0.225 0.097 0.983 66 1.165 0.668 0.346 2.180 67 1.130 0.629 0.337 2.096 68 1.158 0.612 0.341 2.111 69 0.154 0.624 0.000 0.778 70 0.148 0.636 0.000 0.784 71 0.155 0.617 0.000 0.772 72 0.155 0.617 0.000 0.772 73 0.529 0.659 0.087 1.275 -------------------------------------------------- tot 28.94 20.92 462.08 511.93 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): 5912.453 User time (sec): 4653.530 System time (sec): 1258.923 Elapsed time (sec): 5916.968 Maximum memory used (kb): 216540. Average memory used (kb): N/A Minor page faults: 134013 Major page faults: 0 Voluntary context switches: 2776